1Sodalite                                                                    Version        Oct 24 09:51:52 2012 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Tue Oct 23 20:29:17 2012         |
           |---------------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The last history record is :
     HSTRY219 GENLES  Win32  Oct 24 02:38:19 2012 Sdsq= 0.347E+04 S/E=  3.60     
 Data for bank  1 read from file PRL77452_77453_77454-0.GSS
 The powder pattern has  3830 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  3 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   16.2870   17.3140   20.0000 1000.0000
 Incident spectrum type  0 can be used in the region    1.000 msec to   20.000 msec
 The minimum possible weighted residual for this histogram is   0.0542
 Histogram no.  1 on file SOD_50TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.02 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.053942  9.053942  9.053942  angles =    90.000    90.000    90.000
  volume =     742.187
 Lattice parameters for phase 2 are:
  a,b,c  =  4.931353  4.931353  4.931353  angles =    90.000    90.000    90.000
  volume =     119.922
 Lattice parameters for phase 3 are:
  a,b,c  =  4.743637  4.743637 12.954699  angles =    90.000    90.000   120.000
  volume =     252.453
 Lattice parameters for phase 4 are:
  a,b,c  =  3.589080  3.589080  5.174915  angles =    90.000    90.000    90.000
  volume =      66.661
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02  -0.115958E+01   0.000000E+00   0.118177E+03
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.349605E+02   0.745081E+01   0.000000E+00   0.214262E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.400791E+03  -0.276470E+02   0.000000E+00   0.123129E+02
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 4 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.817129E+02   0.745081E+01   0.000000E+00   0.401406E+02
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Minimum d-spacing used to generate reflections   0.2440 for phase 1
 Minimum d-spacing used to generate reflections   0.4019 for phase 2
 Minimum d-spacing used to generate reflections   0.3725 for phase 3
 Minimum d-spacing used to generate reflections   0.3419 for phase 4
 Minimum d-spacing used to generate reflections   0.5941 for phase 1
 Minimum d-spacing used to generate reflections   0.9648 for phase 2
 Minimum d-spacing used to generate reflections   0.8997 for phase 3
 Minimum d-spacing used to generate reflections   0.8300 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is 13229
 Number of reflections generated for phase 1 is  4746
 Number of reflections generated for phase 2 is    74
 Number of reflections generated for phase 3 is   577
 Number of reflections generated for phase 4 is   501
 Total number of reflections generated for all phases is  5898
 CPU time =   0.05 sec. to generate reflections.
 CPU time =   0.70 sec. to locate reflection limits.
 Some peaks are more than 500 profile points wide - 
 check your profile coefficients for histogram  1
 CPU time =   0.03 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is 3246
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Oct 24 09:51:57 2012 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Oct 23 20:29:17 2012       |
             |----------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The experiment file is: SOD_50TNS_FL.EXP
 The last history record is :
     HSTRY220 POWPREF Win32  Oct 24 09:51:52 2012                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:51:57 2012 Page   2


 The atomic and magnetic scattering factors for  7 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344

 Space group  P -4 3 n           
 The lattice is acentric   primitive cubic         Laue symmetry m3m   
  Multiplicity of a general site is  24

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:51:57 2012 Page   3


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   0 3.4   0
 O-2     2 O1         24    1    1.0000   0 0.1521   0 0.1405   0 0.4427   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.4   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1806   0 0.1806   0 0.1806   0 2.6   0

 Space group  F m -3 m           
 The lattice is centric  F-centered cubic         Laue symmetry m3m   
  Multiplicity of a general site is 192
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4)     X      Y     -Z  ( 5)    -Z      X      Y  ( 6)     Y     -Z      X 
 ( 7)    -Z      X     -Y  ( 8)    -Y     -Z      X  ( 9)     Y     -Z     -X 
 (10)    -X      Y     -Z  (11)    -Z     -X      Y  (12)     X     -Y     -Z 
 (13)     Y      X      Z  (14)     Z      Y      X  (15)     X      Z      Y 
 (16)     Y      X     -Z  (17)    -Z      Y      X  (18)     X     -Z      Y 
 (19)    -Z      Y     -X  (20)    -X     -Z      Y  (21)     X     -Z     -Y 
 (22)    -Y      X     -Z  (23)    -Z     -Y      X  (24)     Y     -X     -Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 4.0   1

 Space group  R -3 c H           
 The lattice is centric  R-centered trigonal      Laue symmetry 3barm1
  Multiplicity of a general site is  36
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3533   2-0.2   3
 O       2 O          18 2(100)  1.0000   0 0.3069   4 0.0000   0 0.2500   0-0.1   5

 Space group  P 42/n m c         
 The lattice is centric   primitive tetragonal    Laue symmetry 4/mmm 
  Multiplicity of a general site is  16
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:51:57 2012 Page   4


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 3.8   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.0   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.053942   9.053942   9.053942   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.21990E-02   8   1.21990E-02   9   1.21990E-02   A  -2.96874E-10   0  -2.96874E-10   0  -2.96874E-10   0
 Constr. :          1.000  1          1.000  1          1.000  1          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.931353   4.931353   4.931353   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   4.11214E-02   B   4.11214E-02   C   4.11214E-02   D  -1.00073E-09   0  -1.00073E-09   0  -1.00073E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.743637   4.743637  12.954699   90.0000   90.0000  120.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   5.92537E-02   E   5.92537E-02   F   5.95862E-03  10   5.92537E-02  11  -7.92026E-10   0  -7.92026E-10   0
 Constr. :          1.000  3          1.000  3          1.000  4          1.000  3          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.589080   3.589080   5.174915   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   7.76307E-02  12   7.76307E-02  13   3.73417E-02  14  -1.88922E-09   0  -1.31027E-09   0  -1.31027E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:    1.0000       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:51:57 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    1.3268      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.0531      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    13.796      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.5229      18
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.24   0     5.100   0 0.000   0    5

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:51:57 2012 Page   6

 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:51:57 2012 Page   7


 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  2 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  3 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  4 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0


 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01  19-1.160E+00   0 0.000E+00   0 1.182E+02  1D
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      0.000  0      0.000  0      1.000 15
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.496E+01  1A 7.451E+00   0 0.000E+00   0 2.143E+00  1E
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 12      0.000  0      0.000  0      1.000 16
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.008E+02  1B-2.765E+01   0 0.000E+00   0 1.231E+01  1F
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 13      0.000  0      0.000  0      1.000 17
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 8.171E+01  1C 7.451E+00   0 0.000E+00   0 4.014E+01  20
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 14      0.000  0      0.000  0      1.000 18
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Diffuse scattering coefficients for powder data:
 No diffuse scattering coefficients for histogram    1

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.83395E+00  21-0.58476E+00  22 0.28690E+00  23-0.12392E+00  24 0.73326E-01  25-0.30187E-01  26
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.31252E-01  27-0.47065E-03  28 0.16737E-01  29-0.26556E-02  2A

 The constraint matrix has     42 terms
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  4301.8     0.0582 0.0669 0.0716 0.0775 0.0000 0.0000     0   0.336   0.756
 Powder totals     3729  4301.8     0.0582 0.0669 0.0716 0.0775 0.0000 0.0000     0   0.336

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 553 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.3018E+03 ( 7.0717E+00)
 Reduced CHI**2 =  1.165     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3934 R(F**2) =  0.0756
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3950E-04      4.40

 The value of the determinant is  2.4842*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.010gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.485
             Sigmas  :                                        0.458
             Shft/esd:                                        -1.10
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    1.21

 Atomic parameter sum(shift/error)**2 for phase 2 :      1.21
 Calculated unit cell formula weight:   828.800, density: 11.476gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353300   -0.134
             Sigmas  :                            0.000249    0.057
             Shft/esd:                                0.18     0.94
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.92

 O     (  2) Values  : 1.000  0.306965  0.000000  0.250000   -0.056
             Sigmas  :        0.000413                        0.034
             Shft/esd:            0.19                         0.36
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.17

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      1.09
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.685
             Sigmas  :                                        0.317
             Shft/esd:                                        -0.28
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.426
             Sigmas  :                                        0.369
             Shft/esd:                                         1.27
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.60

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.68
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.93415E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.07005                                                                                                       
 Sigmas   :   0.171259                                                                                                       
 Shift/esd:      -1.50                                                                                                       
 Wt. Frac.:    0.92225E-01                                                                                                   
 Sigmas   :   0.133991E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.55656                                                                                                       
 Sigmas   :   0.689468                                                                                                       
 Shift/esd:       0.73                                                                                                       
 Wt. Frac.:    0.41712                                                                                                       
 Sigmas   :   0.255669E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    15.5009                                                                                                       
 Sigmas   :    1.59337                                                                                                       
 Shift/esd:       1.07                                                                                                       
 Wt. Frac.:    0.39724                                                                                                       
 Sigmas   :   0.246126E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.93

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.25014                                                                                                       
 Sigmas   :   0.275222                                                                                                       
 Shift/esd:      -0.99                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.98

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.040107  9.040107  9.040107    90.000    90.000    90.000     738.789
 Sigmas   :  0.006251  0.006251  0.006251     0.000     0.000     0.000       1.532
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.927299  4.927299  4.927299    90.000    90.000    90.000     119.626
 Sigmas   :  0.000539  0.000539  0.000539     0.000     0.000     0.000       0.039
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742850  4.742850 12.954240    90.000    90.000   120.000     252.360
 Sigmas   :  0.000248  0.000248  0.001223     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589585  3.589585  5.172870    90.000    90.000    90.000      66.653
 Sigmas   :  0.000776  0.000776  0.001990     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    865.23

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.349E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.228E+02                        1.684E+01                      
 Shift/esd:                                                  -0.93                             1.99                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  8.072E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.574E+01                        3.627E+00                      
 Shift/esd:                                                   3.56                            -1.82                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.132E+02 -2.765E+01  0.000E+00  1.099E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.568E+01                        1.088E+00                      
 Shift/esd:                                                   1.58                            -2.44                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.271E+02  7.451E+00  0.000E+00  3.717E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.562E+01                        3.630E+00                      
 Shift/esd:                                                   1.63                            -1.64                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     16.77

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.442792E-01  -5.824785E-01   3.079922E-01  -1.158559E-01   8.876185E-02  -2.168746E-02
 Sigmas   :   5.419931E-03   8.634380E-03   7.696204E-03   6.994886E-03   6.428164E-03   5.879539E-03
 Shift/esd:           1.91           0.26           2.74           1.15           2.40           1.45
 Param.   :           7              8              9             10
 Coeff.   :   4.127132E-02   6.452408E-03   2.100993E-02  -3.099683E-03
 Sigmas   :   5.145111E-03   4.905312E-03   4.078498E-03   3.204004E-03
 Shift/esd:           1.95           1.41           1.05          -0.14
 Background coef. sum(shift/error)**2 :     27.30

 CPU times for matrix build     8.56 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 553:     374.87 Time:    8.56 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3750.2     0.0543 0.0623 0.0674 0.0733 0.0000 0.0000     0   0.376   0.754
 Powder totals     3729  3750.2     0.0543 0.0623 0.0674 0.0733 0.0000 0.0000     0   0.376

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 554 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7502E+03 ( 6.5368E-01)
 Reduced CHI**2 =  1.015     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3934 R(F**2) =  0.0925
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2634E-04      4.58

 The value of the determinant is  1.3644*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.019gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.053
             Sigmas  :                                        0.542
             Shft/esd:                                        -0.80
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.64

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.64
 Calculated unit cell formula weight:   828.800, density: 11.505gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353330   -0.111
             Sigmas  :                            0.000242    0.057
             Shft/esd:                                0.12     0.42
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.19

 O     (  2) Values  : 1.000  0.307008  0.000000  0.250000   -0.052
             Sigmas  :        0.000401                        0.033
             Shft/esd:            0.11                         0.12
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.22
 Calculated unit cell formula weight:   611.766, density:  4.025gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.678
             Sigmas  :                                        0.289
             Shft/esd:                                        -0.02
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.736
             Sigmas  :                                        0.350
             Shft/esd:                                         0.89
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.78

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.78
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.90903E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.02390                                                                                                       
 Sigmas   :   0.172459                                                                                                       
 Shift/esd:      -0.27                                                                                                       
 Wt. Frac.:    0.85874E-01                                                                                                   
 Sigmas   :   0.132219E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.75219                                                                                                       
 Sigmas   :   0.901321                                                                                                       
 Shift/esd:       0.22                                                                                                       
 Wt. Frac.:    0.41801                                                                                                       
 Sigmas   :   0.324740E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.2491                                                                                                       
 Sigmas   :    2.12427                                                                                                       
 Shift/esd:       0.35                                                                                                       
 Wt. Frac.:    0.40522                                                                                                       
 Sigmas   :   0.315083E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.24

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.20720                                                                                                       
 Sigmas   :   0.298271                                                                                                       
 Shift/esd:      -0.14                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.027424  9.027424  9.027424    90.000    90.000    90.000     735.684
 Sigmas   :  0.008044  0.008044  0.008044     0.000     0.000     0.000       1.967
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.923828  4.923828  4.923828    90.000    90.000    90.000     119.374
 Sigmas   :  0.000713  0.000713  0.000713     0.000     0.000     0.000       0.052
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742438  4.742438 12.953999    90.000    90.000   120.000     252.312
 Sigmas   :  0.000237  0.000237  0.001170     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589918  3.589918  5.171601    90.000    90.000    90.000      66.649
 Sigmas   :  0.000740  0.000740  0.001913     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    353.27

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.449E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.565E+02                        2.178E+01                      
 Shift/esd:                                                  -1.17                             0.91                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  8.799E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              4.648E+01                        5.519E+00                      
 Shift/esd:                                                   0.31                            -1.55                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.131E+02 -2.765E+01  0.000E+00  1.058E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.506E+01                        1.054E+00                      
 Shift/esd:                                                  -0.01                            -0.76                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:14 2012 Page  16


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.453E+02  7.451E+00  0.000E+00  3.614E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.684E+01                        3.514E+00                      
 Shift/esd:                                                   0.64                            -0.58                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      5.53

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.439984E-01  -5.808951E-01   3.069497E-01  -1.151646E-01   8.794887E-02  -2.171969E-02
 Sigmas   :   5.332808E-03   8.024069E-03   7.181555E-03   6.500723E-03   6.021170E-03   5.525623E-03
 Shift/esd:          -0.05           0.20          -0.15           0.11          -0.14          -0.01
 Param.   :           7              8              9             10
 Coeff.   :   4.047204E-02   6.097361E-03   2.081267E-02  -2.731536E-03
 Sigmas   :   4.829052E-03   4.587689E-03   3.837290E-03   3.037616E-03
 Shift/esd:          -0.17          -0.08          -0.05           0.12
 Background coef. sum(shift/error)**2 :      0.14

 CPU times for matrix build     8.50 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 554:     132.31 Time:    8.50 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:14 2012 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3647.7     0.0536 0.0611 0.0648 0.0702 0.0000 0.0000     0   0.385   0.752
 Powder totals     3729  3647.7     0.0536 0.0611 0.0648 0.0702 0.0000 0.0000     0   0.385

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 555 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6477E+03 (-5.3881E-01)
 Reduced CHI**2 = 0.9875     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3934 R(F**2) =  0.0828
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2129E-04      4.67

 The value of the determinant is  1.1438*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.028gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.882
             Sigmas  :                                        0.519
             Shft/esd:                                        -0.33
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.11
 Calculated unit cell formula weight:   828.800, density: 11.529gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353348   -0.099
             Sigmas  :                            0.000237    0.056
             Shft/esd:                                0.08     0.20
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.307024  0.000000  0.250000   -0.050
             Sigmas  :        0.000391                        0.032
             Shft/esd:            0.04                         0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.05
 Calculated unit cell formula weight:   611.766, density:  4.026gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:23 2012 Page  18


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.703
             Sigmas  :                                        0.277
             Shft/esd:                                         0.09
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.929
             Sigmas  :                                        0.342
             Shft/esd:                                         0.57
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.32

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.33
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.85033E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.13630                                                                                                       
 Sigmas   :   0.177213                                                                                                       
 Shift/esd:       0.63                                                                                                       
 Wt. Frac.:    0.89147E-01                                                                                                   
 Sigmas   :   0.126636E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.22751                                                                                                       
 Sigmas   :    1.01261                                                                                                       
 Shift/esd:       0.47                                                                                                       
 Wt. Frac.:    0.41854                                                                                                       
 Sigmas   :   0.340967E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    17.4592                                                                                                       
 Sigmas   :    2.41864                                                                                                       
 Shift/esd:       0.50                                                                                                       
 Wt. Frac.:    0.40728                                                                                                       
 Sigmas   :   0.334418E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.87

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.05954                                                                                                       
 Sigmas   :   0.320034                                                                                                       
 Shift/esd:      -0.46                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.21

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.020651  9.020651  9.020651    90.000    90.000    90.000     734.030
 Sigmas   :  0.009081  0.009081  0.009081     0.000     0.000     0.000       2.217
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:23 2012 Page  19

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922645  4.922645  4.922645    90.000    90.000    90.000     119.288
 Sigmas   :  0.000723  0.000723  0.000723     0.000     0.000     0.000       0.053
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742229  4.742229 12.953868    90.000    90.000   120.000     252.287
 Sigmas   :  0.000230  0.000230  0.001134     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590127  3.590127  5.170917    90.000    90.000    90.000      66.648
 Sigmas   :  0.000726  0.000726  0.001890     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     50.05

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.445E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.751E+02                        2.455E+01                      
 Shift/esd:                                                  -1.20                            -0.04                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.624E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              4.928E+01                        5.768E+00                      
 Shift/esd:                                                  -1.29                            -0.93                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.093E+02 -2.765E+01  0.000E+00  1.060E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.453E+01                        1.025E+00                      
 Shift/esd:                                                  -0.52                             0.03                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:23 2012 Page  20


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.572E+02  7.451E+00  0.000E+00  3.546E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.698E+01                        3.443E+00                      
 Shift/esd:                                                   0.42                            -0.39                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      2.46

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.454047E-01  -5.800142E-01   3.065469E-01  -1.148721E-01   8.698232E-02  -2.257119E-02
 Sigmas   :   5.440205E-03   7.899994E-03   7.085394E-03   6.398919E-03   5.953184E-03   5.471493E-03
 Shift/esd:           0.26           0.11          -0.06           0.05          -0.16          -0.16
 Param.   :           7              8              9             10
 Coeff.   :   3.983892E-02   6.176344E-03   2.140223E-02  -2.115509E-03
 Sigmas   :   4.771911E-03   4.522745E-03   3.802362E-03   3.028029E-03
 Shift/esd:          -0.13           0.02           0.16           0.20
 Background coef. sum(shift/error)**2 :      0.22

 CPU times for matrix build     8.47 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 555:      25.00 Time:    8.47 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:23 2012 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3589.2     0.0531 0.0607 0.0634 0.0694 0.0000 0.0000     0   0.390   0.751
 Powder totals     3729  3589.2     0.0531 0.0607 0.0634 0.0694 0.0000 0.0000     0   0.390

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 556 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5892E+03 (-1.2198E+00)
 Reduced CHI**2 = 0.9716     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3934 R(F**2) =  0.0788
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1885E-04      4.72

 The value of the determinant is  1.1668*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.032gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.848
             Sigmas  :                                        0.457
             Shft/esd:                                        -0.07
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.537gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353363   -0.094
             Sigmas  :                            0.000236    0.056
             Shft/esd:                                0.06     0.10
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.307034  0.000000  0.250000   -0.050
             Sigmas  :        0.000389                        0.032
             Shft/esd:            0.02                         0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:31 2012 Page  22


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.739
             Sigmas  :                                        0.275
             Shft/esd:                                         0.13
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.066
             Sigmas  :                                        0.342
             Shft/esd:                                         0.40
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.18
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.81100E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.20232                                                                                                       
 Sigmas   :   0.199788                                                                                                       
 Shift/esd:       0.33                                                                                                       
 Wt. Frac.:    0.89964E-01                                                                                                   
 Sigmas   :   0.136043E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.58622                                                                                                       
 Sigmas   :    1.14904                                                                                                       
 Shift/esd:       0.31                                                                                                       
 Wt. Frac.:    0.41900                                                                                                       
 Sigmas   :   0.368723E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.4254                                                                                                       
 Sigmas   :    2.75406                                                                                                       
 Shift/esd:       0.35                                                                                                       
 Wt. Frac.:    0.40994                                                                                                       
 Sigmas   :   0.361555E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.33

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.97003                                                                                                       
 Sigmas   :   0.317243                                                                                                       
 Shift/esd:      -0.28                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.08

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.017344  9.017344  9.017344    90.000    90.000    90.000     733.223
 Sigmas   :  0.009637  0.009637  0.009637     0.000     0.000     0.000       2.351
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:31 2012 Page  23

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922390  4.922390  4.922390    90.000    90.000    90.000     119.269
 Sigmas   :  0.000608  0.000608  0.000608     0.000     0.000     0.000       0.044
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742113  4.742113 12.953797    90.000    90.000   120.000     252.273
 Sigmas   :  0.000227  0.000227  0.001122     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590252  3.590252  5.170511    90.000    90.000    90.000      66.647
 Sigmas   :  0.000731  0.000731  0.001908     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      7.10

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.401E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.858E+02                        2.598E+01                      
 Shift/esd:                                                  -1.10                            -0.34                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.020E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.449E+01                        4.551E+00                      
 Shift/esd:                                                  -0.35                            -1.24                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.057E+02 -2.765E+01  0.000E+00  1.070E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.428E+01                        1.011E+00                      
 Shift/esd:                                                  -0.51                             0.20                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:31 2012 Page  24


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.643E+02  7.451E+00  0.000E+00  3.509E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.789E+01                        3.448E+00                      
 Shift/esd:                                                   0.24                            -0.22                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      2.94

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.464069E-01  -5.797520E-01   3.062357E-01  -1.147472E-01   8.642103E-02  -2.303701E-02
 Sigmas   :   5.389151E-03   7.826092E-03   7.019985E-03   6.341973E-03   5.903096E-03   5.422299E-03
 Shift/esd:           0.19           0.03          -0.04           0.02          -0.10          -0.09
 Param.   :           7              8              9             10
 Coeff.   :   3.945876E-02   6.109149E-03   2.167980E-02  -1.757380E-03
 Sigmas   :   4.722926E-03   4.474778E-03   3.769530E-03   3.009921E-03
 Shift/esd:          -0.08          -0.02           0.07           0.12
 Background coef. sum(shift/error)**2 :      0.08

 CPU times for matrix build     8.53 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 556:       7.20 Time:    8.53 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:31 2012 Page  25


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3576.6     0.0531 0.0606 0.0628 0.0688 0.0000 0.0000     0   0.391   0.750
 Powder totals     3729  3576.6     0.0531 0.0606 0.0628 0.0688 0.0000 0.0000     0   0.391

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 557 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5766E+03 (-1.3654E+00)
 Reduced CHI**2 = 0.9682     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3934 R(F**2) =  0.0782
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1838E-04      4.74

 The value of the determinant is  1.1599*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.034gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.841
             Sigmas  :                                        0.443
             Shft/esd:                                        -0.02
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.539gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353373   -0.091
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.04     0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307040  0.000000  0.250000   -0.049
             Sigmas  :        0.000387                        0.032
             Shft/esd:            0.01                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:40 2012 Page  26


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.776
             Sigmas  :                                        0.275
             Shft/esd:                                         0.13
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.164
             Sigmas  :                                        0.341
             Shft/esd:                                         0.29
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.10
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.79479E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.22564                                                                                                       
 Sigmas   :   0.212133                                                                                                       
 Shift/esd:       0.11                                                                                                       
 Wt. Frac.:    0.89876E-01                                                                                                   
 Sigmas   :   0.141575E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.73608                                                                                                       
 Sigmas   :    1.21950                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.41873                                                                                                       
 Sigmas   :   0.383685E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.8917                                                                                                       
 Sigmas   :    2.94069                                                                                                       
 Shift/esd:       0.16                                                                                                       
 Wt. Frac.:    0.41191                                                                                                       
 Sigmas   :   0.377072E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.05

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93634                                                                                                       
 Sigmas   :   0.307075                                                                                                       
 Shift/esd:      -0.11                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.015539  9.015539  9.015539    90.000    90.000    90.000     732.783
 Sigmas   :  0.009602  0.009602  0.009602     0.000     0.000     0.000       2.341
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:40 2012 Page  27

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922312  4.922312  4.922312    90.000    90.000    90.000     119.263
 Sigmas   :  0.000582  0.000582  0.000582     0.000     0.000     0.000       0.042
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742046  4.742046 12.953757    90.000    90.000   120.000     252.266
 Sigmas   :  0.000226  0.000226  0.001113     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590327  3.590327  5.170259    90.000    90.000    90.000      66.647
 Sigmas   :  0.000733  0.000733  0.001916     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.84

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.359E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.859E+02                        2.586E+01                      
 Shift/esd:                                                  -0.98                            -0.32                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.892E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.164E+01                        4.294E+00                      
 Shift/esd:                                                  -0.08                            -1.34                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.030E+02 -2.765E+01  0.000E+00  1.079E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.409E+01                        9.988E-01                      
 Shift/esd:                                                  -0.38                             0.18                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:40 2012 Page  28


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.679E+02  7.451E+00  0.000E+00  3.493E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.833E+01                        3.447E+00                      
 Shift/esd:                                                   0.12                            -0.09                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      2.89

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.467806E-01  -5.796464E-01   3.061336E-01  -1.146348E-01   8.618248E-02  -2.322514E-02
 Sigmas   :   5.306855E-03   7.805467E-03   6.999687E-03   6.329879E-03   5.884026E-03   5.399077E-03
 Shift/esd:           0.07           0.01          -0.01           0.02          -0.04          -0.03
 Param.   :           7              8              9             10
 Coeff.   :   3.928469E-02   6.082722E-03   2.183312E-02  -1.579415E-03
 Sigmas   :   4.699604E-03   4.460752E-03   3.761215E-03   3.001136E-03
 Shift/esd:          -0.04          -0.01           0.04           0.06
 Background coef. sum(shift/error)**2 :      0.02

 CPU times for matrix build     8.55 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 557:       4.23 Time:    8.55 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:40 2012 Page  29


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3573.4     0.0530 0.0604 0.0625 0.0685 0.0000 0.0000     0   0.391   0.750
 Powder totals     3729  3573.4     0.0530 0.0604 0.0625 0.0685 0.0000 0.0000     0   0.391

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 558 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5734E+03 (-1.4032E+00)
 Reduced CHI**2 = 0.9673     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3934 R(F**2) =  0.0779
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1868E-04      4.73

 The value of the determinant is  1.1737*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.036gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.841
             Sigmas  :                                        0.440
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353379   -0.090
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.03     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307043  0.000000  0.250000   -0.049
             Sigmas  :        0.000386                        0.032
             Shft/esd:            0.01                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:49 2012 Page  30


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.809
             Sigmas  :                                        0.275
             Shft/esd:                                         0.12
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.236
             Sigmas  :                                        0.341
             Shft/esd:                                         0.21
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78875E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.23266                                                                                                       
 Sigmas   :   0.214577                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.89704E-01                                                                                                   
 Sigmas   :   0.142145E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.78497                                                                                                       
 Sigmas   :    1.23246                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.41818                                                                                                       
 Sigmas   :   0.385183E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.0979                                                                                                       
 Sigmas   :    2.99024                                                                                                       
 Shift/esd:       0.07                                                                                                       
 Wt. Frac.:    0.41324                                                                                                       
 Sigmas   :   0.379650E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.92501                                                                                                       
 Sigmas   :   0.299097                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.014385  9.014385  9.014385    90.000    90.000    90.000     732.501
 Sigmas   :  0.009330  0.009330  0.009330     0.000     0.000     0.000       2.274
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:49 2012 Page  31

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922287  4.922287  4.922287    90.000    90.000    90.000     119.262
 Sigmas   :  0.000577  0.000577  0.000577     0.000     0.000     0.000       0.042
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742007  4.742007 12.953735    90.000    90.000   120.000     252.261
 Sigmas   :  0.000225  0.000225  0.001109     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590375  3.590375  5.170099    90.000    90.000    90.000      66.647
 Sigmas   :  0.000735  0.000735  0.001924     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.64

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.330E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.815E+02                        2.521E+01                      
 Shift/esd:                                                  -0.89                            -0.23                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.877E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.106E+01                        4.242E+00                      
 Shift/esd:                                                  -0.01                            -1.37                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.012E+02 -2.765E+01  0.000E+00  1.085E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.398E+01                        9.918E-01                      
 Shift/esd:                                                  -0.26                             0.13                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:49 2012 Page  32


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.697E+02  7.451E+00  0.000E+00  3.489E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.861E+01                        3.449E+00                      
 Shift/esd:                                                   0.06                            -0.03                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      2.74

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.469088E-01  -5.796117E-01   3.061149E-01  -1.145293E-01   8.607863E-02  -2.329705E-02
 Sigmas   :   5.243881E-03   7.797620E-03   6.991966E-03   6.327897E-03   5.877055E-03   5.388344E-03
 Shift/esd:           0.02           0.00           0.00           0.02          -0.02          -0.01
 Param.   :           7              8              9             10
 Coeff.   :   3.920555E-02   6.074870E-03   2.192659E-02  -1.489896E-03
 Sigmas   :   4.687878E-03   4.455297E-03   3.758377E-03   2.996784E-03
 Shift/esd:          -0.02           0.00           0.02           0.03
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 558:       3.30 Time:    8.67 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:49 2012 Page  33


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3572.2     0.0530 0.0604 0.0624 0.0683 0.0000 0.0000     0   0.391   0.750
 Powder totals     3729  3572.2     0.0530 0.0604 0.0624 0.0683 0.0000 0.0000     0   0.391

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 559 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5722E+03 (-1.4173E+00)
 Reduced CHI**2 = 0.9670     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3934 R(F**2) =  0.0777
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1923E-04      4.72

 The value of the determinant is  1.1979*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.036gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.844
             Sigmas  :                                        0.440
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353383   -0.090
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.02     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307044  0.000000  0.250000   -0.049
             Sigmas  :        0.000386                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.838
             Sigmas  :                                        0.275
             Shft/esd:                                         0.10
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.289
             Sigmas  :                                        0.341
             Shft/esd:                                         0.16
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.04
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78560E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.23560                                                                                                       
 Sigmas   :   0.213464                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.89558E-01                                                                                                   
 Sigmas   :   0.140866E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.80635                                                                                                       
 Sigmas   :    1.22280                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.41765                                                                                                       
 Sigmas   :   0.380983E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.2203                                                                                                       
 Sigmas   :    2.98254                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.41423                                                                                                       
 Sigmas   :   0.376527E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.91988                                                                                                       
 Sigmas   :   0.293081                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.013607  9.013607  9.013607    90.000    90.000    90.000     732.312
 Sigmas   :  0.009085  0.009085  0.009085     0.000     0.000     0.000       2.214
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:58 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922277  4.922277  4.922277    90.000    90.000    90.000     119.261
 Sigmas   :  0.000577  0.000577  0.000577     0.000     0.000     0.000       0.042
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741983  4.741983 12.953721    90.000    90.000   120.000     252.258
 Sigmas   :  0.000224  0.000224  0.001108     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590407  3.590407  5.169993    90.000    90.000    90.000      66.647
 Sigmas   :  0.000738  0.000738  0.001933     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.25

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.311E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.773E+02                        2.457E+01                      
 Shift/esd:                                                  -0.83                            -0.15                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.887E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.100E+01                        4.237E+00                      
 Shift/esd:                                                   0.01                            -1.38                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.000E+02 -2.765E+01  0.000E+00  1.090E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.392E+01                        9.882E-01                      
 Shift/esd:                                                  -0.17                             0.08                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:58 2012 Page  36


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.706E+02  7.451E+00  0.000E+00  3.489E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.885E+01                        3.454E+00                      
 Shift/esd:                                                   0.03                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      2.64

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.469710E-01  -5.796006E-01   3.061221E-01  -1.144418E-01   8.602259E-02  -2.333203E-02
 Sigmas   :   5.199320E-03   7.793874E-03   6.987423E-03   6.327414E-03   5.871497E-03   5.379914E-03
 Shift/esd:           0.01           0.00           0.00           0.01          -0.01          -0.01
 Param.   :           7              8              9             10
 Coeff.   :   3.916313E-02   6.075943E-03   2.199684E-02  -1.431242E-03
 Sigmas   :   4.679397E-03   4.452338E-03   3.757209E-03   2.993558E-03
 Shift/esd:          -0.01           0.00           0.02           0.02
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 559:       2.91 Time:    8.67 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:52:58 2012 Page  37


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3571.7     0.0530 0.0603 0.0624 0.0682 0.0000 0.0000     0   0.391   0.750
 Powder totals     3729  3571.7     0.0530 0.0603 0.0624 0.0682 0.0000 0.0000     0   0.391

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 560 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5717E+03 (-1.4231E+00)
 Reduced CHI**2 = 0.9669     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3934 R(F**2) =  0.0775
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1963E-04      4.71

 The value of the determinant is  1.2130*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.037gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.847
             Sigmas  :                                        0.440
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353385   -0.090
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307045  0.000000  0.250000   -0.049
             Sigmas  :        0.000386                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:53:06 2012 Page  38


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.862
             Sigmas  :                                        0.276
             Shft/esd:                                         0.09
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.330
             Sigmas  :                                        0.342
             Shft/esd:                                         0.12
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78353E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.23727                                                                                                       
 Sigmas   :   0.212395                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.89444E-01                                                                                                   
 Sigmas   :   0.139809E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.81870                                                                                                       
 Sigmas   :    1.21412                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.41721                                                                                                       
 Sigmas   :   0.377568E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.3064                                                                                                       
 Sigmas   :    2.97382                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.41499                                                                                                       
 Sigmas   :   0.373952E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.91688                                                                                                       
 Sigmas   :   0.289361                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.013078  9.013078  9.013078    90.000    90.000    90.000     732.182
 Sigmas   :  0.008919  0.008919  0.008919     0.000     0.000     0.000       2.174
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922274  4.922274  4.922274    90.000    90.000    90.000     119.261
 Sigmas   :  0.000577  0.000577  0.000577     0.000     0.000     0.000       0.042
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741969  4.741969 12.953712    90.000    90.000   120.000     252.256
 Sigmas   :  0.000224  0.000224  0.001107     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590430  3.590430  5.169921    90.000    90.000    90.000      66.646
 Sigmas   :  0.000740  0.000740  0.001941     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.11

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.300E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.744E+02                        2.414E+01                      
 Shift/esd:                                                  -0.80                            -0.10                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.900E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.106E+01                        4.242E+00                      
 Shift/esd:                                                   0.01                            -1.39                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.993E+02 -2.765E+01  0.000E+00  1.092E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.389E+01                        9.861E-01                      
 Shift/esd:                                                  -0.11                             0.05                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.710E+02  7.451E+00  0.000E+00  3.492E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.905E+01                        3.460E+00                      
 Shift/esd:                                                   0.01                             0.02                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      2.58

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.470101E-01  -5.795978E-01   3.061352E-01  -1.143716E-01   8.598662E-02  -2.335266E-02
 Sigmas   :   5.172158E-03   7.792027E-03   6.984909E-03   6.327363E-03   5.868216E-03   5.374657E-03
 Shift/esd:           0.01           0.00           0.00           0.01          -0.01           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.913778E-02   6.080925E-03   2.205322E-02  -1.387723E-03
 Sigmas   :   4.674199E-03   4.450688E-03   3.756936E-03   2.992062E-03
 Shift/esd:          -0.01           0.00           0.02           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 560:       2.72 Time:    8.64 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:53:06 2012 Page  41


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3571.5     0.0530 0.0603 0.0623 0.0681 0.0000 0.0000     0   0.391   0.750
 Powder totals     3729  3571.5     0.0530 0.0603 0.0623 0.0681 0.0000 0.0000     0   0.391

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 561 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5715E+03 (-1.4256E+00)
 Reduced CHI**2 = 0.9668     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3934 R(F**2) =  0.0775
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1997E-04      4.70

 The value of the determinant is  1.2260*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.037gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.850
             Sigmas  :                                        0.441
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353386   -0.090
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307045  0.000000  0.250000   -0.049
             Sigmas  :        0.000386                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.882
             Sigmas  :                                        0.277
             Shft/esd:                                         0.07
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.361
             Sigmas  :                                        0.342
             Shft/esd:                                         0.09
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78206E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.23838                                                                                                       
 Sigmas   :   0.211368                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.89355E-01                                                                                                   
 Sigmas   :   0.138885E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.82672                                                                                                       
 Sigmas   :    1.20599                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.41685                                                                                                       
 Sigmas   :   0.374563E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.3706                                                                                                       
 Sigmas   :    2.96371                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.41559                                                                                                       
 Sigmas   :   0.371599E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.91492                                                                                                       
 Sigmas   :   0.286475                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012719  9.012719  9.012719    90.000    90.000    90.000     732.095
 Sigmas   :  0.008812  0.008812  0.008812     0.000     0.000     0.000       2.147
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922272  4.922272  4.922272    90.000    90.000    90.000     119.261
 Sigmas   :  0.000578  0.000578  0.000578     0.000     0.000     0.000       0.042
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741960  4.741960 12.953708    90.000    90.000   120.000     252.255
 Sigmas   :  0.000224  0.000224  0.001107     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590446  3.590446  5.169870    90.000    90.000    90.000      66.646
 Sigmas   :  0.000742  0.000742  0.001947     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.05

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.292E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.726E+02                        2.384E+01                      
 Shift/esd:                                                  -0.77                            -0.06                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.910E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.112E+01                        4.248E+00                      
 Shift/esd:                                                   0.01                            -1.39                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.988E+02 -2.765E+01  0.000E+00  1.094E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.386E+01                        9.846E-01                      
 Shift/esd:                                                  -0.07                             0.03                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.712E+02  7.451E+00  0.000E+00  3.495E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.919E+01                        3.465E+00                      
 Shift/esd:                                                   0.01                             0.02                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      2.54

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.470375E-01  -5.795985E-01   3.061495E-01  -1.143161E-01   8.596157E-02  -2.336620E-02
 Sigmas   :   5.151862E-03   7.790667E-03   6.983235E-03   6.327631E-03   5.865206E-03   5.370453E-03
 Shift/esd:           0.01           0.00           0.00           0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.912184E-02   6.087666E-03   2.209925E-02  -1.353822E-03
 Sigmas   :   4.670219E-03   4.449739E-03   3.756671E-03   2.990279E-03
 Shift/esd:           0.00           0.00           0.01           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.67 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 561:       2.62 Time:    8.69 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:53:15 2012 Page  45


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3571.4     0.0530 0.0603 0.0623 0.0680 0.0000 0.0000     0   0.391   0.750
 Powder totals     3729  3571.4     0.0530 0.0603 0.0623 0.0680 0.0000 0.0000     0   0.391

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 562 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5714E+03 (-1.4266E+00)
 Reduced CHI**2 = 0.9668     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3934 R(F**2) =  0.0775
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2013E-04      4.70

 The value of the determinant is  1.2293*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.853
             Sigmas  :                                        0.441
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353387   -0.090
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307045  0.000000  0.250000   -0.049
             Sigmas  :        0.000386                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:53:24 2012 Page  46


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.898
             Sigmas  :                                        0.278
             Shft/esd:                                         0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.386
             Sigmas  :                                        0.342
             Shft/esd:                                         0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78096E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.23918                                                                                                       
 Sigmas   :   0.210993                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.89287E-01                                                                                                   
 Sigmas   :   0.138453E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.83236                                                                                                       
 Sigmas   :    1.20273                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41656                                                                                                       
 Sigmas   :   0.373206E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.4197                                                                                                       
 Sigmas   :    2.96303                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.41605                                                                                                       
 Sigmas   :   0.370695E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.91354                                                                                                       
 Sigmas   :   0.285087                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012476  9.012476  9.012476    90.000    90.000    90.000     732.036
 Sigmas   :  0.008745  0.008745  0.008745     0.000     0.000     0.000       2.131
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:53:24 2012 Page  47

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922271  4.922271  4.922271    90.000    90.000    90.000     119.261
 Sigmas   :  0.000579  0.000579  0.000579     0.000     0.000     0.000       0.042
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741954  4.741954 12.953705    90.000    90.000   120.000     252.255
 Sigmas   :  0.000224  0.000224  0.001106     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590458  3.590458  5.169834    90.000    90.000    90.000      66.646
 Sigmas   :  0.000744  0.000744  0.001952     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.02

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.287E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.714E+02                        2.367E+01                      
 Shift/esd:                                                  -0.76                            -0.04                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.917E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.117E+01                        4.253E+00                      
 Shift/esd:                                                   0.00                            -1.40                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.985E+02 -2.765E+01  0.000E+00  1.095E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.385E+01                        9.839E-01                      
 Shift/esd:                                                  -0.04                             0.02                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 09:53:24 2012 Page  48


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.712E+02  7.451E+00  0.000E+00  3.498E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.930E+01                        3.469E+00                      
 Shift/esd:                                                   0.00                             0.02                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      2.52

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.470576E-01  -5.795999E-01   3.061620E-01  -1.142723E-01   8.594289E-02  -2.337576E-02
 Sigmas   :   5.141220E-03   7.790030E-03   6.982667E-03   6.327990E-03   5.864377E-03   5.368777E-03
 Shift/esd:           0.00           0.00           0.00           0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.911117E-02   6.094704E-03   2.213658E-02  -1.327072E-03
 Sigmas   :   4.668453E-03   4.449232E-03   3.756755E-03   2.989927E-03
 Shift/esd:           0.00           0.00           0.01           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.56 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 562:       2.57 Time:    8.56 sec
1Sodalite                                                                    Version        Oct 29 21:01:53 2012 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Tue Oct 23 19:29:17 2012         |
           |---------------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The last history record is :
     HSTRY221 GENLES  Win32  Oct 24 09:53:15 2012 Sdsq= 0.357E+04 S/E=  2.57     
 Data for bank  1 read from file PRL77452_77453_77454-0.GSS
 The powder pattern has  3830 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  3 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   16.2870   17.3140   20.0000 1000.0000
 Incident spectrum type  0 can be used in the region    1.000 msec to   20.000 msec
 The minimum possible weighted residual for this histogram is   0.0542
 Histogram no.  1 on file SOD_50TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.012476  9.012476  9.012476  angles =    90.000    90.000    90.000
  volume =     732.036
 Lattice parameters for phase 2 are:
  a,b,c  =  4.922271  4.922271  4.922271  angles =    90.000    90.000    90.000
  volume =     119.260
 Lattice parameters for phase 3 are:
  a,b,c  =  4.741954  4.741954 12.953705  angles =    90.000    90.000   120.000
  volume =     252.255
 Lattice parameters for phase 4 are:
  a,b,c  =  3.590458  3.590458  5.169834  angles =    90.000    90.000    90.000
  volume =      66.646
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02  -0.115958E+01   0.000000E+00   0.128711E+03
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.491705E+02   0.745081E+01   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.398472E+03  -0.276470E+02   0.000000E+00   0.109483E+02
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 4 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.171223E+03   0.745081E+01   0.000000E+00   0.349845E+02
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Minimum d-spacing used to generate reflections   0.2305 for phase 1
 Minimum d-spacing used to generate reflections   0.4077 for phase 2
 Minimum d-spacing used to generate reflections   0.3787 for phase 3
 Minimum d-spacing used to generate reflections   0.3503 for phase 4
 Minimum d-spacing used to generate reflections   0.5522 for phase 1
 Minimum d-spacing used to generate reflections   0.9704 for phase 2
 Minimum d-spacing used to generate reflections   0.9095 for phase 3
 Minimum d-spacing used to generate reflections   0.8428 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is 14998
 Number of reflections generated for phase 1 is  5530
 Number of reflections generated for phase 2 is    71
 Number of reflections generated for phase 3 is   552
 Number of reflections generated for phase 4 is   471
 Total number of reflections generated for all phases is  6624
 CPU time =   0.06 sec. to generate reflections.
 CPU time =   0.76 sec. to locate reflection limits.
 Some peaks are more than 500 profile points wide - 
 check your profile coefficients for histogram  1
 CPU time =   0.05 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is 3740
 CPU time =   0.02 sec. to update file 
1Sodalite                                                                    Version        Oct 29 21:01:58 2012 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Oct 23 19:29:17 2012       |
             |----------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The experiment file is: SOD_50TNS_FL.EXP
 The last history record is :
     HSTRY222 POWPREF Win32  Oct 29 21:01:53 2012                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:01:58 2012 Page   2


 The atomic and magnetic scattering factors for  7 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344

 Space group  P -4 3 n           
 The lattice is acentric   primitive cubic         Laue symmetry m3m   
  Multiplicity of a general site is  24

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:01:58 2012 Page   3


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   0 3.4   0
 O-2     2 O1         24    1    1.0000   0 0.1521   0 0.1405   0 0.4427   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.4   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1806   0 0.1806   0 0.1806   0 2.6   0

 Space group  F m -3 m           
 The lattice is centric  F-centered cubic         Laue symmetry m3m   
  Multiplicity of a general site is 192
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4)     X      Y     -Z  ( 5)    -Z      X      Y  ( 6)     Y     -Z      X 
 ( 7)    -Z      X     -Y  ( 8)    -Y     -Z      X  ( 9)     Y     -Z     -X 
 (10)    -X      Y     -Z  (11)    -Z     -X      Y  (12)     X     -Y     -Z 
 (13)     Y      X      Z  (14)     Z      Y      X  (15)     X      Z      Y 
 (16)     Y      X     -Z  (17)    -Z      Y      X  (18)     X     -Z      Y 
 (19)    -Z      Y     -X  (20)    -X     -Z      Y  (21)     X     -Z     -Y 
 (22)    -Y      X     -Z  (23)    -Z     -Y      X  (24)     Y     -X     -Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 2.9   1

 Space group  R -3 c H           
 The lattice is centric  R-centered trigonal      Laue symmetry 3barm1
  Multiplicity of a general site is  36
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3534   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3070   4 0.0000   0 0.2500   0 0.0   5

 Space group  P 42/n m c         
 The lattice is centric   primitive tetragonal    Laue symmetry 4/mmm 
  Multiplicity of a general site is  16
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:01:58 2012 Page   4


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 3.9   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 8.4   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.012476   9.012476   9.012476   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23115E-02   8   1.23115E-02   9   1.23115E-02   A  -2.99612E-10   0  -2.99612E-10   0  -2.99612E-10   0
 Constr. :          1.000  1          1.000  1          1.000  1          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.922271   4.922271   4.922271   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   4.12733E-02   B   4.12733E-02   C   4.12733E-02   D  -1.00442E-09   0  -1.00442E-09   0  -1.00442E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.741954   4.741954  12.953705   90.0000   90.0000  120.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   5.92958E-02   E   5.92958E-02   F   5.95953E-03  10   5.92958E-02  11  -7.92367E-10   0  -7.92367E-10   0
 Constr. :          1.000  3          1.000  3          1.000  4          1.000  3          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.590458   3.590458   5.169834   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   7.75712E-02  12   7.75712E-02  13   3.74151E-02  14  -1.88777E-09   0  -1.31106E-09   0  -1.31106E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:    1.0000       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:    1.2392      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    7.8324      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    19.420      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.9135      18
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.24   0     5.100   0 0.000   0    5

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
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 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  4:
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 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  2 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  3 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  4 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0


 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01  19-1.160E+00   0 0.000E+00   0 1.287E+02  1D
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      0.000  0      0.000  0      1.000 15
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.917E+01  1A 7.451E+00   0 0.000E+00   0 0.000E+00  1E
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 12      0.000  0      0.000  0      1.000 16
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.985E+02  1B-2.765E+01   0 0.000E+00   0 1.095E+01  1F
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 13      0.000  0      0.000  0      1.000 17
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.712E+02  1C 7.451E+00   0 0.000E+00   0 3.498E+01  20
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 14      0.000  0      0.000  0      1.000 18
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Diffuse scattering coefficients for powder data:
 No diffuse scattering coefficients for histogram    1

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.84706E+00  21-0.57960E+00  22 0.30616E+00  23-0.11427E+00  24 0.85943E-01  25-0.23376E-01  26
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.39111E-01  27 0.60947E-02  28 0.22137E-01  29-0.13271E-02  2A

 The constraint matrix has     42 terms
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3568.5     0.0530 0.0602 0.0623 0.0680 0.0000 0.0000     0   0.391   0.674
 Powder totals     3729  3568.5     0.0530 0.0602 0.0623 0.0680 0.0000 0.0000     0   0.391

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 563 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5685E+03 (-1.4599E+00)
 Reduced CHI**2 = 0.9660     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 4509 R(F**2) =  0.0794
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2058E-04      4.69

 The value of the determinant is  1.2294*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.854
             Sigmas  :                                        0.441
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353387   -0.091
             Sigmas  :                            0.000234    0.056
             Shft/esd:                                0.00    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307048  0.000000  0.250000   -0.049
             Sigmas  :        0.000386                        0.032
             Shft/esd:            0.01                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.912
             Sigmas  :                                        0.278
             Shft/esd:                                         0.05
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.412
             Sigmas  :                                        0.343
             Shft/esd:                                         0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.79061E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.19742                                                                                                       
 Sigmas   :   0.209458                                                                                                       
 Shift/esd:      -0.20                                                                                                       
 Wt. Frac.:    0.87344E-01                                                                                                   
 Sigmas   :   0.139442E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.72499                                                                                                       
 Sigmas   :    1.18975                                                                                                       
 Shift/esd:      -0.09                                                                                                       
 Wt. Frac.:    0.41593                                                                                                       
 Sigmas   :   0.374149E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.2568                                                                                                       
 Sigmas   :    2.93693                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.41766                                                                                                       
 Sigmas   :   0.370946E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.05

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93899                                                                                                       
 Sigmas   :   0.281574                                                                                                       
 Shift/esd:       0.09                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012229  9.012229  9.012229    90.000    90.000    90.000     731.976
 Sigmas   :  0.008686  0.008686  0.008686     0.000     0.000     0.000       2.116
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922294  4.922294  4.922294    90.000    90.000    90.000     119.262
 Sigmas   :  0.000579  0.000579  0.000579     0.000     0.000     0.000       0.042
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741950  4.741950 12.953702    90.000    90.000   120.000     252.254
 Sigmas   :  0.000224  0.000224  0.001106     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590478  3.590478  5.169754    90.000    90.000    90.000      66.646
 Sigmas   :  0.000745  0.000745  0.001955     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.05

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.294E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.704E+02                        2.341E+01                      
 Shift/esd:                                                  -0.78                             0.06                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.523E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.198E+01                        4.341E+00                      
 Shift/esd:                                                   0.38                            -1.77                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.983E+02 -2.765E+01  0.000E+00  1.094E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.378E+01                        9.772E-01                      
 Shift/esd:                                                  -0.02                            -0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.675E+02  7.451E+00  0.000E+00  3.529E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.946E+01                        3.483E+00                      
 Shift/esd:                                                  -0.13                             0.17                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.76

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.467314E-01  -5.796071E-01   3.063831E-01  -1.140934E-01   8.608270E-02  -2.319677E-02
 Sigmas   :   5.122694E-03   7.781419E-03   6.963022E-03   6.323096E-03   5.855833E-03   5.359493E-03
 Shift/esd:          -0.06           0.00           0.03           0.03           0.02           0.03
 Param.   :           7              8              9             10
 Coeff.   :   3.925503E-02   6.251070E-03   2.225616E-02  -1.282325E-03
 Sigmas   :   4.658374E-03   4.426745E-03   3.729118E-03   2.982988E-03
 Shift/esd:           0.03           0.04           0.03           0.02
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     8.94 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 563:       4.05 Time:    8.94 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3578.0     0.0531 0.0603 0.0625 0.0681 0.0000 0.0000     0   0.390   0.674
 Powder totals     3729  3578.0     0.0531 0.0603 0.0625 0.0681 0.0000 0.0000     0   0.390

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 564 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5780E+03 (-1.3494E+00)
 Reduced CHI**2 = 0.9686     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 4509 R(F**2) =  0.0792
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2097E-04      4.68

 The value of the determinant is  1.2031*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.852
             Sigmas  :                                        0.455
             Shft/esd:                                        -0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353387   -0.092
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307050  0.000000  0.250000   -0.049
             Sigmas  :        0.000386                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.925
             Sigmas  :                                        0.279
             Shft/esd:                                         0.05
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.431
             Sigmas  :                                        0.343
             Shft/esd:                                         0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78862E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.19808                                                                                                       
 Sigmas   :   0.202987                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.87172E-01                                                                                                   
 Sigmas   :   0.134819E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.74270                                                                                                       
 Sigmas   :    1.16436                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.41583                                                                                                       
 Sigmas   :   0.365300E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.3271                                                                                                       
 Sigmas   :    2.88943                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.41813                                                                                                       
 Sigmas   :   0.363734E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93503                                                                                                       
 Sigmas   :   0.283020                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012181  9.012181  9.012181    90.000    90.000    90.000     731.964
 Sigmas   :  0.008658  0.008658  0.008658     0.000     0.000     0.000       2.110
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922295  4.922295  4.922295    90.000    90.000    90.000     119.262
 Sigmas   :  0.000607  0.000607  0.000607     0.000     0.000     0.000       0.044
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741948  4.741948 12.953701    90.000    90.000   120.000     252.254
 Sigmas   :  0.000224  0.000224  0.001108     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590490  3.590490  5.169707    90.000    90.000    90.000      66.646
 Sigmas   :  0.000746  0.000746  0.001959     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.01

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.296E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.696E+02                        2.330E+01                      
 Shift/esd:                                                  -0.78                             0.02                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.800E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.518E+01                        4.644E+00                      
 Shift/esd:                                                   0.16                            -1.71                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.982E+02 -2.765E+01  0.000E+00  1.095E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.380E+01                        9.788E-01                      
 Shift/esd:                                                  -0.02                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.658E+02  7.451E+00  0.000E+00  3.545E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.931E+01                        3.481E+00                      
 Shift/esd:                                                  -0.06                             0.09                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.55

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.467805E-01  -5.796040E-01   3.063776E-01  -1.140755E-01   8.605248E-02  -2.321854E-02
 Sigmas   :   5.137411E-03   7.792292E-03   6.972949E-03   6.331921E-03   5.863674E-03   5.367352E-03
 Shift/esd:           0.01           0.00           0.00           0.00          -0.01           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.924152E-02   6.252666E-03   2.228826E-02  -1.250393E-03
 Sigmas   :   4.665236E-03   4.433559E-03   3.735245E-03   2.987383E-03
 Shift/esd:           0.00           0.00           0.01           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.95 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 564:       3.61 Time:    8.95 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:16 2012 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3580.4     0.0531 0.0603 0.0626 0.0682 0.0000 0.0000     0   0.390   0.674
 Powder totals     3729  3580.4     0.0531 0.0603 0.0626 0.0682 0.0000 0.0000     0   0.390

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 565 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5804E+03 (-1.3215E+00)
 Reduced CHI**2 = 0.9693     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 4509 R(F**2) =  0.0793
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2078E-04      4.68

 The value of the determinant is  1.1699*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.850
             Sigmas  :                                        0.458
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353387   -0.092
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307050  0.000000  0.250000   -0.049
             Sigmas  :        0.000386                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.936
             Sigmas  :                                        0.279
             Shft/esd:                                         0.04
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.446
             Sigmas  :                                        0.343
             Shft/esd:                                         0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78810E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.19737                                                                                                       
 Sigmas   :   0.204296                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.87064E-01                                                                                                   
 Sigmas   :   0.135615E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.74465                                                                                                       
 Sigmas   :    1.17285                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41567                                                                                                       
 Sigmas   :   0.367829E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.3550                                                                                                       
 Sigmas   :    2.91400                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.41846                                                                                                       
 Sigmas   :   0.366378E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93456                                                                                                       
 Sigmas   :   0.283882                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012174  9.012174  9.012174    90.000    90.000    90.000     731.962
 Sigmas   :  0.008701  0.008701  0.008701     0.000     0.000     0.000       2.120
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922291  4.922291  4.922291    90.000    90.000    90.000     119.262
 Sigmas   :  0.000614  0.000614  0.000614     0.000     0.000     0.000       0.045
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741946  4.741946 12.953700    90.000    90.000   120.000     252.254
 Sigmas   :  0.000224  0.000224  0.001107     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590498  3.590498  5.169677    90.000    90.000    90.000      66.646
 Sigmas   :  0.000748  0.000748  0.001964     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.297E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.704E+02                        2.343E+01                      
 Shift/esd:                                                  -0.78                             0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.915E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.636E+01                        4.743E+00                      
 Shift/esd:                                                   0.06                            -1.69                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.981E+02 -2.765E+01  0.000E+00  1.095E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.380E+01                        9.790E-01                      
 Shift/esd:                                                  -0.01                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.650E+02  7.451E+00  0.000E+00  3.553E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.934E+01                        3.485E+00                      
 Shift/esd:                                                  -0.03                             0.05                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.47

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.467892E-01  -5.796067E-01   3.063850E-01  -1.140503E-01   8.604313E-02  -2.322037E-02
 Sigmas   :   5.143645E-03   7.795003E-03   6.975997E-03   6.334549E-03   5.866881E-03   5.370665E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.924107E-02   6.259863E-03   2.231203E-02  -1.233396E-03
 Sigmas   :   4.667819E-03   4.435503E-03   3.737179E-03   2.989241E-03
 Shift/esd:           0.00           0.00           0.01           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.88 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 565:       3.49 Time:    8.88 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:25 2012 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3581.4     0.0531 0.0603 0.0626 0.0682 0.0000 0.0000     0   0.390   0.674
 Powder totals     3729  3581.4     0.0531 0.0603 0.0626 0.0682 0.0000 0.0000     0   0.390

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 566 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5814E+03 (-1.3096E+00)
 Reduced CHI**2 = 0.9695     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 4509 R(F**2) =  0.0794
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2064E-04      4.69

 The value of the determinant is  1.1515*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.849
             Sigmas  :                                        0.459
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353387   -0.092
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307050  0.000000  0.250000   -0.049
             Sigmas  :        0.000387                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:34 2012 Page  22


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.945
             Sigmas  :                                        0.280
             Shft/esd:                                         0.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.458
             Sigmas  :                                        0.344
             Shft/esd:                                         0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78789E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.19690                                                                                                       
 Sigmas   :   0.204953                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.87006E-01                                                                                                   
 Sigmas   :   0.136024E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.74371                                                                                                       
 Sigmas   :    1.17764                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41551                                                                                                       
 Sigmas   :   0.369336E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.3712                                                                                                       
 Sigmas   :    2.92889                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.41870                                                                                                       
 Sigmas   :   0.368002E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93478                                                                                                       
 Sigmas   :   0.284911                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012173  9.012173  9.012173    90.000    90.000    90.000     731.962
 Sigmas   :  0.008714  0.008714  0.008714     0.000     0.000     0.000       2.123
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922288  4.922288  4.922288    90.000    90.000    90.000     119.262
 Sigmas   :  0.000618  0.000618  0.000618     0.000     0.000     0.000       0.045
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741945  4.741945 12.953697    90.000    90.000   120.000     252.254
 Sigmas   :  0.000224  0.000224  0.001108     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590503  3.590503  5.169657    90.000    90.000    90.000      66.646
 Sigmas   :  0.000749  0.000749  0.001968     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.298E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.707E+02                        2.351E+01                      
 Shift/esd:                                                  -0.78                             0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.963E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.685E+01                        4.785E+00                      
 Shift/esd:                                                   0.03                            -1.68                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.981E+02 -2.765E+01  0.000E+00  1.095E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.380E+01                        9.792E-01                      
 Shift/esd:                                                  -0.01                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:34 2012 Page  24


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.646E+02  7.451E+00  0.000E+00  3.558E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.937E+01                        3.488E+00                      
 Shift/esd:                                                  -0.01                             0.03                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.44

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.467895E-01  -5.796112E-01   3.063951E-01  -1.140282E-01   8.603852E-02  -2.321873E-02
 Sigmas   :   5.150909E-03   7.796322E-03   6.977642E-03   6.335882E-03   5.869318E-03   5.373477E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.924301E-02   6.266864E-03   2.233101E-02  -1.221769E-03
 Sigmas   :   4.669804E-03   4.436436E-03   3.738340E-03   2.991032E-03
 Shift/esd:           0.00           0.00           0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.91 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 566:       3.45 Time:    8.91 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:34 2012 Page  25


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3581.9     0.0531 0.0603 0.0626 0.0682 0.0000 0.0000     0   0.390   0.674
 Powder totals     3729  3581.9     0.0531 0.0603 0.0626 0.0682 0.0000 0.0000     0   0.390

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 567 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5819E+03 (-1.3047E+00)
 Reduced CHI**2 = 0.9696     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 4509 R(F**2) =  0.0794
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2070E-04      4.68

 The value of the determinant is  1.1502*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.849
             Sigmas  :                                        0.459
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353387   -0.092
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307050  0.000000  0.250000   -0.049
             Sigmas  :        0.000387                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:43 2012 Page  26


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.952
             Sigmas  :                                        0.280
             Shft/esd:                                         0.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.467
             Sigmas  :                                        0.344
             Shft/esd:                                         0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78777E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.19659                                                                                                       
 Sigmas   :   0.204727                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.86970E-01                                                                                                   
 Sigmas   :   0.135858E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.74241                                                                                                       
 Sigmas   :    1.17586                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41537                                                                                                       
 Sigmas   :   0.368803E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.3826                                                                                                       
 Sigmas   :    2.92746                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41888                                                                                                       
 Sigmas   :   0.367650E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93508                                                                                                       
 Sigmas   :   0.284547                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012174  9.012174  9.012174    90.000    90.000    90.000     731.962
 Sigmas   :  0.008719  0.008719  0.008719     0.000     0.000     0.000       2.125
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922287  4.922287  4.922287    90.000    90.000    90.000     119.262
 Sigmas   :  0.000619  0.000619  0.000619     0.000     0.000     0.000       0.045
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741945  4.741945 12.953696    90.000    90.000   120.000     252.254
 Sigmas   :  0.000224  0.000224  0.001108     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590508  3.590508  5.169643    90.000    90.000    90.000      66.646
 Sigmas   :  0.000750  0.000750  0.001970     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.298E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.708E+02                        2.349E+01                      
 Shift/esd:                                                  -0.78                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.984E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.706E+01                        4.802E+00                      
 Shift/esd:                                                   0.01                            -1.68                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.981E+02 -2.765E+01  0.000E+00  1.095E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.380E+01                        9.791E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:43 2012 Page  28


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.644E+02  7.451E+00  0.000E+00  3.562E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.941E+01                        3.490E+00                      
 Shift/esd:                                                  -0.01                             0.02                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.43

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.467880E-01  -5.796143E-01   3.064037E-01  -1.140093E-01   8.603552E-02  -2.321643E-02
 Sigmas   :   5.148497E-03   7.796614E-03   6.978125E-03   6.336324E-03   5.869168E-03   5.373101E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.924532E-02   6.273742E-03   2.234675E-02  -1.212524E-03
 Sigmas   :   4.669751E-03   4.436799E-03   3.738479E-03   2.990544E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.92 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 567:       3.44 Time:    8.92 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:43 2012 Page  29


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3582.0     0.0531 0.0603 0.0626 0.0682 0.0000 0.0000     0   0.390   0.674
 Powder totals     3729  3582.0     0.0531 0.0603 0.0626 0.0682 0.0000 0.0000     0   0.390

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 568 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5820E+03 (-1.3029E+00)
 Reduced CHI**2 = 0.9697     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 4509 R(F**2) =  0.0794
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2071E-04      4.68

 The value of the determinant is  1.1476*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.850
             Sigmas  :                                        0.459
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353387   -0.092
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307050  0.000000  0.250000   -0.049
             Sigmas  :        0.000387                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:52 2012 Page  30


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.957
             Sigmas  :                                        0.281
             Shft/esd:                                         0.02
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.475
             Sigmas  :                                        0.344
             Shft/esd:                                         0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78766E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.19641                                                                                                       
 Sigmas   :   0.204694                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.86945E-01                                                                                                   
 Sigmas   :   0.135821E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.74152                                                                                                       
 Sigmas   :    1.17558                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41526                                                                                                       
 Sigmas   :   0.368733E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.3920                                                                                                       
 Sigmas   :    2.92902                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41902                                                                                                       
 Sigmas   :   0.367703E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93529                                                                                                       
 Sigmas   :   0.284575                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012176  9.012176  9.012176    90.000    90.000    90.000     731.963
 Sigmas   :  0.008723  0.008723  0.008723     0.000     0.000     0.000       2.125
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:52 2012 Page  31

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922287  4.922287  4.922287    90.000    90.000    90.000     119.262
 Sigmas   :  0.000619  0.000619  0.000619     0.000     0.000     0.000       0.045
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741945  4.741945 12.953696    90.000    90.000   120.000     252.254
 Sigmas   :  0.000224  0.000224  0.001108     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590512  3.590512  5.169633    90.000    90.000    90.000      66.646
 Sigmas   :  0.000751  0.000751  0.001972     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.299E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.708E+02                        2.350E+01                      
 Shift/esd:                                                  -0.78                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.993E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.715E+01                        4.810E+00                      
 Shift/esd:                                                   0.01                            -1.68                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.981E+02 -2.765E+01  0.000E+00  1.095E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.380E+01                        9.791E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:52 2012 Page  32


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.642E+02  7.451E+00  0.000E+00  3.564E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.944E+01                        3.491E+00                      
 Shift/esd:                                                   0.00                             0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.43

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.467872E-01  -5.796167E-01   3.064112E-01  -1.139944E-01   8.603307E-02  -2.321497E-02
 Sigmas   :   5.149318E-03   7.797022E-03   6.978093E-03   6.336347E-03   5.868818E-03   5.372742E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.924692E-02   6.279232E-03   2.235967E-02  -1.204978E-03
 Sigmas   :   4.669594E-03   4.436908E-03   3.738741E-03   2.990724E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.92 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 568:       3.44 Time:    8.92 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:02:52 2012 Page  33


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3582.1     0.0531 0.0603 0.0626 0.0682 0.0000 0.0000     0   0.390   0.674
 Powder totals     3729  3582.1     0.0531 0.0603 0.0626 0.0682 0.0000 0.0000     0   0.390

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 569 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5821E+03 (-1.3021E+00)
 Reduced CHI**2 = 0.9697     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 4509 R(F**2) =  0.0794
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2072E-04      4.68

 The value of the determinant is  1.1463*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.850
             Sigmas  :                                        0.459
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353387   -0.092
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307050  0.000000  0.250000   -0.049
             Sigmas  :        0.000387                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:01 2012 Page  34


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.962
             Sigmas  :                                        0.281
             Shft/esd:                                         0.02
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.481
             Sigmas  :                                        0.344
             Shft/esd:                                         0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78760E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.19623                                                                                                       
 Sigmas   :   0.204652                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.86926E-01                                                                                                   
 Sigmas   :   0.135786E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.74045                                                                                                       
 Sigmas   :    1.17524                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41518                                                                                                       
 Sigmas   :   0.368653E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.3985                                                                                                       
 Sigmas   :    2.93000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41914                                                                                                       
 Sigmas   :   0.367729E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93555                                                                                                       
 Sigmas   :   0.284556                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012177  9.012177  9.012177    90.000    90.000    90.000     731.963
 Sigmas   :  0.008725  0.008725  0.008725     0.000     0.000     0.000       2.126
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922287  4.922287  4.922287    90.000    90.000    90.000     119.262
 Sigmas   :  0.000620  0.000620  0.000620     0.000     0.000     0.000       0.045
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741944  4.741944 12.953696    90.000    90.000   120.000     252.254
 Sigmas   :  0.000224  0.000224  0.001108     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590515  3.590515  5.169626    90.000    90.000    90.000      66.646
 Sigmas   :  0.000751  0.000751  0.001974     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.299E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.709E+02                        2.350E+01                      
 Shift/esd:                                                  -0.78                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.998E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.719E+01                        4.813E+00                      
 Shift/esd:                                                   0.00                            -1.68                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.981E+02 -2.765E+01  0.000E+00  1.095E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.380E+01                        9.791E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:01 2012 Page  36


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.642E+02  7.451E+00  0.000E+00  3.565E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.947E+01                        3.493E+00                      
 Shift/esd:                                                   0.00                             0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.43

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.467854E-01  -5.796185E-01   3.064173E-01  -1.139823E-01   8.603156E-02  -2.321310E-02
 Sigmas   :   5.149617E-03   7.797385E-03   6.977997E-03   6.336264E-03   5.868390E-03   5.372200E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.924865E-02   6.283773E-03   2.236978E-02  -1.199144E-03
 Sigmas   :   4.669330E-03   4.436924E-03   3.738955E-03   2.990905E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.89 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 569:       3.44 Time:    8.89 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:01 2012 Page  37


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3582.1     0.0531 0.0603 0.0626 0.0681 0.0000 0.0000     0   0.390   0.674
 Powder totals     3729  3582.1     0.0531 0.0603 0.0626 0.0681 0.0000 0.0000     0   0.390

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 570 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5821E+03 (-1.3015E+00)
 Reduced CHI**2 = 0.9697     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 4509 R(F**2) =  0.0794
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2073E-04      4.68

 The value of the determinant is  1.1451*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.851
             Sigmas  :                                        0.459
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353387   -0.092
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307050  0.000000  0.250000   -0.049
             Sigmas  :        0.000387                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:10 2012 Page  38


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.965
             Sigmas  :                                        0.281
             Shft/esd:                                         0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.485
             Sigmas  :                                        0.344
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78752E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.19617                                                                                                       
 Sigmas   :   0.204629                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.86912E-01                                                                                                   
 Sigmas   :   0.135758E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.74002                                                                                                       
 Sigmas   :    1.17507                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41511                                                                                                       
 Sigmas   :   0.368604E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.4047                                                                                                       
 Sigmas   :    2.93090                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41923                                                                                                       
 Sigmas   :   0.367748E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93565                                                                                                       
 Sigmas   :   0.284591                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012178  9.012178  9.012178    90.000    90.000    90.000     731.963
 Sigmas   :  0.008727  0.008727  0.008727     0.000     0.000     0.000       2.126
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:10 2012 Page  39

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922287  4.922287  4.922287    90.000    90.000    90.000     119.262
 Sigmas   :  0.000620  0.000620  0.000620     0.000     0.000     0.000       0.045
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741944  4.741944 12.953696    90.000    90.000   120.000     252.253
 Sigmas   :  0.000224  0.000224  0.001108     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590517  3.590517  5.169621    90.000    90.000    90.000      66.646
 Sigmas   :  0.000752  0.000752  0.001975     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.299E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.709E+02                        2.350E+01                      
 Shift/esd:                                                  -0.78                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  6.000E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.721E+01                        4.816E+00                      
 Shift/esd:                                                   0.00                            -1.68                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.981E+02 -2.765E+01  0.000E+00  1.095E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.380E+01                        9.791E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:10 2012 Page  40


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.641E+02  7.451E+00  0.000E+00  3.566E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.949E+01                        3.493E+00                      
 Shift/esd:                                                   0.00                             0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.43

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.467852E-01  -5.796204E-01   3.064216E-01  -1.139733E-01   8.602972E-02  -2.321266E-02
 Sigmas   :   5.149558E-03   7.797226E-03   6.978258E-03   6.336495E-03   5.868679E-03   5.372548E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.924937E-02   6.287139E-03   2.237783E-02  -1.194436E-03
 Sigmas   :   4.669604E-03   4.437048E-03   3.738966E-03   2.990874E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.81 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 570:       3.44 Time:    8.83 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:10 2012 Page  41


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3582.2     0.0531 0.0603 0.0626 0.0681 0.0000 0.0000     0   0.390   0.674
 Powder totals     3729  3582.2     0.0531 0.0603 0.0626 0.0681 0.0000 0.0000     0   0.390

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 571 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5822E+03 (-1.3012E+00)
 Reduced CHI**2 = 0.9697     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 4509 R(F**2) =  0.0794
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2077E-04      4.68

 The value of the determinant is  1.1465*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.851
             Sigmas  :                                        0.459
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353386   -0.092
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307050  0.000000  0.250000   -0.049
             Sigmas  :        0.000387                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:19 2012 Page  42


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.968
             Sigmas  :                                        0.281
             Shft/esd:                                         0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.489
             Sigmas  :                                        0.344
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78747E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.19609                                                                                                       
 Sigmas   :   0.204473                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.86901E-01                                                                                                   
 Sigmas   :   0.135648E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.73950                                                                                                       
 Sigmas   :    1.17386                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41506                                                                                                       
 Sigmas   :   0.368235E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.4090                                                                                                       
 Sigmas   :    2.92916                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41929                                                                                                       
 Sigmas   :   0.367464E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93577                                                                                                       
 Sigmas   :   0.284327                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012180  9.012180  9.012180    90.000    90.000    90.000     731.964
 Sigmas   :  0.008729  0.008729  0.008729     0.000     0.000     0.000       2.127
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:19 2012 Page  43

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922287  4.922287  4.922287    90.000    90.000    90.000     119.262
 Sigmas   :  0.000620  0.000620  0.000620     0.000     0.000     0.000       0.045
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741944  4.741944 12.953696    90.000    90.000   120.000     252.253
 Sigmas   :  0.000224  0.000224  0.001108     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590518  3.590518  5.169616    90.000    90.000    90.000      66.646
 Sigmas   :  0.000752  0.000752  0.001976     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.299E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.709E+02                        2.348E+01                      
 Shift/esd:                                                  -0.78                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  6.002E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.723E+01                        4.817E+00                      
 Shift/esd:                                                   0.00                            -1.68                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.981E+02 -2.765E+01  0.000E+00  1.095E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.379E+01                        9.790E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:19 2012 Page  44


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.641E+02  7.451E+00  0.000E+00  3.567E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.950E+01                        3.494E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.44

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.467845E-01  -5.796216E-01   3.064252E-01  -1.139660E-01   8.602846E-02  -2.321189E-02
 Sigmas   :   5.148383E-03   7.797267E-03   6.977963E-03   6.336374E-03   5.867844E-03   5.371694E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.925018E-02   6.289951E-03   2.238421E-02  -1.190771E-03
 Sigmas   :   4.669029E-03   4.437017E-03   3.739012E-03   2.990602E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     8.94 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 571:       3.44 Time:    8.95 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:19 2012 Page  45


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3582.2     0.0531 0.0603 0.0626 0.0681 0.0000 0.0000     0   0.390   0.674
 Powder totals     3729  3582.2     0.0531 0.0603 0.0626 0.0681 0.0000 0.0000     0   0.390

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 572 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5822E+03 (-1.3009E+00)
 Reduced CHI**2 = 0.9697     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 4509 R(F**2) =  0.0794
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2077E-04      4.68

 The value of the determinant is  1.1457*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.851
             Sigmas  :                                        0.459
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353386   -0.092
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307050  0.000000  0.250000   -0.049
             Sigmas  :        0.000387                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:28 2012 Page  46


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.970
             Sigmas  :                                        0.281
             Shft/esd:                                         0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.492
             Sigmas  :                                        0.344
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78745E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.19600                                                                                                       
 Sigmas   :   0.204477                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.86892E-01                                                                                                   
 Sigmas   :   0.135649E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.73888                                                                                                       
 Sigmas   :    1.17388                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41501                                                                                                       
 Sigmas   :   0.368261E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.4120                                                                                                       
 Sigmas   :    2.93006                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41935                                                                                                       
 Sigmas   :   0.367534E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93592                                                                                                       
 Sigmas   :   0.284371                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.012181  9.012181  9.012181    90.000    90.000    90.000     731.964
 Sigmas   :  0.008730  0.008730  0.008730     0.000     0.000     0.000       2.127
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:28 2012 Page  47

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922287  4.922287  4.922287    90.000    90.000    90.000     119.262
 Sigmas   :  0.000620  0.000620  0.000620     0.000     0.000     0.000       0.045
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741944  4.741944 12.953696    90.000    90.000   120.000     252.253
 Sigmas   :  0.000224  0.000224  0.001108     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590520  3.590520  5.169613    90.000    90.000    90.000      66.646
 Sigmas   :  0.000752  0.000752  0.001977     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  1.300E+02  0.000E+00  0.000E+00
 Sigmas   :                                              1.709E+02                        2.349E+01                      
 Shift/esd:                                                  -0.78                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  6.003E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.723E+01                        4.817E+00                      
 Shift/esd:                                                   0.00                            -1.68                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.981E+02 -2.765E+01  0.000E+00  1.095E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.379E+01                        9.790E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:03:28 2012 Page  48


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.641E+02  7.451E+00  0.000E+00  3.568E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.952E+01                        3.495E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.44

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.467836E-01  -5.796227E-01   3.064285E-01  -1.139600E-01   8.602805E-02  -2.321089E-02
 Sigmas   :   5.148319E-03   7.797241E-03   6.978150E-03   6.336444E-03   5.868078E-03   5.371891E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   3.925119E-02   6.292227E-03   2.238911E-02  -1.188074E-03
 Sigmas   :   4.669241E-03   4.437080E-03   3.739020E-03   2.990634E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     9.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 572:       3.44 Time:    9.03 sec

----------------------------------------------
     Archiving SOD_50TNS_FL.EXP as SOD_50TNS_FL.O03
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 16:07:34 2012 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Tue Nov 01 21:34:33 2011         |
           |---------------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The last history record is :
     HSTRY224 EXPGUI 1175 1177 (109 changes) -- 11/12/12 16:07:33                
 Data for bank  1 read from file PRL77452_77453_77454-0.GSS
 The powder pattern has  3830 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  3 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   16.2870   17.3140   20.0000 1000.0000
 Incident spectrum type  0 can be used in the region    1.000 msec to   20.000 msec
 The minimum possible weighted residual for this histogram is   0.0542
 Histogram no.  1 on file SOD_50TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.012181  9.012181  9.012181  angles =    90.000    90.000    90.000
  volume =     731.964
 Lattice parameters for phase 2 are:
  a,b,c  =  4.922287  4.922287  4.922287  angles =    90.000    90.000    90.000
  volume =     119.262
 Lattice parameters for phase 3 are:
  a,b,c  =  4.741944  4.741944 12.953696  angles =    90.000    90.000   120.000
  volume =     252.253
 Lattice parameters for phase 4 are:
  a,b,c  =  3.590520  3.590520  5.169613  angles =    90.000    90.000    90.000
  volume =      66.646
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.428700E+02   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.428700E+02   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.428700E+02   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 4 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.428700E+02   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Minimum d-spacing used to generate reflections   0.3941 for phase 1
 Minimum d-spacing used to generate reflections   0.3941 for phase 2
 Minimum d-spacing used to generate reflections   0.3941 for phase 3
 Minimum d-spacing used to generate reflections   0.3941 for phase 4
 Minimum d-spacing used to generate reflections   0.9517 for phase 1
 Minimum d-spacing used to generate reflections   0.9517 for phase 2
 Minimum d-spacing used to generate reflections   0.9517 for phase 3
 Minimum d-spacing used to generate reflections   0.9517 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4282
 Number of reflections generated for phase 1 is  1157
 Number of reflections generated for phase 2 is    78
 Number of reflections generated for phase 3 is   484
 Number of reflections generated for phase 4 is   336
 Total number of reflections generated for all phases is  2055
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.28 sec. to locate reflection limits.
 CPU time =   0.03 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  414
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Nov 12 16:07:37 2012 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 21:34:33 2011       |
             |----------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The experiment file is: SOD_50TNS_FL.EXP
 The last history record is :
     HSTRY225 POWPREF Win32  Nov 12 16:07:34 2012                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:07:37 2012 Page   2


 The atomic and magnetic scattering factors for  7 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344

 Space group  P -4 3 n           
 The lattice is acentric   primitive cubic         Laue symmetry m3m   
  Multiplicity of a general site is  24

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
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 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   0 3.4   0
 O-2     2 O1         24    1    1.0000   0 0.1521   0 0.1405   0 0.4427   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.4   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1806   0 0.1806   0 0.1806   0 2.6   0

 Space group  F m -3 m           
 The lattice is centric  F-centered cubic         Laue symmetry m3m   
  Multiplicity of a general site is 192
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4)     X      Y     -Z  ( 5)    -Z      X      Y  ( 6)     Y     -Z      X 
 ( 7)    -Z      X     -Y  ( 8)    -Y     -Z      X  ( 9)     Y     -Z     -X 
 (10)    -X      Y     -Z  (11)    -Z     -X      Y  (12)     X     -Y     -Z 
 (13)     Y      X      Z  (14)     Z      Y      X  (15)     X      Z      Y 
 (16)     Y      X     -Z  (17)    -Z      Y      X  (18)     X     -Z      Y 
 (19)    -Z      Y     -X  (20)    -X     -Z      Y  (21)     X     -Z     -Y 
 (22)    -Y      X     -Z  (23)    -Z     -Y      X  (24)     Y     -X     -Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 2.9   1

 Space group  R -3 c H           
 The lattice is centric  R-centered trigonal      Laue symmetry 3barm1
  Multiplicity of a general site is  36
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3534   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3070   4 0.0000   0 0.2500   0 0.0   5

 Space group  P 42/n m c         
 The lattice is centric   primitive tetragonal    Laue symmetry 4/mmm 
  Multiplicity of a general site is  16
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
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 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 4.0   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 8.5   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.012181   9.012181   9.012181   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23123E-02   8   1.23123E-02   9   1.23123E-02   A  -2.99632E-10   0  -2.99632E-10   0  -2.99632E-10   0
 Constr. :          1.000  1          1.000  1          1.000  1          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.922287   4.922287   4.922287   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   4.12730E-02   B   4.12730E-02   C   4.12730E-02   D  -1.00442E-09   0  -1.00442E-09   0  -1.00442E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.741944   4.741944  12.953696   90.0000   90.0000  120.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   5.92961E-02   E   5.92961E-02   F   5.95954E-03  10   5.92961E-02  11  -7.92370E-10   0  -7.92370E-10   0
 Constr. :          1.000  3          1.000  3          1.000  4          1.000  3          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.590520   3.590520   5.169613   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   7.75685E-02  12   7.75685E-02  13   3.74183E-02  14  -1.88770E-09   0  -1.31109E-09   0  -1.31109E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:    1.0000       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:    1.1960      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    7.7389      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    19.412      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.9359      18
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.90   0     5.100   0 0.000   0    5

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
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 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  4:
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 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  2 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  3 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  4 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Diffuse scattering coefficients for powder data:
 No diffuse scattering coefficients for histogram    1

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.84678E+00  19-0.57962E+00  1A 0.30643E+00  1B-0.11396E+00  1C 0.86028E-01  1D-0.23211E-01  1E
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.39251E-01  1F 0.62922E-02  20 0.22389E-01  21-0.11881E-02  22

 The constraint matrix has     34 terms
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  21082.     0.1288 0.1257 0.2484 0.1989 0.0000 0.0000     0   0.114   0.989
 Powder totals     3729  21082.     0.1288 0.1257 0.2484 0.1989 0.0000 0.0000     0   0.114

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 573 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.1082E+04 ( 2.0198E+02)
 Reduced CHI**2 =  5.695     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.1565
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1331E-02      2.88

 The value of the determinant is  3.6787*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.038gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.140
             Sigmas  :                                        1.171
             Shft/esd:                                         0.25
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.06
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353242    0.106
             Sigmas  :                            0.000429    0.089
             Shft/esd:                               -0.34     2.23
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    5.08

 O     (  2) Values  : 1.000  0.307201  0.000000  0.250000    0.116
             Sigmas  :        0.000638                        0.048
             Shft/esd:            0.24                         3.44
 O        moved  0.00A     sum(shift/e.s.d)**2 :   11.90

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :     16.97
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.044
             Sigmas  :                                        0.451
             Shft/esd:                                         0.16
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.452
             Sigmas  :                                        0.547
             Shft/esd:                                        -1.90
 O        moved  0.00A     sum(shift/e.s.d)**2 :    3.62

 Atomic parameter sum(shift/error)**2 for phase 4 :      3.65
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.55359E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.27307                                                                                                       
 Sigmas   :   0.182163                                                                                                       
 Shift/esd:       5.91                                                                                                       
 Wt. Frac.:    0.11610                                                                                                       
 Sigmas   :   0.822396E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.8618                                                                                                       
 Sigmas   :   0.345601                                                                                                       
 Shift/esd:      11.93                                                                                                       
 Wt. Frac.:    0.44720                                                                                                       
 Sigmas   :   0.720268E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    25.1094                                                                                                       
 Sigmas   :    1.23369                                                                                                       
 Shift/esd:       4.62                                                                                                       
 Wt. Frac.:    0.38134                                                                                                       
 Sigmas   :   0.115913E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :    198.61

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.552774                                                                                                       
 Sigmas   :   0.825803E-01                                                                                                   
 Shift/esd:     -16.75                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    280.52

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.010051  9.010051  9.010051    90.000    90.000    90.000     731.445
 Sigmas   :  0.001558  0.001558  0.001558     0.000     0.000     0.000       0.379
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921934  4.921934  4.921934    90.000    90.000    90.000     119.236
 Sigmas   :  0.001667  0.001667  0.001667     0.000     0.000     0.000       0.121
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741302  4.741302 12.951841    90.000    90.000   120.000     252.149
 Sigmas   :  0.000260  0.000260  0.001290     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590239  3.590239  5.169257    90.000    90.000    90.000      66.631
 Sigmas   :  0.000529  0.000529  0.001266     0.000     0.000     0.000       0.017
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    106.94

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.198815E-01  -6.584882E-01   3.217950E-01  -1.421400E-01   9.311304E-02  -5.351514E-02
 Sigmas   :   9.079564E-03   1.719028E-02   1.551661E-02   1.456100E-02   1.327430E-02   1.211941E-02
 Shift/esd:           8.05          -4.59           0.99          -1.94           0.53          -2.50
 Param.   :           7              8              9             10
 Coeff.   :   3.759786E-02  -8.893474E-04   1.612646E-02  -1.237326E-02
 Sigmas   :   1.076553E-02   1.046648E-02   8.315606E-03   6.112289E-03
 Shift/esd:          -0.15          -0.69          -0.75          -1.83
 Background coef. sum(shift/error)**2 :    101.54

 CPU times for matrix build     1.27 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 573:     705.14 Time:    1.27 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  23455.     0.1359 0.1252 0.3090 0.2527 0.0000 0.0000     0   0.064   0.988
 Powder totals     3729  23455.     0.1359 0.1252 0.3090 0.2527 0.0000 0.0000     0   0.064

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 574 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.3455E+04 ( 2.2956E+02)
 Reduced CHI**2 =  6.336     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.6210
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6707E-03      3.17

 The value of the determinant is  1.9364*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.039gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.509
             Sigmas  :                                        2.459
             Shft/esd:                                         0.15
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353035    0.494
             Sigmas  :                            0.001125    0.259
             Shft/esd:                               -0.18     1.50
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    2.29

 O     (  2) Values  : 1.000  0.307483  0.000000  0.250000    0.389
             Sigmas  :        0.001731                        0.136
             Shft/esd:            0.16                         2.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    4.03

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      6.32
 Calculated unit cell formula weight:   611.766, density:  4.029gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.191
             Sigmas  :                                        1.284
             Shft/esd:                                         0.11
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.541
             Sigmas  :                                        1.453
             Shft/esd:                                        -1.32
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.73

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.74
 Calculated unit cell formula weight:   246.436, density:  6.142gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.31920E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.98994                                                                                                       
 Sigmas   :   0.766287                                                                                                       
 Shift/esd:       3.55                                                                                                       
 Wt. Frac.:    0.14696                                                                                                       
 Sigmas   :   0.192510E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.2037                                                                                                       
 Sigmas   :    1.91541                                                                                                       
 Shift/esd:       5.40                                                                                                       
 Wt. Frac.:    0.48267                                                                                                       
 Sigmas   :   0.215405E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    38.6504                                                                                                       
 Sigmas   :    5.16605                                                                                                       
 Shift/esd:       2.62                                                                                                       
 Wt. Frac.:    0.33845                                                                                                       
 Sigmas   :   0.299270E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     48.59

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.562431                                                                                                       
 Sigmas   :   0.872310E-01                                                                                                   
 Shift/esd:       0.11                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.002831  9.002831  9.002831    90.000    90.000    90.000     729.688
 Sigmas   :  0.005748  0.005748  0.005748     0.000     0.000     0.000       1.398
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921751  4.921751  4.921751    90.000    90.000    90.000     119.223
 Sigmas   :  0.003323  0.003323  0.003323     0.000     0.000     0.000       0.242
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740055  4.740055 12.948365    90.000    90.000   120.000     251.949
 Sigmas   :  0.000652  0.000652  0.003260     0.000     0.000     0.000       0.058
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589566  3.589566  5.168417    90.000    90.000    90.000      66.595
 Sigmas   :  0.001430  0.001430  0.003417     0.000     0.000     0.000       0.046
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     69.32

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.173505E-01  -6.535503E-01   3.176628E-01  -1.378166E-01   8.949447E-02  -5.010730E-02
 Sigmas   :   9.509751E-03   1.795834E-02   1.623211E-02   1.523453E-02   1.393469E-02   1.273581E-02
 Shift/esd:          -0.27           0.27          -0.25           0.28          -0.26           0.27
 Param.   :           7              8              9             10
 Coeff.   :   3.540450E-02   1.222328E-03   1.494828E-02  -1.162454E-02
 Sigmas   :   1.134191E-02   1.102262E-02   8.779455E-03   6.440718E-03
 Shift/esd:          -0.19           0.19          -0.13           0.12
 Background coef. sum(shift/error)**2 :      0.54

 CPU times for matrix build     1.28 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 574:     108.08 Time:    1.28 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:07:39 2012 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  10944.     0.0928 0.0956 0.1776 0.1579 0.0000 0.0000     0   0.162   0.987
 Powder totals     3729  10944.     0.0928 0.0956 0.1776 0.1579 0.0000 0.0000     0   0.162

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 575 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.0944E+04 ( 8.4162E+01)
 Reduced CHI**2 =  2.956     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.4019
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2287E-03      3.64

 The value of the determinant is  7.2358*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.044gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.539
             Sigmas  :                                        0.827
             Shft/esd:                                         0.04
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.544gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353051    0.582
             Sigmas  :                            0.000461    0.123
             Shft/esd:                                0.03     0.72
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.51

 O     (  2) Values  : 1.000  0.307467  0.000000  0.250000    0.401
             Sigmas  :        0.000736                        0.062
             Shft/esd:           -0.02                         0.19
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.55
 Calculated unit cell formula weight:   611.766, density:  4.032gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.187
             Sigmas  :                                        0.544
             Shft/esd:                                        -0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.193
             Sigmas  :                                        0.531
             Shft/esd:                                        -0.65
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.43

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.43
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.34302E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.68629                                                                                                       
 Sigmas   :   0.719954                                                                                                       
 Shift/esd:      -0.42                                                                                                       
 Wt. Frac.:    0.14831                                                                                                       
 Sigmas   :   0.194058E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    20.8291                                                                                                       
 Sigmas   :    2.37873                                                                                                       
 Shift/esd:      -0.58                                                                                                       
 Wt. Frac.:    0.48658                                                                                                       
 Sigmas   :   0.285300E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    35.1545                                                                                                       
 Sigmas   :    4.60639                                                                                                       
 Shift/esd:      -0.76                                                                                                       
 Wt. Frac.:    0.33081                                                                                                       
 Sigmas   :   0.290074E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.09

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.596166                                                                                                       
 Sigmas   :   0.597841E-01                                                                                                   
 Shift/esd:       0.56                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.32

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.996563  8.996563  8.996563    90.000    90.000    90.000     728.165
 Sigmas   :  0.003865  0.003865  0.003865     0.000     0.000     0.000       0.939
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921782  4.921782  4.921782    90.000    90.000    90.000     119.225
 Sigmas   :  0.001050  0.001050  0.001050     0.000     0.000     0.000       0.076
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.739672  4.739672 12.947442    90.000    90.000   120.000     251.890
 Sigmas   :  0.000249  0.000249  0.001254     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589268  3.589268  5.168016    90.000    90.000    90.000      66.579
 Sigmas   :  0.000557  0.000557  0.001327     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     64.61

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.142064E-01  -6.489078E-01   3.137395E-01  -1.347178E-01   8.720322E-02  -4.781479E-02
 Sigmas   :   6.427192E-03   1.210340E-02   1.095888E-02   1.030875E-02   9.474204E-03   8.676825E-03
 Shift/esd:          -0.49           0.38          -0.36           0.30          -0.24           0.26
 Param.   :           7              8              9             10
 Coeff.   :   3.391864E-02   2.166187E-03   1.334625E-02  -1.183215E-02
 Sigmas   :   7.744262E-03   7.522461E-03   6.008728E-03   4.398082E-03
 Shift/esd:          -0.19           0.13          -0.27          -0.05
 Background coef. sum(shift/error)**2 :      0.86

 CPU times for matrix build     1.28 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 575:      29.79 Time:    1.30 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:07:41 2012 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  10801.     0.0922 0.0952 0.1763 0.1571 0.0000 0.0000     0   0.161   0.986
 Powder totals     3729  10801.     0.0922 0.0952 0.1763 0.1571 0.0000 0.0000     0   0.161

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 576 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.0801E+04 ( 8.2503E+01)
 Reduced CHI**2 =  2.918     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.3004
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2609E-03      3.58

 The value of the determinant is  8.5288*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.049gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.557
             Sigmas  :                                        0.832
             Shft/esd:                                         0.02
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353076    0.633
             Sigmas  :                            0.000469    0.129
             Shft/esd:                                0.05     0.39
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 O     (  2) Values  : 1.000  0.307461  0.000000  0.250000    0.403
             Sigmas  :        0.000742                        0.062
             Shft/esd:           -0.01                         0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.16
 Calculated unit cell formula weight:   611.766, density:  4.033gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:07:42 2012 Page  19


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.163
             Sigmas  :                                        0.552
             Shft/esd:                                        -0.04
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.982
             Sigmas  :                                        0.523
             Shft/esd:                                        -0.40
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.17
 Calculated unit cell formula weight:   246.436, density:  6.146gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.35894E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.47830                                                                                                       
 Sigmas   :   0.654020                                                                                                       
 Shift/esd:      -0.32                                                                                                       
 Wt. Frac.:    0.14831                                                                                                       
 Sigmas   :   0.184470E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.9083                                                                                                       
 Sigmas   :    2.09540                                                                                                       
 Shift/esd:      -0.44                                                                                                       
 Wt. Frac.:    0.48665                                                                                                       
 Sigmas   :   0.262944E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    33.4255                                                                                                       
 Sigmas   :    3.98589                                                                                                       
 Shift/esd:      -0.43                                                                                                       
 Wt. Frac.:    0.32914                                                                                                       
 Sigmas   :   0.263307E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.48

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.624657                                                                                                       
 Sigmas   :   0.594542E-01                                                                                                   
 Shift/esd:       0.48                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.23

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.991749  8.991749  8.991749    90.000    90.000    90.000     726.997
 Sigmas   :  0.003633  0.003633  0.003633     0.000     0.000     0.000       0.881
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921798  4.921798  4.921798    90.000    90.000    90.000     119.226
 Sigmas   :  0.001051  0.001051  0.001051     0.000     0.000     0.000       0.076
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.739380  4.739380 12.946746    90.000    90.000   120.000     251.846
 Sigmas   :  0.000250  0.000250  0.001258     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589024  3.589024  5.167620    90.000    90.000    90.000      66.565
 Sigmas   :  0.000559  0.000559  0.001334     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     40.44

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.135367E-01  -6.485346E-01   3.135087E-01  -1.344961E-01   8.747719E-02  -4.752961E-02
 Sigmas   :   6.382405E-03   1.201380E-02   1.087950E-02   1.023591E-02   9.411120E-03   8.619299E-03
 Shift/esd:          -0.10           0.03          -0.02           0.02           0.03           0.03
 Param.   :           7              8              9             10
 Coeff.   :   3.396624E-02   2.042779E-03   1.296068E-02  -1.217048E-02
 Sigmas   :   7.693809E-03   7.472849E-03   5.971665E-03   4.369983E-03
 Shift/esd:           0.01          -0.02          -0.06          -0.08
 Background coef. sum(shift/error)**2 :      0.03

 CPU times for matrix build     1.28 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 576:      16.81 Time:    1.28 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  10735.     0.0919 0.0953 0.1758 0.1572 0.0000 0.0000     0   0.162   0.985
 Powder totals     3729  10735.     0.0919 0.0953 0.1758 0.1572 0.0000 0.0000     0   0.162

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 577 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.0735E+04 ( 8.1734E+01)
 Reduced CHI**2 =  2.900     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.2970
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2837E-03      3.55

 The value of the determinant is  9.5018*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.567
             Sigmas  :                                        0.832
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353100    0.659
             Sigmas  :                            0.000471    0.132
             Shft/esd:                                0.05     0.20
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.307459  0.000000  0.250000    0.400
             Sigmas  :        0.000741                        0.062
             Shft/esd:            0.00                        -0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.05
 Calculated unit cell formula weight:   611.766, density:  4.034gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.132
             Sigmas  :                                        0.544
             Shft/esd:                                        -0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.857
             Sigmas  :                                        0.508
             Shft/esd:                                        -0.25
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.148gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.36901E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.35950                                                                                                       
 Sigmas   :   0.608713                                                                                                       
 Shift/esd:      -0.20                                                                                                       
 Wt. Frac.:    0.14842                                                                                                       
 Sigmas   :   0.176481E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.3746                                                                                                       
 Sigmas   :    1.90793                                                                                                       
 Shift/esd:      -0.28                                                                                                       
 Wt. Frac.:    0.48689                                                                                                       
 Sigmas   :   0.246020E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    32.3799                                                                                                       
 Sigmas   :    3.63111                                                                                                       
 Shift/esd:      -0.29                                                                                                       
 Wt. Frac.:    0.32779                                                                                                       
 Sigmas   :   0.247094E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.20

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.642472                                                                                                       
 Sigmas   :   0.593053E-01                                                                                                   
 Shift/esd:       0.30                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.09

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.988097  8.988097  8.988097    90.000    90.000    90.000     726.112
 Sigmas   :  0.003469  0.003469  0.003469     0.000     0.000     0.000       0.841
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921808  4.921808  4.921808    90.000    90.000    90.000     119.227
 Sigmas   :  0.001048  0.001048  0.001048     0.000     0.000     0.000       0.076
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.739161  4.739161 12.946228    90.000    90.000   120.000     251.812
 Sigmas   :  0.000249  0.000249  0.001253     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588831  3.588831  5.167263    90.000    90.000    90.000      66.553
 Sigmas   :  0.000549  0.000549  0.001313     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     24.53

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.131107E-01  -6.482804E-01   3.133479E-01  -1.343446E-01   8.769030E-02  -4.735701E-02
 Sigmas   :   6.362574E-03   1.197333E-02   1.084354E-02   1.020280E-02   9.382395E-03   8.592731E-03
 Shift/esd:          -0.07           0.02          -0.01           0.01           0.02           0.02
 Param.   :           7              8              9             10
 Coeff.   :   3.400519E-02   1.952931E-03   1.273359E-02  -1.239206E-02
 Sigmas   :   7.670258E-03   7.449812E-03   5.954539E-03   4.357201E-03
 Shift/esd:           0.01          -0.01          -0.04          -0.05
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.28 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 577:       9.73 Time:    1.28 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:07:43 2012 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  10698.     0.0918 0.0955 0.1755 0.1574 0.0000 0.0000     0   0.162   0.985
 Powder totals     3729  10698.     0.0918 0.0955 0.1755 0.1574 0.0000 0.0000     0   0.162

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 578 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.0698E+04 ( 8.1310E+01)
 Reduced CHI**2 =  2.890     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.2948
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2978E-03      3.53

 The value of the determinant is  1.0134*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.054gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.574
             Sigmas  :                                        0.832
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353119    0.673
             Sigmas  :                            0.000472    0.133
             Shft/esd:                                0.04     0.10
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.307456  0.000000  0.250000    0.397
             Sigmas  :        0.000738                        0.062
             Shft/esd:            0.00                        -0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.034gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.102
             Sigmas  :                                        0.539
             Shft/esd:                                        -0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.784
             Sigmas  :                                        0.500
             Shft/esd:                                        -0.15
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.149gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37550E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.28714                                                                                                       
 Sigmas   :   0.583439                                                                                                       
 Shift/esd:      -0.12                                                                                                       
 Wt. Frac.:    0.14853                                                                                                       
 Sigmas   :   0.172109E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.0450                                                                                                       
 Sigmas   :    1.80423                                                                                                       
 Shift/esd:      -0.18                                                                                                       
 Wt. Frac.:    0.48703                                                                                                       
 Sigmas   :   0.236678E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.7337                                                                                                       
 Sigmas   :    3.42859                                                                                                       
 Shift/esd:      -0.19                                                                                                       
 Wt. Frac.:    0.32690                                                                                                       
 Sigmas   :   0.237732E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.08

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.653623                                                                                                       
 Sigmas   :   0.592457E-01                                                                                                   
 Shift/esd:       0.19                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.04

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.985228  8.985228  8.985228    90.000    90.000    90.000     725.416
 Sigmas   :  0.003379  0.003379  0.003379     0.000     0.000     0.000       0.818
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921814  4.921814  4.921814    90.000    90.000    90.000     119.227
 Sigmas   :  0.001046  0.001046  0.001046     0.000     0.000     0.000       0.076
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.738997  4.738997 12.945841    90.000    90.000   120.000     251.787
 Sigmas   :  0.000248  0.000248  0.001248     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588676  3.588676  5.166950    90.000    90.000    90.000      66.543
 Sigmas   :  0.000544  0.000544  0.001301     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     15.18

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.128276E-01  -6.480858E-01   3.132169E-01  -1.342221E-01   8.784253E-02  -4.724379E-02
 Sigmas   :   6.352494E-03   1.195255E-02   1.082482E-02   1.018539E-02   9.367038E-03   8.578254E-03
 Shift/esd:          -0.04           0.02          -0.01           0.01           0.02           0.01
 Param.   :           7              8              9             10
 Coeff.   :   3.402850E-02   1.890155E-03   1.259880E-02  -1.253861E-02
 Sigmas   :   7.657202E-03   7.437140E-03   5.945064E-03   4.350352E-03
 Shift/esd:           0.00          -0.01          -0.02          -0.03
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.28 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 578:       5.87 Time:    1.28 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:07:44 2012 Page  27


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  10677.     0.0917 0.0957 0.1754 0.1577 0.0000 0.0000     0   0.162   0.984
 Powder totals     3729  10677.     0.0917 0.0957 0.1754 0.1577 0.0000 0.0000     0   0.162

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 579 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.0677E+04 ( 8.1065E+01)
 Reduced CHI**2 =  2.884     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.2933
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3067E-03      3.51

 The value of the determinant is  1.0547*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.056gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.581
             Sigmas  :                                        0.832
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353134    0.679
             Sigmas  :                            0.000472    0.133
             Shft/esd:                                0.03     0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307453  0.000000  0.250000    0.393
             Sigmas  :        0.000737                        0.062
             Shft/esd:            0.00                        -0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.035gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.076
             Sigmas  :                                        0.534
             Shft/esd:                                        -0.05
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.742
             Sigmas  :                                        0.495
             Shft/esd:                                        -0.09
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.150gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37992E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.23992                                                                                                       
 Sigmas   :   0.568523                                                                                                       
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.14862                                                                                                       
 Sigmas   :   0.169665E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.8256                                                                                                       
 Sigmas   :    1.74298                                                                                                       
 Shift/esd:      -0.13                                                                                                       
 Wt. Frac.:    0.48708                                                                                                       
 Sigmas   :   0.231311E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.3074                                                                                                       
 Sigmas   :    3.30755                                                                                                       
 Shift/esd:      -0.13                                                                                                       
 Wt. Frac.:    0.32630                                                                                                       
 Sigmas   :   0.232244E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.661095                                                                                                       
 Sigmas   :   0.592219E-01                                                                                                   
 Shift/esd:       0.13                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.982889  8.982889  8.982889    90.000    90.000    90.000     724.850
 Sigmas   :  0.003328  0.003328  0.003328     0.000     0.000     0.000       0.806
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921820  4.921820  4.921820    90.000    90.000    90.000     119.228
 Sigmas   :  0.001045  0.001045  0.001045     0.000     0.000     0.000       0.076
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.738874  4.738874 12.945547    90.000    90.000   120.000     251.768
 Sigmas   :  0.000248  0.000248  0.001245     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588552  3.588552  5.166681    90.000    90.000    90.000      66.535
 Sigmas   :  0.000540  0.000540  0.001294     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      9.74

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.126267E-01  -6.479325E-01   3.131069E-01  -1.341160E-01   8.795561E-02  -4.716215E-02
 Sigmas   :   6.347225E-03   1.194156E-02   1.081486E-02   1.017592E-02   9.358539E-03   8.570021E-03
 Shift/esd:          -0.03           0.01          -0.01           0.01           0.01           0.01
 Param.   :           7              8              9             10
 Coeff.   :   3.404187E-02   1.843523E-03   1.251395E-02  -1.264259E-02
 Sigmas   :   7.649623E-03   7.429838E-03   5.939562E-03   4.346543E-03
 Shift/esd:           0.00          -0.01          -0.01          -0.02
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.28 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 579:       3.71 Time:    1.28 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  10665.     0.0916 0.0958 0.1753 0.1580 0.0000 0.0000     0   0.162   0.984
 Powder totals     3729  10665.     0.0916 0.0958 0.1753 0.1580 0.0000 0.0000     0   0.162

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 580 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.0665E+04 ( 8.0916E+01)
 Reduced CHI**2 =  2.881     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.2921
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3127E-03      3.50

 The value of the determinant is  1.0826*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.058gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.587
             Sigmas  :                                        0.833
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353145    0.681
             Sigmas  :                            0.000472    0.134
             Shft/esd:                                0.02     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307449  0.000000  0.250000    0.389
             Sigmas  :        0.000735                        0.061
             Shft/esd:           -0.01                        -0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.035gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.055
             Sigmas  :                                        0.531
             Shft/esd:                                        -0.04
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.718
             Sigmas  :                                        0.492
             Shft/esd:                                        -0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.150gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.38312E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.20686                                                                                                       
 Sigmas   :   0.558937                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.14870                                                                                                       
 Sigmas   :   0.168190E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.6684                                                                                                       
 Sigmas   :    1.70338                                                                                                       
 Shift/esd:      -0.09                                                                                                       
 Wt. Frac.:    0.48708                                                                                                       
 Sigmas   :   0.227959E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.0090                                                                                                       
 Sigmas   :    3.22899                                                                                                       
 Shift/esd:      -0.09                                                                                                       
 Wt. Frac.:    0.32591                                                                                                       
 Sigmas   :   0.228767E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.666486                                                                                                       
 Sigmas   :   0.592112E-01                                                                                                   
 Shift/esd:       0.09                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.980926  8.980926  8.980926    90.000    90.000    90.000     724.375
 Sigmas   :  0.003297  0.003297  0.003297     0.000     0.000     0.000       0.798
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921824  4.921824  4.921824    90.000    90.000    90.000     119.228
 Sigmas   :  0.001045  0.001045  0.001045     0.000     0.000     0.000       0.076
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.738781  4.738781 12.945324    90.000    90.000   120.000     251.754
 Sigmas   :  0.000247  0.000247  0.001243     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588451  3.588451  5.166451    90.000    90.000    90.000      66.528
 Sigmas   :  0.000538  0.000538  0.001290     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      6.49

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.124768E-01  -6.478111E-01   3.130149E-01  -1.340210E-01   8.804411E-02  -4.709860E-02
 Sigmas   :   6.344542E-03   1.193564E-02   1.080924E-02   1.017056E-02   9.353496E-03   8.565021E-03
 Shift/esd:          -0.02           0.01          -0.01           0.01           0.01           0.01
 Param.   :           7              8              9             10
 Coeff.   :   3.405032E-02   1.807071E-03   1.245761E-02  -1.272140E-02
 Sigmas   :   7.644926E-03   7.425414E-03   5.936239E-03   4.344379E-03
 Shift/esd:           0.00           0.00          -0.01          -0.02
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.28 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 580:       2.44 Time:    1.28 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:07:47 2012 Page  33


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  10657.     0.0916 0.0960 0.1753 0.1582 0.0000 0.0000     0   0.162   0.984
 Powder totals     3729  10657.     0.0916 0.0960 0.1753 0.1582 0.0000 0.0000     0   0.162

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 581 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.0657E+04 ( 8.0823E+01)
 Reduced CHI**2 =  2.879     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.2911
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3169E-03      3.50

 The value of the determinant is  1.1016*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.059gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.595
             Sigmas  :                                        0.834
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353154    0.682
             Sigmas  :                            0.000472    0.134
             Shft/esd:                                0.02     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307445  0.000000  0.250000    0.386
             Sigmas  :        0.000734                        0.061
             Shft/esd:           -0.01                        -0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.035gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.038
             Sigmas  :                                        0.529
             Shft/esd:                                        -0.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.707
             Sigmas  :                                        0.490
             Shft/esd:                                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.151gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.38552E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.18268                                                                                                       
 Sigmas   :   0.552374                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.14877                                                                                                       
 Sigmas   :   0.167243E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.5500                                                                                                       
 Sigmas   :    1.67614                                                                                                       
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.48702                                                                                                       
 Sigmas   :   0.225742E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    30.7916                                                                                                       
 Sigmas   :    3.17509                                                                                                       
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.32565                                                                                                       
 Sigmas   :   0.226445E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.670577                                                                                                       
 Sigmas   :   0.592282E-01                                                                                                   
 Shift/esd:       0.07                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.979240  8.979240  8.979240    90.000    90.000    90.000     723.967
 Sigmas   :  0.003276  0.003276  0.003276     0.000     0.000     0.000       0.792
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921829  4.921829  4.921829    90.000    90.000    90.000     119.228
 Sigmas   :  0.001045  0.001045  0.001045     0.000     0.000     0.000       0.076
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.738711  4.738711 12.945150    90.000    90.000   120.000     251.743
 Sigmas   :  0.000247  0.000247  0.001242     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588369  3.588369  5.166257    90.000    90.000    90.000      66.523
 Sigmas   :  0.000537  0.000537  0.001287     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.49

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.123618E-01  -6.477160E-01   3.129393E-01  -1.339357E-01   8.811627E-02  -4.704698E-02
 Sigmas   :   6.343116E-03   1.193237E-02   1.080607E-02   1.016750E-02   9.350528E-03   8.561971E-03
 Shift/esd:          -0.02           0.01          -0.01           0.01           0.01           0.01
 Param.   :           7              8              9             10
 Coeff.   :   3.405635E-02   1.777504E-03   1.241866E-02  -1.278421E-02
 Sigmas   :   7.641960E-03   7.422651E-03   5.934162E-03   4.343145E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.28 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 581:       1.67 Time:    1.28 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:07:48 2012 Page  36


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  10651.     0.0916 0.0961 0.1753 0.1583 0.0000 0.0000     0   0.162   0.983
 Powder totals     3729  10651.     0.0916 0.0961 0.1753 0.1583 0.0000 0.0000     0   0.162

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 582 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.0651E+04 ( 8.0761E+01)
 Reduced CHI**2 =  2.877     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.2903
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3202E-03      3.49

 The value of the determinant is  1.1157*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.060gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.603
             Sigmas  :                                        0.835
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353160    0.681
             Sigmas  :                            0.000471    0.134
             Shft/esd:                                0.01    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307440  0.000000  0.250000    0.384
             Sigmas  :        0.000733                        0.061
             Shft/esd:           -0.01                        -0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.035gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:07:50 2012 Page  37


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.026
             Sigmas  :                                        0.527
             Shft/esd:                                        -0.02
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.704
             Sigmas  :                                        0.489
             Shft/esd:                                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.152gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.38739E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.16427                                                                                                       
 Sigmas   :   0.547546                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.14884                                                                                                       
 Sigmas   :   0.166573E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.4571                                                                                                       
 Sigmas   :    1.65565                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.48693                                                                                                       
 Sigmas   :   0.224103E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    30.6278                                                                                                       
 Sigmas   :    3.13538                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.32549                                                                                                       
 Sigmas   :   0.224752E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.673818                                                                                                       
 Sigmas   :   0.592347E-01                                                                                                   
 Shift/esd:       0.05                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.977768  8.977768  8.977768    90.000    90.000    90.000     723.611
 Sigmas   :  0.003261  0.003261  0.003261     0.000     0.000     0.000       0.788
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:07:50 2012 Page  38

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921833  4.921833  4.921833    90.000    90.000    90.000     119.229
 Sigmas   :  0.001045  0.001045  0.001045     0.000     0.000     0.000       0.076
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.738658  4.738658 12.945016    90.000    90.000   120.000     251.735
 Sigmas   :  0.000247  0.000247  0.001240     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588304  3.588304  5.166092    90.000    90.000    90.000      66.518
 Sigmas   :  0.000536  0.000536  0.001286     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.23

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.122710E-01  -6.476420E-01   3.128764E-01  -1.338588E-01   8.817662E-02  -4.700388E-02
 Sigmas   :   6.342424E-03   1.193059E-02   1.080428E-02   1.016571E-02   9.348690E-03   8.560006E-03
 Shift/esd:          -0.01           0.01          -0.01           0.01           0.01           0.01
 Param.   :           7              8              9             10
 Coeff.   :   3.406060E-02   1.751953E-03   1.239011E-02  -1.283639E-02
 Sigmas   :   7.640006E-03   7.420864E-03   5.932818E-03   4.342426E-03
 Shift/esd:           0.00           0.00           0.00          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.31 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 582:       1.19 Time:    1.31 sec

----------------------------------------------
     Archiving SOD_50TNS_FL.EXP as SOD_50TNS_FL.O05
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 16:08:02 2012 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 21:34:33 2011       |
             |----------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The experiment file is: SOD_50TNS_FL.EXP
 The last history record is :
     HSTRY227 EXPGUI 1175 1177 (4 changes) -- 11/12/12 16:08:02                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:02 2012 Page   2


 The atomic and magnetic scattering factors for  7 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344

 Space group  P -4 3 n           
 The lattice is acentric   primitive cubic         Laue symmetry m3m   
  Multiplicity of a general site is  24

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
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 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   0 3.4   0
 O-2     2 O1         24    1    1.0000   0 0.1521   0 0.1405   0 0.4427   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.4   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1806   0 0.1806   0 0.1806   0 2.6   0

 Space group  F m -3 m           
 The lattice is centric  F-centered cubic         Laue symmetry m3m   
  Multiplicity of a general site is 192
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4)     X      Y     -Z  ( 5)    -Z      X      Y  ( 6)     Y     -Z      X 
 ( 7)    -Z      X     -Y  ( 8)    -Y     -Z      X  ( 9)     Y     -Z     -X 
 (10)    -X      Y     -Z  (11)    -Z     -X      Y  (12)     X     -Y     -Z 
 (13)     Y      X      Z  (14)     Z      Y      X  (15)     X      Z      Y 
 (16)     Y      X     -Z  (17)    -Z      Y      X  (18)     X     -Z      Y 
 (19)    -Z      Y     -X  (20)    -X     -Z      Y  (21)     X     -Z     -Y 
 (22)    -Y      X     -Z  (23)    -Z     -Y      X  (24)     Y     -X     -Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 3.6   1

 Space group  R -3 c H           
 The lattice is centric  R-centered trigonal      Laue symmetry 3barm1
  Multiplicity of a general site is  36
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3532   2 0.7   3
 O       2 O          18 2(100)  1.0000   0 0.3074   4 0.0000   0 0.2500   0 0.4   5

 Space group  P 42/n m c         
 The lattice is centric   primitive tetragonal    Laue symmetry 4/mmm 
  Multiplicity of a general site is  16
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:02 2012 Page   4


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 4.0   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.7   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.977768   8.977768   8.977768   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.24069E-02   8   1.24069E-02   9   1.24069E-02   A  -3.01933E-10   0  -3.01933E-10   0  -3.01933E-10   0
 Constr. :          1.000  1          1.000  1          1.000  1          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.921833   4.921833   4.921833   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   4.12806E-02   B   4.12806E-02   C   4.12806E-02   D  -1.00460E-09   0  -1.00460E-09   0  -1.00460E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.738658   4.738658  12.945016   90.0000   90.0000  120.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   5.93783E-02   E   5.93783E-02   F   5.96753E-03  10   5.93783E-02  11  -7.93451E-10   0  -7.93451E-10   0
 Constr. :          1.000  3          1.000  3          1.000  4          1.000  3          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.588304   3.588304   5.166092   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   7.76643E-02  12   7.76643E-02  13   3.74693E-02  14  -1.89003E-09   0  -1.31279E-09   0  -1.31279E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:    1.0000       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:    4.1643      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    18.457      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    30.628      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.67382      18
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.90   0     5.100   0 0.000   0    5

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
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 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:02 2012 Page   7


 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  2 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  3 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  4 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0


 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01  19 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01  1A 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 12      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01  1B 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 13      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01  1C 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 14      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Diffuse scattering coefficients for powder data:
 No diffuse scattering coefficients for histogram    1

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.91227E+00  1D-0.64764E+00  1E 0.31288E+00  1F-0.13386E+00  20 0.88177E-01  21-0.47004E-01  22
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.34061E-01  23 0.17520E-02  24 0.12390E-01  25-0.12836E-01  26

 The constraint matrix has     38 terms
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  10648.     0.0915 0.0961 0.1753 0.1584 0.0000 0.0000     0   0.162   0.983
 Powder totals     3729  10648.     0.0915 0.0961 0.1753 0.1584 0.0000 0.0000     0   0.162

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 583 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.0648E+04 ( 8.0810E+01)
 Reduced CHI**2 =  2.879     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.2896
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2119E-03      3.67

 The value of the determinant is  4.8334*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.061gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.362
             Sigmas  :                                        0.840
             Shft/esd:                                        -0.29
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.08
 Calculated unit cell formula weight:   828.800, density: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353375    0.529
             Sigmas  :                            0.000472    0.134
             Shft/esd:                                0.46    -1.13
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.50

 O     (  2) Values  : 1.000  0.307271  0.000000  0.250000    0.261
             Sigmas  :        0.000733                        0.061
             Shft/esd:           -0.23                        -2.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    4.07

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      5.57
 Calculated unit cell formula weight:   611.766, density:  4.035gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.599
             Sigmas  :                                        0.528
             Shft/esd:                                        -0.81
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.66

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.897
             Sigmas  :                                        0.489
             Shft/esd:                                         0.40
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.81
 Calculated unit cell formula weight:   246.436, density:  6.152gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44956E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.97179                                                                                                       
 Sigmas   :   0.595505                                                                                                       
 Shift/esd:      -2.00                                                                                                       
 Wt. Frac.:    0.12326                                                                                                       
 Sigmas   :   0.216555E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.3404                                                                                                       
 Sigmas   :    1.93702                                                                                                       
 Shift/esd:      -1.09                                                                                                       
 Wt. Frac.:    0.50028                                                                                                       
 Sigmas   :   0.296355E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    26.8794                                                                                                       
 Sigmas   :    3.53991                                                                                                       
 Shift/esd:      -1.06                                                                                                       
 Wt. Frac.:    0.33150                                                                                                       
 Sigmas   :   0.291850E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      6.33

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.803243                                                                                                       
 Sigmas   :   0.700968E-01                                                                                                   
 Shift/esd:       1.85                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      3.41

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.976092  8.976092  8.976092    90.000    90.000    90.000     723.206
 Sigmas   :  0.003255  0.003255  0.003255     0.000     0.000     0.000       0.787
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921385  4.921385  4.921385    90.000    90.000    90.000     119.196
 Sigmas   :  0.001050  0.001050  0.001050     0.000     0.000     0.000       0.076
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.738820  4.738820 12.946022    90.000    90.000   120.000     251.772
 Sigmas   :  0.000248  0.000248  0.001243     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588126  3.588126  5.167261    90.000    90.000    90.000      66.527
 Sigmas   :  0.000536  0.000536  0.001294     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     17.23

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.559E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              4.214E+01                                                       
 Shift/esd:                                                   5.36                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.501E+01                                                       
 Shift/esd:                                                  -3.50                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.010E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.412E+00                                                       
 Shift/esd:                                                  34.06                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.052E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              8.830E+00                                                       
 Shift/esd:                                                  14.13                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :   1400.92

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.961143E-01  -6.277300E-01   3.068181E-01  -1.331832E-01   8.860172E-02  -4.403372E-02
 Sigmas   :   6.370946E-03   1.195406E-02   1.082523E-02   1.017279E-02   9.361628E-03   8.570930E-03
 Shift/esd:          -2.54           1.67          -0.56           0.07           0.05           0.35
 Param.   :           7              8              9             10
 Coeff.   :   3.465011E-02  -7.614566E-04   1.124742E-02  -1.285402E-02
 Sigmas   :   7.646635E-03   7.438130E-03   5.961678E-03   4.363245E-03
 Shift/esd:           0.08          -0.34          -0.19           0.00
 Background coef. sum(shift/error)**2 :      9.80

 CPU times for matrix build     1.36 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 583:    1456.13 Time:    1.38 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  7746.8     0.0781 0.0849 0.1352 0.1290 0.0000 0.0000     0   0.196   0.982
 Powder totals     3729  7746.8     0.0781 0.0849 0.1352 0.1290 0.0000 0.0000     0   0.196

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 584 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.7468E+03 ( 4.7079E+01)
 Reduced CHI**2 =  2.095     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.2016
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1995E-03      3.70

 The value of the determinant is  3.5130*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.063gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.158
             Sigmas  :                                        0.761
             Shft/esd:                                        -0.27
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.07
 Calculated unit cell formula weight:   828.800, density: 11.546gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353567    0.383
             Sigmas  :                            0.000382    0.106
             Shft/esd:                                0.50    -1.37
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    2.14

 O     (  2) Values  : 1.000  0.307213  0.000000  0.250000    0.173
             Sigmas  :        0.000600                        0.050
             Shft/esd:           -0.10                        -1.75
 O        moved  0.00A     sum(shift/e.s.d)**2 :    3.08

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      5.22
 Calculated unit cell formula weight:   611.766, density:  4.035gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.153
             Sigmas  :                                        0.421
             Shft/esd:                                        -1.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    1.12

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.259
             Sigmas  :                                        0.429
             Shft/esd:                                         0.84
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.71

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.84
 Calculated unit cell formula weight:   246.436, density:  6.151gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.54053E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.52971                                                                                                       
 Sigmas   :   0.373301                                                                                                       
 Shift/esd:      -1.18                                                                                                       
 Wt. Frac.:    0.12616                                                                                                       
 Sigmas   :   0.162682E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.3102                                                                                                       
 Sigmas   :    1.43985                                                                                                       
 Shift/esd:      -2.10                                                                                                       
 Wt. Frac.:    0.48997                                                                                                       
 Sigmas   :   0.270333E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.2423                                                                                                       
 Sigmas   :    2.61288                                                                                                       
 Shift/esd:      -1.77                                                                                                       
 Wt. Frac.:    0.32982                                                                                                       
 Sigmas   :   0.259663E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      8.98

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.00189                                                                                                       
 Sigmas   :   0.700712E-01                                                                                                   
 Shift/esd:       2.83                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      8.04

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.974544  8.974544  8.974544    90.000    90.000    90.000     722.832
 Sigmas   :  0.003382  0.003382  0.003382     0.000     0.000     0.000       0.817
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920963  4.920963  4.920963    90.000    90.000    90.000     119.165
 Sigmas   :  0.000884  0.000884  0.000884     0.000     0.000     0.000       0.064
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.739022  4.739022 12.947087    90.000    90.000   120.000     251.814
 Sigmas   :  0.000240  0.000240  0.001197     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587725  3.587725  5.169559    90.000    90.000    90.000      66.541
 Sigmas   :  0.000548  0.000548  0.001285     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     34.02

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.104E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.453E+01                                                       
 Shift/esd:                                                   7.89                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.642E+01                                                       
 Shift/esd:                                                  -1.65                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.690E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              4.246E+00                                                       
 Shift/esd:                                                  32.03                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.890E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.200E+01                                                       
 Shift/esd:                                                  13.96                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :   1286.17

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.850084E-01  -6.155943E-01   3.052795E-01  -1.301937E-01   8.938789E-02  -4.022201E-02
 Sigmas   :   5.519204E-03   1.033998E-02   9.330969E-03   8.731015E-03   8.016263E-03   7.324184E-03
 Shift/esd:          -2.01           1.17          -0.16           0.34           0.10           0.52
 Param.   :           7              8              9             10
 Coeff.   :   3.571968E-02  -4.705946E-04   1.173177E-02  -1.256449E-02
 Sigmas   :   6.525179E-03   6.341943E-03   5.092348E-03   3.740776E-03
 Shift/esd:           0.16           0.05           0.10           0.08
 Background coef. sum(shift/error)**2 :      5.90

 CPU times for matrix build     1.30 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 584:    1360.31 Time:    1.30 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  5816.7     0.0677 0.0760 0.1031 0.1040 0.0000 0.0000     0   0.244   0.981
 Powder totals     3729  5816.7     0.0677 0.0760 0.1031 0.1040 0.0000 0.0000     0   0.244

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 585 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.8167E+03 ( 2.4637E+01)
 Reduced CHI**2 =  1.573     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.1734
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1952E-03      3.71

 The value of the determinant is  2.4965*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.064gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.053
             Sigmas  :                                        0.591
             Shft/esd:                                        -0.18
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.03
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353663    0.258
             Sigmas  :                            0.000326    0.089
             Shft/esd:                                0.29    -1.41
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    2.07

 O     (  2) Values  : 1.000  0.307187  0.000000  0.250000    0.114
             Sigmas  :        0.000519                        0.043
             Shft/esd:           -0.05                        -1.37
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.88

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      3.95
 Calculated unit cell formula weight:   611.766, density:  4.034gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.826
             Sigmas  :                                        0.343
             Shft/esd:                                        -0.95
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.90

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.690
             Sigmas  :                                        0.391
             Shft/esd:                                         1.10
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.21

 Atomic parameter sum(shift/error)**2 for phase 4 :      2.12
 Calculated unit cell formula weight:   246.436, density:  6.150gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.61191E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.15084                                                                                                       
 Sigmas   :   0.259358                                                                                                       
 Shift/esd:      -1.46                                                                                                       
 Wt. Frac.:    0.12143                                                                                                       
 Sigmas   :   0.128644E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.5504                                                                                                       
 Sigmas   :   0.998161                                                                                                       
 Shift/esd:      -1.76                                                                                                       
 Wt. Frac.:    0.48133                                                                                                       
 Sigmas   :   0.215744E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    20.0189                                                                                                       
 Sigmas   :    1.84604                                                                                                       
 Shift/esd:      -1.20                                                                                                       
 Wt. Frac.:    0.33605                                                                                                       
 Sigmas   :   0.205751E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      6.69

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.20035                                                                                                       
 Sigmas   :   0.738962E-01                                                                                                   
 Shift/esd:       2.69                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      7.21

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.974144  8.974144  8.974144    90.000    90.000    90.000     722.735
 Sigmas   :  0.003662  0.003662  0.003662     0.000     0.000     0.000       0.885
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920794  4.920794  4.920794    90.000    90.000    90.000     119.153
 Sigmas   :  0.000705  0.000705  0.000705     0.000     0.000     0.000       0.051
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.739281  4.739281 12.948188    90.000    90.000   120.000     251.863
 Sigmas   :  0.000237  0.000237  0.001166     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587461  3.587461  5.171771    90.000    90.000    90.000      66.560
 Sigmas   :  0.000560  0.000560  0.001304     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     32.10

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  8.164E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.993E+01                                                       
 Shift/esd:                                                   8.13                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.303E+01                                                       
 Shift/esd:                                                  -1.52                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.331E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              4.958E+00                                                       
 Shift/esd:                                                  25.84                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:06 2012 Page  20


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.928E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.594E+01                                                       
 Shift/esd:                                                  13.02                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    905.59

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.766218E-01  -6.070311E-01   3.045133E-01  -1.270978E-01   9.048141E-02  -3.649223E-02
 Sigmas   :   4.870547E-03   9.099796E-03   8.184270E-03   7.627246E-03   6.988931E-03   6.368468E-03
 Shift/esd:          -1.72           0.94          -0.09           0.41           0.16           0.59
 Param.   :           7              8              9             10
 Coeff.   :   3.667529E-02   4.755874E-05   1.236024E-02  -1.208085E-02
 Sigmas   :   5.660133E-03   5.500675E-03   4.430713E-03   3.269955E-03
 Shift/esd:           0.17           0.09           0.14           0.15
 Background coef. sum(shift/error)**2 :      4.47

 CPU times for matrix build     1.28 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 585:     969.42 Time:    1.28 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:06 2012 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  4622.6     0.0603 0.0694 0.0819 0.0870 0.0000 0.0000     0   0.302   0.981
 Powder totals     3729  4622.6     0.0603 0.0694 0.0819 0.0870 0.0000 0.0000     0   0.302

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 586 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.6226E+03 ( 1.0752E+01)
 Reduced CHI**2 =  1.250     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.1460
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1688E-03      3.77

 The value of the determinant is  1.4927*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.064gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.940
             Sigmas  :                                        0.503
             Shft/esd:                                        -0.22
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.05
 Calculated unit cell formula weight:   828.800, density: 11.550gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353661    0.168
             Sigmas  :                            0.000279    0.074
             Shft/esd:                                0.00    -1.22
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.48

 O     (  2) Values  : 1.000  0.307162  0.000000  0.250000    0.077
             Sigmas  :        0.000451                        0.037
             Shft/esd:           -0.05                        -0.99
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.99

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      2.47
 Calculated unit cell formula weight:   611.766, density:  4.033gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.684
             Sigmas  :                                        0.279
             Shft/esd:                                        -0.51
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.26

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.093
             Sigmas  :                                        0.351
             Shft/esd:                                         1.15
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.32

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.58
 Calculated unit cell formula weight:   246.436, density:  6.148gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.61909E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.10144                                                                                                       
 Sigmas   :   0.195143                                                                                                       
 Shift/esd:      -0.25                                                                                                       
 Wt. Frac.:    0.12003                                                                                                       
 Sigmas   :   0.980848E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.2666                                                                                                       
 Sigmas   :   0.792862                                                                                                       
 Shift/esd:      -0.36                                                                                                       
 Wt. Frac.:    0.47502                                                                                                       
 Sigmas   :   0.175493E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    20.1979                                                                                                       
 Sigmas   :    1.50051                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.34304                                                                                                       
 Sigmas   :   0.167423E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.21

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.27162                                                                                                       
 Sigmas   :   0.802817E-01                                                                                                   
 Shift/esd:       0.89                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.79

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.977075  8.977075  8.977075    90.000    90.000    90.000     723.443
 Sigmas   :  0.004096  0.004096  0.004096     0.000     0.000     0.000       0.990
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920775  4.920775  4.920775    90.000    90.000    90.000     119.152
 Sigmas   :  0.000610  0.000610  0.000610     0.000     0.000     0.000       0.044
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.739596  4.739596 12.949253    90.000    90.000   120.000     251.917
 Sigmas   :  0.000225  0.000225  0.001099     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587486  3.587486  5.173011    90.000    90.000    90.000      66.577
 Sigmas   :  0.000555  0.000555  0.001310     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     36.95

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.244E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.497E+02                                                       
 Shift/esd:                                                   5.71                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.124E+01                                                       
 Shift/esd:                                                  -1.45                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.827E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.287E+00                                                       
 Shift/esd:                                                  18.77                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.950E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.961E+01                                                       
 Shift/esd:                                                  10.43                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    495.70

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.720766E-01  -6.011647E-01   3.037953E-01  -1.248199E-01   9.025643E-02  -3.439590E-02
 Sigmas   :   4.429339E-03   8.227270E-03   7.377333E-03   6.860510E-03   6.276866E-03   5.706673E-03
 Shift/esd:          -1.03           0.71          -0.10           0.33          -0.04           0.37
 Param.   :           7              8              9             10
 Coeff.   :   3.706930E-02   1.130039E-03   1.383923E-02  -1.076582E-02
 Sigmas   :   5.053417E-03   4.910418E-03   3.969639E-03   2.950156E-03
 Shift/esd:           0.08           0.22           0.37           0.45
 Background coef. sum(shift/error)**2 :      2.21

 CPU times for matrix build     1.23 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 586:     532.50 Time:    1.23 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  4077.6     0.0566 0.0657 0.0720 0.0787 0.0000 0.0000     0   0.341   0.981
 Powder totals     3729  4077.6     0.0566 0.0657 0.0720 0.0787 0.0000 0.0000     0   0.341

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 587 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.0776E+03 ( 4.4143E+00)
 Reduced CHI**2 =  1.103     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.1268
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1313E-03      3.88

 The value of the determinant is  8.2514*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.062gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.867
             Sigmas  :                                        0.443
             Shft/esd:                                        -0.16
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.03
 Calculated unit cell formula weight:   828.800, density: 11.550gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353638    0.110
             Sigmas  :                            0.000254    0.065
             Shft/esd:                               -0.09    -0.90
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.82

 O     (  2) Values  : 1.000  0.307160  0.000000  0.250000    0.057
             Sigmas  :        0.000413                        0.034
             Shft/esd:           -0.01                        -0.58
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.33

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      1.15
 Calculated unit cell formula weight:   611.766, density:  4.033gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.669
             Sigmas  :                                        0.248
             Shft/esd:                                        -0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.452
             Sigmas  :                                        0.331
             Shft/esd:                                         1.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.17

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.18
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.60906E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.11779                                                                                                       
 Sigmas   :   0.184326                                                                                                       
 Shift/esd:       0.09                                                                                                       
 Wt. Frac.:    0.11901                                                                                                       
 Sigmas   :   0.912524E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.3413                                                                                                       
 Sigmas   :   0.794283                                                                                                       
 Shift/esd:       0.09                                                                                                       
 Wt. Frac.:    0.47042                                                                                                       
 Sigmas   :   0.174474E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    20.9277                                                                                                       
 Sigmas   :    1.52555                                                                                                       
 Shift/esd:       0.48                                                                                                       
 Wt. Frac.:    0.34967                                                                                                       
 Sigmas   :   0.165767E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.25

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.27319                                                                                                       
 Sigmas   :   0.869935E-01                                                                                                   
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.983464  8.983464  8.983464    90.000    90.000    90.000     724.989
 Sigmas   :  0.004797  0.004797  0.004797     0.000     0.000     0.000       1.161
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920767  4.920767  4.920767    90.000    90.000    90.000     119.151
 Sigmas   :  0.000547  0.000547  0.000547     0.000     0.000     0.000       0.040
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.739928  4.739928 12.950136    90.000    90.000   120.000     251.970
 Sigmas   :  0.000218  0.000218  0.001062     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587681  3.587681  5.173378    90.000    90.000    90.000      66.589
 Sigmas   :  0.000572  0.000572  0.001386     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     52.99

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.606E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.131E+02                                                       
 Shift/esd:                                                   3.40                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.005E+01                                                       
 Shift/esd:                                                  -1.38                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.176E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.491E+00                                                       
 Shift/esd:                                                  12.72                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.805E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.317E+01                                                       
 Shift/esd:                                                   7.38                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    229.75

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.703409E-01  -5.982080E-01   3.036887E-01  -1.236557E-01   8.954191E-02  -3.351410E-02
 Sigmas   :   4.233259E-03   7.811266E-03   6.989031E-03   6.494805E-03   5.934626E-03   5.389422E-03
 Shift/esd:          -0.41           0.38          -0.02           0.18          -0.12           0.16
 Param.   :           7              8              9             10
 Coeff.   :   3.731605E-02   2.245088E-03   1.535154E-02  -9.460628E-03
 Sigmas   :   4.754393E-03   4.618232E-03   3.744327E-03   2.800823E-03
 Shift/esd:           0.05           0.24           0.40           0.47
 Background coef. sum(shift/error)**2 :      0.83

 CPU times for matrix build     1.22 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 587:     260.09 Time:    1.22 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:09 2012 Page  29


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3848.8     0.0550 0.0638 0.0676 0.0753 0.0000 0.0000     0   0.361   0.982
 Powder totals     3729  3848.8     0.0550 0.0638 0.0676 0.0753 0.0000 0.0000     0   0.361

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 588 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8488E+03 ( 1.7531E+00)
 Reduced CHI**2 =  1.041     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.1187
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1077E-03      3.97

 The value of the determinant is  5.1070*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.058gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.839
             Sigmas  :                                        0.418
             Shft/esd:                                        -0.07
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.550gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353620    0.072
             Sigmas  :                            0.000245    0.062
             Shft/esd:                               -0.08    -0.60
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.37

 O     (  2) Values  : 1.000  0.307169  0.000000  0.250000    0.048
             Sigmas  :        0.000401                        0.033
             Shft/esd:            0.02                        -0.29
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.46
 Calculated unit cell formula weight:   611.766, density:  4.032gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.727
             Sigmas  :                                        0.240
             Shft/esd:                                         0.24
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.773
             Sigmas  :                                        0.329
             Shft/esd:                                         0.98
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.95

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.01
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.59528E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.15448                                                                                                       
 Sigmas   :   0.190053                                                                                                       
 Shift/esd:       0.19                                                                                                       
 Wt. Frac.:    0.11833                                                                                                       
 Sigmas   :   0.920306E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.5088                                                                                                       
 Sigmas   :   0.851555                                                                                                       
 Shift/esd:       0.20                                                                                                       
 Wt. Frac.:    0.46657                                                                                                       
 Sigmas   :   0.184152E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    21.7731                                                                                                       
 Sigmas   :    1.66261                                                                                                       
 Shift/esd:       0.51                                                                                                       
 Wt. Frac.:    0.35557                                                                                                       
 Sigmas   :   0.174973E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.33

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.25961                                                                                                       
 Sigmas   :   0.927045E-01                                                                                                   
 Shift/esd:      -0.15                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.991215  8.991215  8.991215    90.000    90.000    90.000     726.867
 Sigmas   :  0.005534  0.005534  0.005534     0.000     0.000     0.000       1.342
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920753  4.920753  4.920753    90.000    90.000    90.000     119.150
 Sigmas   :  0.000523  0.000523  0.000523     0.000     0.000     0.000       0.038
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740215  4.740215 12.950798    90.000    90.000   120.000     252.013
 Sigmas   :  0.000218  0.000218  0.001065     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587914  3.587914  5.173273    90.000    90.000    90.000      66.596
 Sigmas   :  0.000611  0.000611  0.001517     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     47.07

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.845E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.799E+02                                                       
 Shift/esd:                                                   1.71                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.587E+00                                                       
 Shift/esd:                                                  -1.34                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.412E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.750E+00                                                       
 Shift/esd:                                                   8.20                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:10 2012 Page  32


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.454E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.666E+01                                                       
 Shift/esd:                                                   4.87                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     95.67

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.698174E-01  -5.969300E-01   3.038777E-01  -1.230196E-01   8.894843E-02  -3.314799E-02
 Sigmas   :   4.162536E-03   7.644173E-03   6.830479E-03   6.346067E-03   5.794603E-03   5.260507E-03
 Shift/esd:          -0.13           0.17           0.03           0.10          -0.10           0.07
 Param.   :           7              8              9             10
 Coeff.   :   3.751628E-02   3.082286E-03   1.651372E-02  -8.542116E-03
 Sigmas   :   4.627559E-03   4.491787E-03   3.647779E-03   2.741100E-03
 Shift/esd:           0.04           0.19           0.32           0.34
 Background coef. sum(shift/error)**2 :      0.32

 CPU times for matrix build     1.19 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 588:     119.16 Time:    1.19 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:10 2012 Page  33


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3748.0     0.0543 0.0630 0.0659 0.0740 0.0000 0.0000     0   0.372   0.984
 Powder totals     3729  3748.0     0.0543 0.0630 0.0659 0.0740 0.0000 0.0000     0   0.372

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 589 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7480E+03 ( 5.8138E-01)
 Reduced CHI**2 =  1.014     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.1146
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9513E-04      4.02

 The value of the determinant is  3.6381*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.841
             Sigmas  :                                        0.407
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.551gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353607    0.048
             Sigmas  :                            0.000242    0.060
             Shft/esd:                               -0.05    -0.39
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 O     (  2) Values  : 1.000  0.307180  0.000000  0.250000    0.043
             Sigmas  :        0.000397                        0.033
             Shft/esd:            0.03                        -0.15
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.031gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:11 2012 Page  34


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.821
             Sigmas  :                                        0.239
             Shft/esd:                                         0.39
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.057
             Sigmas  :                                        0.331
             Shft/esd:                                         0.86
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.73

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.89
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.58560E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.17971                                                                                                       
 Sigmas   :   0.198295                                                                                                       
 Shift/esd:       0.13                                                                                                       
 Wt. Frac.:    0.11777                                                                                                       
 Sigmas   :   0.945204E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6087                                                                                                       
 Sigmas   :   0.906056                                                                                                       
 Shift/esd:       0.11                                                                                                       
 Wt. Frac.:    0.46297                                                                                                       
 Sigmas   :   0.194054E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.4525                                                                                                       
 Sigmas   :    1.80107                                                                                                       
 Shift/esd:       0.38                                                                                                       
 Wt. Frac.:    0.36070                                                                                                       
 Sigmas   :   0.184977E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.17

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.25156                                                                                                       
 Sigmas   :   0.962241E-01                                                                                                   
 Shift/esd:      -0.08                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.997855  8.997855  8.997855    90.000    90.000    90.000     728.479
 Sigmas   :  0.006054  0.006054  0.006054     0.000     0.000     0.000       1.470
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920739  4.920739  4.920739    90.000    90.000    90.000     119.149
 Sigmas   :  0.000511  0.000511  0.000511     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740431  4.740431 12.951255    90.000    90.000   120.000     252.045
 Sigmas   :  0.000220  0.000220  0.001074     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588124  3.588124  5.172980    90.000    90.000    90.000      66.600
 Sigmas   :  0.000650  0.000650  0.001647     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     27.76

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.974E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.304E+02                                                       
 Shift/esd:                                                   0.78                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.365E+00                                                       
 Shift/esd:                                                  -1.32                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.564E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.958E+00                                                       
 Shift/esd:                                                   5.12                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:11 2012 Page  36


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.913E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.946E+01                                                       
 Shift/esd:                                                   3.11                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     38.29

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.696004E-01  -5.963287E-01   3.040451E-01  -1.224914E-01   8.857775E-02  -3.292568E-02
 Sigmas   :   4.135556E-03   7.577897E-03   6.766220E-03   6.285541E-03   5.736786E-03   5.208309E-03
 Shift/esd:          -0.05           0.08           0.02           0.08          -0.06           0.04
 Param.   :           7              8              9             10
 Coeff.   :   3.763772E-02   3.601538E-03   1.728882E-02  -7.998575E-03
 Sigmas   :   4.574185E-03   4.436418E-03   3.604751E-03   2.715443E-03
 Shift/esd:           0.03           0.12           0.22           0.20
 Background coef. sum(shift/error)**2 :      0.12

 CPU times for matrix build     1.19 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 589:      52.81 Time:    1.19 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:11 2012 Page  37


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3705.1     0.0540 0.0626 0.0652 0.0735 0.0000 0.0000     0   0.376   0.985
 Powder totals     3729  3705.1     0.0540 0.0626 0.0652 0.0735 0.0000 0.0000     0   0.376

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 590 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7051E+03 ( 8.2789E-02)
 Reduced CHI**2 =  1.002     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.1131
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8955E-04      4.05

 The value of the determinant is  2.9334*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.048gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.859
             Sigmas  :                                        0.403
             Shft/esd:                                         0.04
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.551gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353596    0.033
             Sigmas  :                            0.000240    0.059
             Shft/esd:                               -0.05    -0.26
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 O     (  2) Values  : 1.000  0.307189  0.000000  0.250000    0.040
             Sigmas  :        0.000395                        0.033
             Shft/esd:            0.02                        -0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.07
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:12 2012 Page  38


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.928
             Sigmas  :                                        0.241
             Shft/esd:                                         0.44
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.20

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.301
             Sigmas  :                                        0.334
             Shft/esd:                                         0.73
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.54

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.73
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.58118E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.18703                                                                                                       
 Sigmas   :   0.203595                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.11727                                                                                                       
 Sigmas   :   0.963672E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6120                                                                                                       
 Sigmas   :   0.936759                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.45960                                                                                                       
 Sigmas   :   0.200361E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.8939                                                                                                       
 Sigmas   :    1.89758                                                                                                       
 Shift/esd:       0.23                                                                                                       
 Wt. Frac.:    0.36501                                                                                                       
 Sigmas   :   0.192111E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.06

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.25236                                                                                                       
 Sigmas   :   0.980620E-01                                                                                                   
 Shift/esd:       0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.002395  9.002395  9.002395    90.000    90.000    90.000     729.582
 Sigmas   :  0.006321  0.006321  0.006321     0.000     0.000     0.000       1.537
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920730  4.920730  4.920730    90.000    90.000    90.000     119.148
 Sigmas   :  0.000506  0.000506  0.000506     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740582  4.740582 12.951555    90.000    90.000   120.000     252.067
 Sigmas   :  0.000222  0.000222  0.001084     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588297  3.588297  5.172645    90.000    90.000    90.000      66.602
 Sigmas   :  0.000684  0.000684  0.001757     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     12.68

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.048E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.589E+02                                                       
 Shift/esd:                                                   0.41                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.264E+00                                                       
 Shift/esd:                                                  -1.31                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.661E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.110E+00                                                       
 Shift/esd:                                                   3.15                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:12 2012 Page  40


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  6.225E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.150E+01                                                       
 Shift/esd:                                                   1.98                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     15.76

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.694291E-01  -5.960214E-01   3.041625E-01  -1.219916E-01   8.839018E-02  -3.273255E-02
 Sigmas   :   4.125983E-03   7.555419E-03   6.743553E-03   6.263556E-03   5.714634E-03   5.188845E-03
 Shift/esd:          -0.04           0.04           0.02           0.08          -0.03           0.04
 Param.   :           7              8              9             10
 Coeff.   :   3.771650E-02   3.908092E-03   1.778584E-02  -7.707553E-03
 Sigmas   :   4.553554E-03   4.413777E-03   3.586519E-03   2.704734E-03
 Shift/esd:           0.02           0.07           0.14           0.11
 Background coef. sum(shift/error)**2 :      0.05

 CPU times for matrix build     1.20 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 590:      23.72 Time:    1.20 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:12 2012 Page  41


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3686.3     0.0539 0.0623 0.0650 0.0732 0.0000 0.0000     0   0.379   0.986
 Powder totals     3729  3686.3     0.0539 0.0623 0.0650 0.0732 0.0000 0.0000     0   0.379

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 591 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6863E+03 (-1.3655E-01)
 Reduced CHI**2 = 0.9968     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.1127
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8787E-04      4.06

 The value of the determinant is  2.5794*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.045gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.882
             Sigmas  :                                        0.402
             Shft/esd:                                         0.06
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.551gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353587    0.023
             Sigmas  :                            0.000239    0.059
             Shft/esd:                               -0.04    -0.17
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.307195  0.000000  0.250000    0.038
             Sigmas  :        0.000395                        0.033
             Shft/esd:            0.02                        -0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.03
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:14 2012 Page  42


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.035
             Sigmas  :                                        0.245
             Shft/esd:                                         0.43
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.19

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.509
             Sigmas  :                                        0.337
             Shft/esd:                                         0.62
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.38

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.57
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.57856E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.18890                                                                                                       
 Sigmas   :   0.205225                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.11684                                                                                                       
 Sigmas   :   0.967490E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.5910                                                                                                       
 Sigmas   :   0.944409                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.45671                                                                                                       
 Sigmas   :   0.202166E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    23.2230                                                                                                       
 Sigmas   :    1.94821                                                                                                       
 Shift/esd:       0.17                                                                                                       
 Wt. Frac.:    0.36860                                                                                                       
 Sigmas   :   0.195243E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.03

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.25508                                                                                                       
 Sigmas   :   0.989272E-01                                                                                                   
 Shift/esd:       0.03                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.005191  9.005191  9.005191    90.000    90.000    90.000     730.262
 Sigmas   :  0.006443  0.006443  0.006443     0.000     0.000     0.000       1.567
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920723  4.920723  4.920723    90.000    90.000    90.000     119.148
 Sigmas   :  0.000503  0.000503  0.000503     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740681  4.740681 12.951747    90.000    90.000   120.000     252.081
 Sigmas   :  0.000223  0.000223  0.001091     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588436  3.588436  5.172331    90.000    90.000    90.000      66.603
 Sigmas   :  0.000712  0.000712  0.001844     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      5.19

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.098E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.735E+02                                                       
 Shift/esd:                                                   0.26                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.225E+00                                                       
 Shift/esd:                                                  -1.32                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.721E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.214E+00                                                       
 Shift/esd:                                                   1.93                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:14 2012 Page  44


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  6.437E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.294E+01                                                       
 Shift/esd:                                                   1.28                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      7.17

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.693180E-01  -5.958624E-01   3.042562E-01  -1.215732E-01   8.827365E-02  -3.259244E-02
 Sigmas   :   4.122643E-03   7.549100E-03   6.736590E-03   6.256438E-03   5.705990E-03   5.181582E-03
 Shift/esd:          -0.03           0.02           0.01           0.07          -0.02           0.03
 Param.   :           7              8              9             10
 Coeff.   :   3.776990E-02   4.107999E-03   1.813963E-02  -7.523990E-03
 Sigmas   :   4.545598E-03   4.404586E-03   3.578687E-03   2.700020E-03
 Shift/esd:           0.01           0.05           0.10           0.07
 Background coef. sum(shift/error)**2 :      0.02

 CPU times for matrix build     1.17 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 591:      11.58 Time:    1.17 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:14 2012 Page  45


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3677.3     0.0538 0.0621 0.0649 0.0729 0.0000 0.0000     0   0.380   0.986
 Powder totals     3729  3677.3     0.0538 0.0621 0.0649 0.0729 0.0000 0.0000     0   0.380

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 592 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6773E+03 (-2.4087E-01)
 Reduced CHI**2 = 0.9944     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1985 R(F**2) =  0.1126
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8701E-04      4.06

 The value of the determinant is  2.3626*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.043gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.907
             Sigmas  :                                        0.403
             Shft/esd:                                         0.06
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.551gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353581    0.017
             Sigmas  :                            0.000239    0.059
             Shft/esd:                               -0.03    -0.11
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.307199  0.000000  0.250000    0.037
             Sigmas  :        0.000395                        0.033
             Shft/esd:            0.01                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:15 2012 Page  46


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.133
             Sigmas  :                                        0.249
             Shft/esd:                                         0.40
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.682
             Sigmas  :                                        0.340
             Shft/esd:                                         0.51
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.26

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.42
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.57636E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.19054                                                                                                       
 Sigmas   :   0.206065                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.11648                                                                                                       
 Sigmas   :   0.968137E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.5744                                                                                                       
 Sigmas   :   0.947275                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.45431                                                                                                       
 Sigmas   :   0.202897E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    23.4999                                                                                                       
 Sigmas   :    1.98492                                                                                                       
 Shift/esd:       0.14                                                                                                       
 Wt. Frac.:    0.37157                                                                                                       
 Sigmas   :   0.197230E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.25711                                                                                                       
 Sigmas   :   0.996360E-01                                                                                                   
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.006859  9.006859  9.006859    90.000    90.000    90.000     730.668
 Sigmas   :  0.006516  0.006516  0.006516     0.000     0.000     0.000       1.586
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920719  4.920719  4.920719    90.000    90.000    90.000     119.148
 Sigmas   :  0.000502  0.000502  0.000502     0.000     0.000     0.000       0.036
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740746  4.740746 12.951866    90.000    90.000   120.000     252.090
 Sigmas   :  0.000224  0.000224  0.001097     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588548  3.588548  5.172057    90.000    90.000    90.000      66.604
 Sigmas   :  0.000733  0.000733  0.001912     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.09

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.133E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.830E+02                                                       
 Shift/esd:                                                   0.18                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.213E+00                                                       
 Shift/esd:                                                  -1.32                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.758E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.282E+00                                                       
 Shift/esd:                                                   1.18                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:15 2012 Page  48


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  6.582E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.395E+01                                                       
 Shift/esd:                                                   0.85                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.90

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.692628E-01  -5.957847E-01   3.043365E-01  -1.212443E-01   8.818375E-02  -3.250426E-02
 Sigmas   :   4.122436E-03   7.547914E-03   6.734902E-03   6.254719E-03   5.702965E-03   5.179269E-03
 Shift/esd:          -0.01           0.01           0.01           0.05          -0.02           0.02
 Param.   :           7              8              9             10
 Coeff.   :   3.780534E-02   4.249480E-03   1.841133E-02  -7.388789E-03
 Sigmas   :   4.542549E-03   4.400714E-03   3.575386E-03   2.698441E-03
 Shift/esd:           0.01           0.03           0.08           0.05
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.19 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 592:       6.49 Time:    1.19 sec

----------------------------------------------
     Archiving SOD_50TNS_FL.EXP as SOD_50TNS_FL.O07
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 16:08:38 2012 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Tue Nov 01 21:34:33 2011         |
           |---------------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The last history record is :
     HSTRY229 EXPGUI 1175 1177 (5 changes) -- 11/12/12 16:08:37                  
 Data for bank  1 read from file PRL77452_77453_77454-0.GSS
 The powder pattern has  3830 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  3 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   16.2870   17.3140   20.0000 1000.0000
 Incident spectrum type  0 can be used in the region    1.000 msec to   20.000 msec
 The minimum possible weighted residual for this histogram is   0.0542
 Histogram no.  1 on file SOD_50TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.006859  9.006859  9.006859  angles =    90.000    90.000    90.000
  volume =     730.668
 Lattice parameters for phase 2 are:
  a,b,c  =  4.920719  4.920719  4.920719  angles =    90.000    90.000    90.000
  volume =     119.148
 Lattice parameters for phase 3 are:
  a,b,c  =  4.740746  4.740746 12.951866  angles =    90.000    90.000   120.000
  volume =     252.090
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588548  3.588548  5.172057  angles =    90.000    90.000    90.000
  volume =      66.604
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.213283E+04   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.100000E+02   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.375757E+03   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 4 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.658155E+03   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Minimum d-spacing used to generate reflections   0.3789 for phase 1
 Minimum d-spacing used to generate reflections   0.3981 for phase 2
 Minimum d-spacing used to generate reflections   0.3897 for phase 3
 Minimum d-spacing used to generate reflections   0.3897 for phase 4
 Minimum d-spacing used to generate reflections   0.9183 for phase 1
 Minimum d-spacing used to generate reflections   0.9588 for phase 2
 Minimum d-spacing used to generate reflections   0.9437 for phase 3
 Minimum d-spacing used to generate reflections   0.9357 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4650
 Number of reflections generated for phase 1 is  1293
 Number of reflections generated for phase 2 is    76
 Number of reflections generated for phase 3 is   500
 Number of reflections generated for phase 4 is   345
 Total number of reflections generated for all phases is  2214
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.31 sec. to locate reflection limits.
 CPU time =   0.02 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  755
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Nov 12 16:08:40 2012 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 21:34:33 2011       |
             |----------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The experiment file is: SOD_50TNS_FL.EXP
 The last history record is :
     HSTRY230 POWPREF Win32  Nov 12 16:08:38 2012                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:40 2012 Page   2


 The atomic and magnetic scattering factors for  7 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344

 Space group  P -4 3 n           
 The lattice is acentric   primitive cubic         Laue symmetry m3m   
  Multiplicity of a general site is  24

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:40 2012 Page   3


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   0 3.4   0
 O-2     2 O1         24    1    1.0000   0 0.1521   0 0.1405   0 0.4427   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.4   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1806   0 0.1806   0 0.1806   0 2.6   0

 Space group  F m -3 m           
 The lattice is centric  F-centered cubic         Laue symmetry m3m   
  Multiplicity of a general site is 192
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4)     X      Y     -Z  ( 5)    -Z      X      Y  ( 6)     Y     -Z      X 
 ( 7)    -Z      X     -Y  ( 8)    -Y     -Z      X  ( 9)     Y     -Z     -X 
 (10)    -X      Y     -Z  (11)    -Z     -X      Y  (12)     X     -Y     -Z 
 (13)     Y      X      Z  (14)     Z      Y      X  (15)     X      Z      Y 
 (16)     Y      X     -Z  (17)    -Z      Y      X  (18)     X     -Z      Y 
 (19)    -Z      Y     -X  (20)    -X     -Z      Y  (21)     X     -Z     -Y 
 (22)    -Y      X     -Z  (23)    -Z     -Y      X  (24)     Y     -X     -Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 2.9   1

 Space group  R -3 c H           
 The lattice is centric  R-centered trigonal      Laue symmetry 3barm1
  Multiplicity of a general site is  36
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3536   2 0.0   3
 O       2 O          18 2(100)  1.0000   0 0.3072   4 0.0000   0 0.2500   0 0.0   5

 Space group  P 42/n m c         
 The lattice is centric   primitive tetragonal    Laue symmetry 4/mmm 
  Multiplicity of a general site is  16
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:40 2012 Page   4


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 3.1   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.7   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.006859   9.006859   9.006859   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23269E-02   8   1.23269E-02   9   1.23269E-02   A  -2.99986E-10   0  -2.99986E-10   0  -2.99986E-10   0
 Constr. :          1.000  1          1.000  1          1.000  1          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.920719   4.920719   4.920719   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   4.12993E-02   B   4.12993E-02   C   4.12993E-02   D  -1.00506E-09   0  -1.00506E-09   0  -1.00506E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.740746   4.740746  12.951866   90.0000   90.0000  120.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   5.93260E-02   E   5.93260E-02   F   5.96122E-03  10   5.93260E-02  11  -7.92682E-10   0  -7.92682E-10   0
 Constr. :          1.000  3          1.000  3          1.000  4          1.000  3          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.588548   3.588548   5.172057   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   7.76538E-02  12   7.76538E-02  13   3.73829E-02  14  -1.88978E-09   0  -1.31119E-09   0  -1.31119E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:    1.0000       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:40 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    2.1905      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    11.574      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    23.500      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.2571      18
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.90   0     5.100   0 0.000   0    5

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
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 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  4:
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 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  2 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  3 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  4 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 2.133E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.758E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 6.582E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Diffuse scattering coefficients for powder data:
 No diffuse scattering coefficients for histogram    1

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.86926E+00  19-0.59579E+00  1A 0.30434E+00  1B-0.12124E+00  1C 0.88184E-01  1D-0.32504E-01  1E
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.37805E-01  1F 0.42495E-02  20 0.18411E-01  21-0.73888E-02  22 0.00000E+00  23 0.00000E+00  24
 Param.  :         13   pn         14   pn
 Coeff.  : 0.00000E+00  25 0.00000E+00  26

 The constraint matrix has     38 terms
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3669.2     0.0537 0.0620 0.0647 0.0726 0.0000 0.0000     0   0.381   0.984
 Powder totals     3729  3669.2     0.0537 0.0620 0.0647 0.0726 0.0000 0.0000     0   0.381

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 593 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6692E+03 (-3.3514E-01)
 Reduced CHI**2 = 0.9922     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1136
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1831E-03      3.74

 The value of the determinant is  2.4268*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.042gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.650
             Sigmas  :                                        0.401
             Shft/esd:                                        -0.64
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.41

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.41
 Calculated unit cell formula weight:   828.800, density: 11.551gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353561   -0.076
             Sigmas  :                            0.000236    0.059
             Shft/esd:                               -0.09    -1.57
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    2.48

 O     (  2) Values  : 1.000  0.307099  0.000000  0.250000    0.042
             Sigmas  :        0.000395                        0.033
             Shft/esd:           -0.25                         0.14
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      2.56
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.946
             Sigmas  :                                        0.254
             Shft/esd:                                        -0.74
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.54

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.829
             Sigmas  :                                        0.343
             Shft/esd:                                         0.43
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.18

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.73
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.57881E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.19713                                                                                                       
 Sigmas   :   0.163771                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.11733                                                                                                       
 Sigmas   :   0.771962E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6694                                                                                                       
 Sigmas   :   0.662458                                                                                                       
 Shift/esd:       0.14                                                                                                       
 Wt. Frac.:    0.45999                                                                                                       
 Sigmas   :   0.141013E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.9742                                                                                                       
 Sigmas   :    1.48733                                                                                                       
 Shift/esd:      -0.35                                                                                                       
 Wt. Frac.:    0.36480                                                                                                       
 Sigmas   :   0.150014E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.15

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.24205                                                                                                       
 Sigmas   :   0.704409E-01                                                                                                   
 Shift/esd:      -0.21                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.05

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.004951  9.004951  9.004951    90.000    90.000    90.000     730.204
 Sigmas   :  0.006536  0.006536  0.006536     0.000     0.000     0.000       1.590
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920763  4.920763  4.920763    90.000    90.000    90.000     119.151
 Sigmas   :  0.000498  0.000498  0.000498     0.000     0.000     0.000       0.036
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740848  4.740848 12.951676    90.000    90.000   120.000     252.098
 Sigmas   :  0.000223  0.000223  0.001091     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588379  3.588379  5.171973    90.000    90.000    90.000      66.597
 Sigmas   :  0.000683  0.000683  0.001763     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.25

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.633566E-01  -5.946446E-01   2.980996E-01  -1.178092E-01   9.118471E-02  -2.877474E-02
 Sigmas   :   4.309434E-03   7.960125E-03   7.312188E-03   6.992058E-03   6.588561E-03   6.136798E-03
 Shift/esd:          -1.37           0.14          -0.85           0.49           0.46           0.61
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.250550E-02  -4.641162E-04   6.541775E-03  -5.836308E-03   5.833156E-03   2.532443E-02
 Sigmas   :   5.618811E-03   5.478532E-03   5.286709E-03   5.061099E-03   4.825037E-03   4.686736E-03
 Shift/esd:          -0.94          -0.86          -2.25           0.31           1.21           5.40
 Param.   :          13             14
 Coeff.   :   8.627497E-03  -1.840565E-02
 Sigmas   :   3.570352E-03   2.526167E-03
 Shift/esd:           2.42          -7.29
 Background coef. sum(shift/error)**2 :     99.79

 CPU times for matrix build     2.19 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 593:     116.36 Time:    2.19 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3283.4     0.0508 0.0584 0.0620 0.0677 0.0000 0.0000     0   0.425   0.984
 Powder totals     3729  3283.4     0.0508 0.0584 0.0620 0.0677 0.0000 0.0000     0   0.425

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 594 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2834E+03 (-4.8208E+00)
 Reduced CHI**2 = 0.8879     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1003
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1805E-03      3.74

 The value of the determinant is  2.3340*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.043gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.544
             Sigmas  :                                        0.356
             Shft/esd:                                        -0.30
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.551gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353536   -0.112
             Sigmas  :                            0.000219    0.053
             Shft/esd:                               -0.11    -0.68
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.48

 O     (  2) Values  : 1.000  0.307027  0.000000  0.250000    0.044
             Sigmas  :        0.000372                        0.031
             Shft/esd:           -0.19                         0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.52
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.846
             Sigmas  :                                        0.238
             Shft/esd:                                        -0.42
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.18

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.887
             Sigmas  :                                        0.335
             Shft/esd:                                         0.17
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.21
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.57893E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.20478                                                                                                       
 Sigmas   :   0.154693                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.11777                                                                                                       
 Sigmas   :   0.728969E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6793                                                                                                       
 Sigmas   :   0.639435                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.46047                                                                                                       
 Sigmas   :   0.136019E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.9104                                                                                                       
 Sigmas   :    1.39330                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.36387                                                                                                       
 Sigmas   :   0.140767E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.24192                                                                                                       
 Sigmas   :   0.666440E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.003971  9.003971  9.003971    90.000    90.000    90.000     729.966
 Sigmas   :  0.006266  0.006266  0.006266     0.000     0.000     0.000       1.524
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920786  4.920786  4.920786    90.000    90.000    90.000     119.153
 Sigmas   :  0.000463  0.000463  0.000463     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740897  4.740897 12.951592    90.000    90.000   120.000     252.101
 Sigmas   :  0.000211  0.000211  0.001034     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588298  3.588298  5.171915    90.000    90.000    90.000      66.593
 Sigmas   :  0.000663  0.000663  0.001713     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.12

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.633361E-01  -5.945436E-01   2.980529E-01  -1.177258E-01   9.115958E-02  -2.865668E-02
 Sigmas   :   4.082797E-03   7.540551E-03   6.926294E-03   6.623103E-03   6.239381E-03   5.809626E-03
 Shift/esd:          -0.01           0.01          -0.01           0.01           0.00           0.02
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.250473E-02  -3.874517E-04   6.489227E-03  -5.762893E-03   5.910651E-03   2.538757E-02
 Sigmas   :   5.318550E-03   5.183926E-03   5.001778E-03   4.787245E-03   4.563480E-03   4.434093E-03
 Shift/esd:           0.00           0.01          -0.01           0.02           0.02           0.01
 Param.   :          13             14
 Coeff.   :   8.671355E-03  -1.832942E-02
 Sigmas   :   3.377698E-03   2.389247E-03
 Shift/esd:           0.01           0.03
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 594:       3.69 Time:    2.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:45 2012 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3276.5     0.0508 0.0583 0.0618 0.0676 0.0000 0.0000     0   0.427   0.984
 Powder totals     3729  3276.5     0.0508 0.0583 0.0618 0.0676 0.0000 0.0000     0   0.427

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 595 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2765E+03 (-4.9016E+00)
 Reduced CHI**2 = 0.8860     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1016
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1793E-03      3.75

 The value of the determinant is  2.3074*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.043gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.495
             Sigmas  :                                        0.343
             Shft/esd:                                        -0.14
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.550gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353519   -0.127
             Sigmas  :                            0.000217    0.052
             Shft/esd:                               -0.08    -0.29
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 O     (  2) Values  : 1.000  0.306986  0.000000  0.250000    0.046
             Sigmas  :        0.000370                        0.031
             Shft/esd:           -0.11                         0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.10
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:47 2012 Page  16


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.791
             Sigmas  :                                        0.233
             Shft/esd:                                        -0.24
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.903
             Sigmas  :                                        0.335
             Shft/esd:                                         0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.57932E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.20593                                                                                                       
 Sigmas   :   0.153897                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.11791                                                                                                       
 Sigmas   :   0.725585E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6807                                                                                                       
 Sigmas   :   0.639470                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.46083                                                                                                       
 Sigmas   :   0.136025E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.8613                                                                                                       
 Sigmas   :    1.38586                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.36333                                                                                                       
 Sigmas   :   0.140227E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.24200                                                                                                       
 Sigmas   :   0.665834E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.003479  9.003479  9.003479    90.000    90.000    90.000     729.846
 Sigmas   :  0.006264  0.006264  0.006264     0.000     0.000     0.000       1.523
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:47 2012 Page  17

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920797  4.920797  4.920797    90.000    90.000    90.000     119.153
 Sigmas   :  0.000456  0.000456  0.000456     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740921  4.740921 12.951556    90.000    90.000   120.000     252.103
 Sigmas   :  0.000211  0.000211  0.001031     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588261  3.588261  5.171879    90.000    90.000    90.000      66.591
 Sigmas   :  0.000660  0.000660  0.001706     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.27

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.633639E-01  -5.945702E-01   2.981050E-01  -1.177708E-01   9.122328E-02  -2.864712E-02
 Sigmas   :   4.081339E-03   7.537303E-03   6.923059E-03   6.620072E-03   6.236016E-03   5.805690E-03
 Shift/esd:           0.01           0.00           0.01          -0.01           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.254185E-02  -3.835687E-04   6.478972E-03  -5.747154E-03   5.960136E-03   2.541782E-02
 Sigmas   :   5.314572E-03   5.179191E-03   4.996859E-03   4.782019E-03   4.558217E-03   4.429635E-03
 Shift/esd:           0.01           0.00           0.00           0.00           0.01           0.01
 Param.   :          13             14
 Coeff.   :   8.701636E-03  -1.830870E-02
 Sigmas   :   3.374222E-03   2.386593E-03
 Shift/esd:           0.01           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 595:       0.83 Time:    2.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:47 2012 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3274.9     0.0508 0.0583 0.0618 0.0675 0.0000 0.0000     0   0.427   0.984
 Powder totals     3729  3274.9     0.0508 0.0583 0.0618 0.0675 0.0000 0.0000     0   0.427

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 596 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2749E+03 (-4.9198E+00)
 Reduced CHI**2 = 0.8856     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1026
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1787E-03      3.75

 The value of the determinant is  2.3008*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.044gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.471
             Sigmas  :                                        0.338
             Shft/esd:                                        -0.07
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.550gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353509   -0.133
             Sigmas  :                            0.000217    0.051
             Shft/esd:                               -0.05    -0.12
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.306964  0.000000  0.250000    0.046
             Sigmas  :        0.000370                        0.031
             Shft/esd:           -0.06                         0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:49 2012 Page  19


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.758
             Sigmas  :                                        0.230
             Shft/esd:                                        -0.14
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.902
             Sigmas  :                                        0.335
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.57965E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.20594                                                                                                       
 Sigmas   :   0.153472                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11797                                                                                                       
 Sigmas   :   0.723940E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6808                                                                                                       
 Sigmas   :   0.639498                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.46110                                                                                                       
 Sigmas   :   0.136042E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.8250                                                                                                       
 Sigmas   :    1.38141                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.36296                                                                                                       
 Sigmas   :   0.139938E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.24206                                                                                                       
 Sigmas   :   0.665800E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.003230  9.003230  9.003230    90.000    90.000    90.000     729.785
 Sigmas   :  0.006265  0.006265  0.006265     0.000     0.000     0.000       1.523
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:49 2012 Page  20

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920803  4.920803  4.920803    90.000    90.000    90.000     119.154
 Sigmas   :  0.000453  0.000453  0.000453     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740933  4.740933 12.951540    90.000    90.000   120.000     252.104
 Sigmas   :  0.000211  0.000211  0.001031     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588243  3.588243  5.171859    90.000    90.000    90.000      66.590
 Sigmas   :  0.000659  0.000659  0.001703     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.06

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.633800E-01  -5.945856E-01   2.981402E-01  -1.178076E-01   9.127368E-02  -2.864618E-02
 Sigmas   :   4.081609E-03   7.537644E-03   6.923087E-03   6.620217E-03   6.236011E-03   5.805353E-03
 Shift/esd:           0.00           0.00           0.01          -0.01           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.256936E-02  -3.854843E-04   6.474281E-03  -5.740257E-03   5.991871E-03   2.543910E-02
 Sigmas   :   5.314068E-03   5.178301E-03   4.995820E-03   4.780793E-03   4.556898E-03   4.428649E-03
 Shift/esd:           0.01           0.00           0.00           0.00           0.01           0.00
 Param.   :          13             14
 Coeff.   :   8.723218E-03  -1.830046E-02
 Sigmas   :   3.373445E-03   2.385978E-03
 Shift/esd:           0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.14 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 596:       0.21 Time:    2.16 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:49 2012 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3274.5     0.0508 0.0583 0.0618 0.0675 0.0000 0.0000     0   0.427   0.984
 Powder totals     3729  3274.5     0.0508 0.0583 0.0618 0.0675 0.0000 0.0000     0   0.427

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 597 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2745E+03 (-4.9247E+00)
 Reduced CHI**2 = 0.8855     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1031
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1785E-03      3.75

 The value of the determinant is  2.3011*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.044gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.458
             Sigmas  :                                        0.336
             Shft/esd:                                        -0.04
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.550gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353503   -0.136
             Sigmas  :                            0.000216    0.051
             Shft/esd:                               -0.03    -0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306953  0.000000  0.250000    0.046
             Sigmas  :        0.000369                        0.031
             Shft/esd:           -0.03                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:51 2012 Page  22


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.738
             Sigmas  :                                        0.229
             Shft/esd:                                        -0.09
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.896
             Sigmas  :                                        0.335
             Shft/esd:                                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.57988E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.20582                                                                                                       
 Sigmas   :   0.153239                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11801                                                                                                       
 Sigmas   :   0.723098E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6811                                                                                                       
 Sigmas   :   0.639467                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.46130                                                                                                       
 Sigmas   :   0.136040E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.7996                                                                                                       
 Sigmas   :    1.37838                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.36270                                                                                                       
 Sigmas   :   0.139744E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.24205                                                                                                       
 Sigmas   :   0.665783E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.003104  9.003104  9.003104    90.000    90.000    90.000     729.755
 Sigmas   :  0.006265  0.006265  0.006265     0.000     0.000     0.000       1.524
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920805  4.920805  4.920805    90.000    90.000    90.000     119.154
 Sigmas   :  0.000452  0.000452  0.000452     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740938  4.740938 12.951533    90.000    90.000   120.000     252.104
 Sigmas   :  0.000211  0.000211  0.001031     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588233  3.588233  5.171847    90.000    90.000    90.000      66.590
 Sigmas   :  0.000658  0.000658  0.001701     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.02

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.633865E-01  -5.945871E-01   2.981576E-01  -1.178301E-01   9.130636E-02  -2.864435E-02
 Sigmas   :   4.082026E-03   7.538151E-03   6.923305E-03   6.620446E-03   6.236183E-03   5.805357E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.258668E-02  -3.859809E-04   6.470732E-03  -5.734919E-03   6.013012E-03   2.545503E-02
 Sigmas   :   5.314047E-03   5.178144E-03   4.995619E-03   4.780477E-03   4.556494E-03   4.428362E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :          13             14
 Coeff.   :   8.738304E-03  -1.829638E-02
 Sigmas   :   3.373219E-03   2.385794E-03
 Shift/esd:           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 597:       0.06 Time:    2.14 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3274.4     0.0508 0.0583 0.0618 0.0675 0.0000 0.0000     0   0.427   0.984
 Powder totals     3729  3274.4     0.0508 0.0583 0.0618 0.0675 0.0000 0.0000     0   0.427

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 598 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2744E+03 (-4.9258E+00)
 Reduced CHI**2 = 0.8854     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1033
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1784E-03      3.75

 The value of the determinant is  2.3037*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.044gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.451
             Sigmas  :                                        0.334
             Shft/esd:                                        -0.02
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.550gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353499   -0.137
             Sigmas  :                            0.000216    0.051
             Shft/esd:                               -0.02    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306948  0.000000  0.250000    0.047
             Sigmas  :        0.000369                        0.031
             Shft/esd:           -0.02                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.724
             Sigmas  :                                        0.228
             Shft/esd:                                        -0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.888
             Sigmas  :                                        0.334
             Shft/esd:                                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.58006E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.20562                                                                                                       
 Sigmas   :   0.153104                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11804                                                                                                       
 Sigmas   :   0.722663E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6810                                                                                                       
 Sigmas   :   0.639374                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.46144                                                                                                       
 Sigmas   :   0.136027E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.7807                                                                                                       
 Sigmas   :    1.37619                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.36251                                                                                                       
 Sigmas   :   0.139606E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.24206                                                                                                       
 Sigmas   :   0.665656E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.003041  9.003041  9.003041    90.000    90.000    90.000     729.739
 Sigmas   :  0.006266  0.006266  0.006266     0.000     0.000     0.000       1.524
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920807  4.920807  4.920807    90.000    90.000    90.000     119.154
 Sigmas   :  0.000452  0.000452  0.000452     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740942  4.740942 12.951531    90.000    90.000   120.000     252.105
 Sigmas   :  0.000211  0.000211  0.001031     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588228  3.588228  5.171843    90.000    90.000    90.000      66.589
 Sigmas   :  0.000657  0.000657  0.001699     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.633881E-01  -5.945833E-01   2.981664E-01  -1.178435E-01   9.132821E-02  -2.864128E-02
 Sigmas   :   4.082156E-03   7.538402E-03   6.923511E-03   6.620629E-03   6.236442E-03   5.805497E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.259811E-02  -3.855612E-04   6.467510E-03  -5.731054E-03   6.027302E-03   2.546686E-02
 Sigmas   :   5.314149E-03   5.178136E-03   4.995532E-03   4.780335E-03   4.556341E-03   4.428281E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :          13             14
 Coeff.   :   8.749106E-03  -1.829395E-02
 Sigmas   :   3.373158E-03   2.385744E-03
 Shift/esd:           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.13 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 598:       0.02 Time:    2.13 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:53 2012 Page  27


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3274.3     0.0508 0.0583 0.0618 0.0675 0.0000 0.0000     0   0.427   0.984
 Powder totals     3729  3274.3     0.0508 0.0583 0.0618 0.0675 0.0000 0.0000     0   0.427

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 599 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2743E+03 (-4.9265E+00)
 Reduced CHI**2 = 0.8854     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1034
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1782E-03      3.75

 The value of the determinant is  2.3043*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.044gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.447
             Sigmas  :                                        0.334
             Shft/esd:                                        -0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.550gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353498   -0.138
             Sigmas  :                            0.000216    0.051
             Shft/esd:                               -0.01    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306945  0.000000  0.250000    0.047
             Sigmas  :        0.000369                        0.031
             Shft/esd:           -0.01                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:08:55 2012 Page  28


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.716
             Sigmas  :                                        0.227
             Shft/esd:                                        -0.04
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.881
             Sigmas  :                                        0.334
             Shft/esd:                                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.58019E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.20548                                                                                                       
 Sigmas   :   0.153062                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11806                                                                                                       
 Sigmas   :   0.722608E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6811                                                                                                       
 Sigmas   :   0.639573                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.46155                                                                                                       
 Sigmas   :   0.136072E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.7672                                                                                                       
 Sigmas   :    1.37512                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.36238                                                                                                       
 Sigmas   :   0.139558E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.24206                                                                                                       
 Sigmas   :   0.665870E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.003009  9.003009  9.003009    90.000    90.000    90.000     729.731
 Sigmas   :  0.006266  0.006266  0.006266     0.000     0.000     0.000       1.524
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920807  4.920807  4.920807    90.000    90.000    90.000     119.154
 Sigmas   :  0.000451  0.000451  0.000451     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740943  4.740943 12.951531    90.000    90.000   120.000     252.105
 Sigmas   :  0.000211  0.000211  0.001031     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588226  3.588226  5.171840    90.000    90.000    90.000      66.589
 Sigmas   :  0.000656  0.000656  0.001698     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.633882E-01  -5.945787E-01   2.981714E-01  -1.178521E-01   9.134327E-02  -2.863846E-02
 Sigmas   :   4.082315E-03   7.538531E-03   6.923598E-03   6.620659E-03   6.236553E-03   5.805532E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.260580E-02  -3.849889E-04   6.464894E-03  -5.727866E-03   6.037537E-03   2.547594E-02
 Sigmas   :   5.314173E-03   5.178120E-03   4.995526E-03   4.780301E-03   4.556255E-03   4.428207E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :          13             14
 Coeff.   :   8.757201E-03  -1.829211E-02
 Sigmas   :   3.373107E-03   2.385718E-03
 Shift/esd:           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.16 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 599:       0.01 Time:    2.16 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_50TNS_FL.EXP as SOD_50TNS_FL.O09
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 16:09:06 2012 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 21:34:33 2011       |
             |----------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The experiment file is: SOD_50TNS_FL.EXP
 The last history record is :
     HSTRY232 EXPGUI 1175 1177 (1 changes) -- 11/12/12 16:09:06                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:06 2012 Page   2


 The atomic and magnetic scattering factors for  7 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344

 Space group  P -4 3 n           
 The lattice is acentric   primitive cubic         Laue symmetry m3m   
  Multiplicity of a general site is  24

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
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 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   0 3.4   1
 O-2     2 O1         24    1    1.0000   0 0.1521   0 0.1405   0 0.4427   0 0.6   2
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.4   3
 NA      5 Na1         8  3(111) 1.0000   0 0.1806   0 0.1806   0 0.1806   0 2.6   4

 Space group  F m -3 m           
 The lattice is centric  F-centered cubic         Laue symmetry m3m   
  Multiplicity of a general site is 192
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4)     X      Y     -Z  ( 5)    -Z      X      Y  ( 6)     Y     -Z      X 
 ( 7)    -Z      X     -Y  ( 8)    -Y     -Z      X  ( 9)     Y     -Z     -X 
 (10)    -X      Y     -Z  (11)    -Z     -X      Y  (12)     X     -Y     -Z 
 (13)     Y      X      Z  (14)     Z      Y      X  (15)     X      Z      Y 
 (16)     Y      X     -Z  (17)    -Z      Y      X  (18)     X     -Z      Y 
 (19)    -Z      Y     -X  (20)    -X     -Z      Y  (21)     X     -Z     -Y 
 (22)    -Y      X     -Z  (23)    -Z     -Y      X  (24)     Y     -X     -Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 2.4   5

 Space group  R -3 c H           
 The lattice is centric  R-centered trigonal      Laue symmetry 3barm1
  Multiplicity of a general site is  36
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3535   6-0.1   7
 O       2 O          18 2(100)  1.0000   0 0.3069   8 0.0000   0 0.2500   0 0.0   9

 Space group  P 42/n m c         
 The lattice is centric   primitive tetragonal    Laue symmetry 4/mmm 
  Multiplicity of a general site is  16
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:07 2012 Page   4


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 2.7   A
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.9   B
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.003009   9.003009   9.003009   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23374E-02   C   1.23374E-02   D   1.23374E-02   E  -3.00243E-10   0  -3.00243E-10   0  -3.00243E-10   0
 Constr. :          1.000  1          1.000  1          1.000  1          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.920807   4.920807   4.920807   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   4.12978E-02   F   4.12978E-02  10   4.12978E-02  11  -1.00502E-09   0  -1.00502E-09   0  -1.00502E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.740943   4.740943  12.951531   90.0000   90.0000  120.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   5.93211E-02  12   5.93211E-02  13   5.96153E-03  14   5.93211E-02  15  -7.92669E-10   0  -7.92669E-10   0
 Constr. :          1.000  3          1.000  3          1.000  4          1.000  3          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.588226   3.588226   5.171840   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   7.76677E-02  16   7.76677E-02  17   3.73861E-02  18  -1.89012E-09   0  -1.31136E-09   0  -1.31136E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:    1.0000       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  2

 Hist Elm:    PNT   1 1   nc
 Fraction:    2.2055      19
 Dmp/Cnst:    0     1.000  7
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 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    11.681      1A
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    22.767      1B
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.2421      1C
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.90   0     5.100   0 0.000   0    5

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  2:
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 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
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 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  2 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  3 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  4 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 2.133E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.758E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 6.582E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Diffuse scattering coefficients for powder data:
 No diffuse scattering coefficients for histogram    1

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.86339E+00  1D-0.59458E+00  1E 0.29817E+00  1F-0.11785E+00  20 0.91343E-01  21-0.28639E-01  22
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.32606E-01  23-0.38499E-03  24 0.64649E-02  25-0.57279E-02  26 0.60375E-02  27 0.25476E-01  28
 Param.  :         13   pn         14   pn
 Coeff.  : 0.87572E-02  29-0.18292E-01  2A

 The constraint matrix has     42 terms
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3274.3     0.0508 0.0583 0.0618 0.0676 0.0000 0.0000     0   0.427   0.984
 Powder totals     3729  3274.3     0.0508 0.0583 0.0618 0.0676 0.0000 0.0000     0   0.427

 No serial correlation in fit at 90% confidence for 1.916 < DWd < 2.084
 Cycle 600 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2743E+03 (-4.8937E+00)
 Reduced CHI**2 = 0.8861     for   34 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1034
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5455E-04      4.26

 The value of the determinant is  3.6339*10.0**(   -14)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   18.455
             Sigmas  :                                        2.906
             Shft/esd:                                         5.19
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :   26.97

 O-2   (  2) Values  : 1.000  0.152131  0.140486  0.442733    0.556
             Sigmas  :                                        0.598
             Shft/esd:                                        -0.02
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   18.455
             Sigmas  :                                        2.906
             Shft/esd:                                         5.19
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :   26.97

 NA    (  5) Values  : 1.000  0.180554  0.180554  0.180554   14.890
             Sigmas  :                                        2.608
             Shft/esd:                                         4.73
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :   22.33

 Atomic parameter sum(shift/error)**2 for phase 1 :     76.27
 Calculated unit cell formula weight:   898.304, density:  2.044gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.212
             Sigmas  :                                        0.336
             Shft/esd:                                        -0.70
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.49

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.49
 Calculated unit cell formula weight:   828.800, density: 11.550gm/cm**3
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 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353456   -0.145
             Sigmas  :                            0.000221    0.051
             Shft/esd:                               -0.19    -0.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 O     (  2) Values  : 1.000  0.306646  0.000000  0.250000    0.053
             Sigmas  :        0.000374                        0.032
             Shft/esd:           -0.80                         0.20
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.68

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.74
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.611
             Sigmas  :                                        0.228
             Shft/esd:                                        -0.46
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.128
             Sigmas  :                                        0.337
             Shft/esd:                                         0.73
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.53

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.75
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.89487E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.33573                                                                                                       
 Sigmas   :   0.219723                                                                                                       
 Shift/esd:      -3.96                                                                                                       
 Wt. Frac.:    0.11028                                                                                                       
 Sigmas   :   0.161404E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.29867                                                                                                       
 Sigmas   :    1.04597                                                                                                       
 Shift/esd:      -4.19                                                                                                       
 Wt. Frac.:    0.44480                                                                                                       
 Sigmas   :   0.353906E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.4781                                                                                                       
 Sigmas   :    2.11831                                                                                                       
 Shift/esd:      -3.91                                                                                                       
 Wt. Frac.:    0.35543                                                                                                       
 Sigmas   :   0.335198E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     48.53

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.72471                                                                                                       
 Sigmas   :   0.110525                                                                                                       
 Shift/esd:       4.37                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     19.07

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.004251  9.004251  9.004251    90.000    90.000    90.000     730.034
 Sigmas   :  0.006314  0.006314  0.006314     0.000     0.000     0.000       1.536
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920952  4.920952  4.920952    90.000    90.000    90.000     119.165
 Sigmas   :  0.000452  0.000452  0.000452     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740904  4.740904 12.951207    90.000    90.000   120.000     252.094
 Sigmas   :  0.000213  0.000213  0.001039     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588067  3.588067  5.172455    90.000    90.000    90.000      66.591
 Sigmas   :  0.000659  0.000659  0.001702     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.49

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.639380E-01  -5.976989E-01   2.983344E-01  -1.144136E-01   8.740684E-02  -2.826889E-02
 Sigmas   :   4.186869E-03   8.247662E-03   7.090941E-03   6.636688E-03   6.297413E-03   5.844122E-03
 Shift/esd:           0.13          -0.38           0.02           0.52          -0.63           0.06
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.652064E-02  -2.519119E-03   3.746182E-03  -5.219590E-03   8.201905E-03   2.378065E-02
 Sigmas   :   5.332287E-03   5.189876E-03   5.067969E-03   4.847240E-03   4.602787E-03   4.454050E-03
 Shift/esd:           0.73          -0.41          -0.54           0.10           0.47          -0.38
 Param.   :          13             14
 Coeff.   :   9.931416E-03  -1.950581E-02
 Sigmas   :   3.410822E-03   2.408077E-03
 Shift/esd:           0.34          -0.50
 Background coef. sum(shift/error)**2 :      2.57

 CPU times for matrix build     2.30 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 600:     277.11 Time:    2.30 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:09 2012 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  4490.6     0.0594 0.0658 0.0970 0.0903 0.0000 0.0000     0   0.308   0.984
 Powder totals     3729  4490.6     0.0594 0.0658 0.0970 0.0903 0.0000 0.0000     0   0.308

 No serial correlation in fit at 90% confidence for 1.916 < DWd < 2.084
 Cycle 601 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4906E+03 ( 9.2547E+00)
 Reduced CHI**2 =  1.215     for   34 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1348
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9844E-04      4.01

 The value of the determinant is  8.6525*10.0**(   -14)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   35.438
             Sigmas  :                                        8.037
             Shft/esd:                                         2.11
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    4.46

 O-2   (  2) Values  : 1.000  0.152131  0.140486  0.442733    1.106
             Sigmas  :                                        0.542
             Shft/esd:                                         1.01
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    1.03

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   35.437
             Sigmas  :                                        8.037
             Shft/esd:                                         2.11
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    4.46

 NA    (  5) Values  : 1.000  0.180554  0.180554  0.180554   24.574
             Sigmas  :                                        5.631
             Shft/esd:                                         1.72
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    2.96

 Atomic parameter sum(shift/error)**2 for phase 1 :     12.91
 Calculated unit cell formula weight:   898.304, density:  2.043gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.341
             Sigmas  :                                        0.431
             Shft/esd:                                         0.30
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:11 2012 Page  13


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353541   -0.158
             Sigmas  :                            0.000296    0.069
             Shft/esd:                                0.29    -0.18
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 O     (  2) Values  : 1.000  0.306634  0.000000  0.250000    0.055
             Sigmas  :        0.000497                        0.043
             Shft/esd:           -0.02                         0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.12
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.535
             Sigmas  :                                        0.297
             Shft/esd:                                        -0.26
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.098
             Sigmas  :                                        0.449
             Shft/esd:                                        -0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.07
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.83521E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.53168                                                                                                       
 Sigmas   :   0.138520                                                                                                       
 Shift/esd:       1.41                                                                                                       
 Wt. Frac.:    0.11803                                                                                                       
 Sigmas   :   0.941430E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.89287                                                                                                       
 Sigmas   :   0.647757                                                                                                       
 Shift/esd:       0.92                                                                                                       
 Wt. Frac.:    0.44895                                                                                                       
 Sigmas   :   0.203032E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    15.2537                                                                                                       
 Sigmas   :    1.39163                                                                                                       
 Shift/esd:       0.56                                                                                                       
 Wt. Frac.:    0.34950                                                                                                       
 Sigmas   :   0.207418E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.15

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.86649                                                                                                       
 Sigmas   :   0.152617                                                                                                       
 Shift/esd:       0.93                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.86

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.002333  9.002333  9.002333    90.000    90.000    90.000     729.567
 Sigmas   :  0.005855  0.005855  0.005855     0.000     0.000     0.000       1.423
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921030  4.921030  4.921030    90.000    90.000    90.000     119.170
 Sigmas   :  0.000615  0.000615  0.000615     0.000     0.000     0.000       0.045
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740874  4.740874 12.951283    90.000    90.000   120.000     252.093
 Sigmas   :  0.000287  0.000287  0.001403     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587978  3.587978  5.172534    90.000    90.000    90.000      66.589
 Sigmas   :  0.000873  0.000873  0.002260     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.71

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.649938E-01  -5.978926E-01   3.050662E-01  -1.219777E-01   8.777258E-02  -3.056223E-02
 Sigmas   :   4.973091E-03   9.733690E-03   8.384416E-03   7.811903E-03   7.436361E-03   6.856224E-03
 Shift/esd:           0.21          -0.02           0.80          -0.97           0.05          -0.33
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.584779E-02   1.990935E-05   3.532868E-03  -4.433691E-03   9.618373E-03   2.586938E-02
 Sigmas   :   6.246086E-03   6.082333E-03   5.944818E-03   5.696036E-03   5.417088E-03   5.213618E-03
 Shift/esd:          -0.11           0.42          -0.04           0.14           0.26           0.40
 Param.   :          13             14
 Coeff.   :   6.930366E-03  -2.177531E-02
 Sigmas   :   4.075533E-03   2.880018E-03
 Shift/esd:          -0.74          -0.79
 Background coef. sum(shift/error)**2 :      3.34

 CPU times for matrix build     2.17 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 601:      42.85 Time:    2.17 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:11 2012 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3249.9     0.0506 0.0576 0.0609 0.0653 0.0000 0.0000     0   0.433   0.984
 Powder totals     3729  3249.9     0.0506 0.0576 0.0609 0.0653 0.0000 0.0000     0   0.433

 No serial correlation in fit at 90% confidence for 1.916 < DWd < 2.084
 Cycle 602 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2499E+03 (-5.1782E+00)
 Reduced CHI**2 = 0.8795     for   34 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1272
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.7263E-04      4.14

 The value of the determinant is  8.6320*10.0**(   -14)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   38.709
             Sigmas  :                                       11.980
             Shft/esd:                                         0.27
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 O-2   (  2) Values  : 1.000  0.152131  0.140486  0.442733    1.330
             Sigmas  :                                        0.551
             Shft/esd:                                         0.41
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.17

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   38.709
             Sigmas  :                                       11.980
             Shft/esd:                                         0.27
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 NA    (  5) Values  : 1.000  0.180554  0.180554  0.180554   25.911
             Sigmas  :                                        6.615
             Shft/esd:                                         0.20
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.36
 Calculated unit cell formula weight:   898.304, density:  2.045gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.382
             Sigmas  :                                        0.308
             Shft/esd:                                         0.13
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:13 2012 Page  16


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353548   -0.157
             Sigmas  :                            0.000214    0.049
             Shft/esd:                                0.03     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306701  0.000000  0.250000    0.054
             Sigmas  :        0.000359                        0.031
             Shft/esd:            0.19                        -0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.04
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.538
             Sigmas  :                                        0.216
             Shft/esd:                                         0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.051
             Sigmas  :                                        0.333
             Shft/esd:                                        -0.14
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.80834E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.57178                                                                                                       
 Sigmas   :   0.131331                                                                                                       
 Shift/esd:       0.31                                                                                                       
 Wt. Frac.:    0.11722                                                                                                       
 Sigmas   :   0.864646E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.18074                                                                                                       
 Sigmas   :   0.618860                                                                                                       
 Shift/esd:       0.47                                                                                                       
 Wt. Frac.:    0.45035                                                                                                       
 Sigmas   :   0.187256E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:13 2012 Page  17


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    15.8550                                                                                                       
 Sigmas   :    1.27214                                                                                                       
 Shift/esd:       0.47                                                                                                       
 Wt. Frac.:    0.35159                                                                                                       
 Sigmas   :   0.182918E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.53

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.77993                                                                                                       
 Sigmas   :   0.145837                                                                                                       
 Shift/esd:      -0.59                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.35

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.000372  9.000372  9.000372    90.000    90.000    90.000     729.090
 Sigmas   :  0.004976  0.004976  0.004976     0.000     0.000     0.000       1.209
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920995  4.920995  4.920995    90.000    90.000    90.000     119.168
 Sigmas   :  0.000427  0.000427  0.000427     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740862  4.740862 12.951365    90.000    90.000   120.000     252.093
 Sigmas   :  0.000209  0.000209  0.001021     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588052  3.588052  5.172318    90.000    90.000    90.000      66.589
 Sigmas   :  0.000642  0.000642  0.001667     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.18

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.630429E-01  -5.965186E-01   3.021114E-01  -1.190183E-01   8.877824E-02  -2.884115E-02
 Sigmas   :   4.168453E-03   7.935092E-03   6.992425E-03   6.650123E-03   6.385261E-03   5.876353E-03
 Shift/esd:          -0.47           0.17          -0.42           0.45           0.16           0.29
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.472244E-02  -3.412734E-04   3.731688E-03  -5.762711E-03   8.286191E-03   2.629538E-02
 Sigmas   :   5.320736E-03   5.203775E-03   5.091953E-03   4.890478E-03   4.647566E-03   4.433168E-03
 Shift/esd:          -0.21          -0.07           0.04          -0.27          -0.29           0.10
 Param.   :          13             14
 Coeff.   :   8.226345E-03  -2.027459E-02
 Sigmas   :   3.476965E-03   2.469286E-03
 Shift/esd:           0.37           0.61
 Background coef. sum(shift/error)**2 :      1.46

 CPU times for matrix build     2.16 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 602:       4.58 Time:    2.16 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:13 2012 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3203.4     0.0502 0.0576 0.0610 0.0662 0.0000 0.0000     0   0.437   0.983
 Powder totals     3729  3203.4     0.0502 0.0576 0.0610 0.0662 0.0000 0.0000     0   0.437

 No serial correlation in fit at 90% confidence for 1.916 < DWd < 2.084
 Cycle 603 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2034E+03 (-5.7185E+00)
 Reduced CHI**2 = 0.8670     for   34 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1088
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6327E-04      4.20

 The value of the determinant is  8.1672*10.0**(   -14)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   39.198
             Sigmas  :                                       13.905
             Shft/esd:                                         0.04
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.152131  0.140486  0.442733    1.420
             Sigmas  :                                        0.624
             Shft/esd:                                         0.14
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   39.198
             Sigmas  :                                       13.905
             Shft/esd:                                         0.04
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.180554  0.180554  0.180554   26.131
             Sigmas  :                                        7.285
             Shft/esd:                                         0.03
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.02
 Calculated unit cell formula weight:   898.304, density:  2.046gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.400
             Sigmas  :                                        0.317
             Shft/esd:                                         0.06
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3
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 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353551   -0.156
             Sigmas  :                            0.000215    0.050
             Shft/esd:                                0.02     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306735  0.000000  0.250000    0.053
             Sigmas  :        0.000361                        0.031
             Shft/esd:            0.10                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.539
             Sigmas  :                                        0.216
             Shft/esd:                                         0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.024
             Sigmas  :                                        0.333
             Shft/esd:                                        -0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.80061E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.58589                                                                                                       
 Sigmas   :   0.144225                                                                                                       
 Shift/esd:       0.10                                                                                                       
 Wt. Frac.:    0.11714                                                                                                       
 Sigmas   :   0.940548E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.26869                                                                                                       
 Sigmas   :   0.695142                                                                                                       
 Shift/esd:       0.13                                                                                                       
 Wt. Frac.:    0.45084                                                                                                       
 Sigmas   :   0.208141E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.0244                                                                                                       
 Sigmas   :    1.42303                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.35195                                                                                                       
 Sigmas   :   0.202546E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.76359                                                                                                       
 Sigmas   :   0.150741                                                                                                       
 Shift/esd:      -0.11                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.999118  8.999118  8.999118    90.000    90.000    90.000     728.786
 Sigmas   :  0.005311  0.005311  0.005311     0.000     0.000     0.000       1.290
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920973  4.920973  4.920973    90.000    90.000    90.000     119.166
 Sigmas   :  0.000435  0.000435  0.000435     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740856  4.740856 12.951410    90.000    90.000   120.000     252.093
 Sigmas   :  0.000210  0.000210  0.001026     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588090  3.588090  5.172205    90.000    90.000    90.000      66.589
 Sigmas   :  0.000642  0.000642  0.001669     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.77

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.627374E-01  -5.962868E-01   3.017272E-01  -1.188122E-01   8.910925E-02  -2.877014E-02
 Sigmas   :   4.129499E-03   7.813986E-03   6.924096E-03   6.616351E-03   6.356072E-03   5.841386E-03
 Shift/esd:          -0.07           0.03          -0.06           0.03           0.05           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.468760E-02  -4.937121E-04   3.708968E-03  -5.904664E-03   8.129952E-03   2.628372E-02
 Sigmas   :   5.282040E-03   5.174509E-03   5.062661E-03   4.867152E-03   4.616793E-03   4.401538E-03
 Shift/esd:          -0.01          -0.03           0.00          -0.03          -0.03           0.00
 Param.   :          13             14
 Coeff.   :   8.368664E-03  -2.009871E-02
 Sigmas   :   3.452330E-03   2.453802E-03
 Shift/esd:           0.04           0.07
 Background coef. sum(shift/error)**2 :      0.02

 CPU times for matrix build     2.16 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 603:       0.52 Time:    2.16 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:15 2012 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3201.6     0.0502 0.0576 0.0611 0.0663 0.0000 0.0000     0   0.437   0.983
 Powder totals     3729  3201.6     0.0502 0.0576 0.0611 0.0663 0.0000 0.0000     0   0.437

 No serial correlation in fit at 90% confidence for 1.916 < DWd < 2.084
 Cycle 604 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2016E+03 (-5.7401E+00)
 Reduced CHI**2 = 0.8665     for   34 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1081
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6038E-04      4.22

 The value of the determinant is  7.9899*10.0**(   -14)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   39.374
             Sigmas  :                                       14.297
             Shft/esd:                                         0.01
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.152131  0.140486  0.442733    1.446
             Sigmas  :                                        0.649
             Shft/esd:                                         0.04
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   39.374
             Sigmas  :                                       14.297
             Shft/esd:                                         0.01
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.180554  0.180554  0.180554   26.193
             Sigmas  :                                        7.441
             Shft/esd:                                         0.01
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  2.047gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.408
             Sigmas  :                                        0.319
             Shft/esd:                                         0.03
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3
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 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353553   -0.155
             Sigmas  :                            0.000214    0.050
             Shft/esd:                                0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306752  0.000000  0.250000    0.053
             Sigmas  :        0.000361                        0.031
             Shft/esd:            0.05                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.538
             Sigmas  :                                        0.216
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.009
             Sigmas  :                                        0.332
             Shft/esd:                                        -0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.79766E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.59211                                                                                                       
 Sigmas   :   0.148420                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.11717                                                                                                       
 Sigmas   :   0.964304E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.30340                                                                                                       
 Sigmas   :   0.719585                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.45106                                                                                                       
 Sigmas   :   0.214578E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.0859                                                                                                       
 Sigmas   :    1.47010                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.35200                                                                                                       
 Sigmas   :   0.208460E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.75641                                                                                                       
 Sigmas   :   0.152972                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.998420  8.998420  8.998420    90.000    90.000    90.000     728.616
 Sigmas   :  0.005413  0.005413  0.005413     0.000     0.000     0.000       1.315
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920962  4.920962  4.920962    90.000    90.000    90.000     119.165
 Sigmas   :  0.000436  0.000436  0.000436     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740852  4.740852 12.951436    90.000    90.000   120.000     252.093
 Sigmas   :  0.000209  0.000209  0.001024     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588107  3.588107  5.172151    90.000    90.000    90.000      66.589
 Sigmas   :  0.000640  0.000640  0.001666     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.22

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.626998E-01  -5.961359E-01   3.016917E-01  -1.188416E-01   8.915864E-02  -2.881504E-02
 Sigmas   :   4.125170E-03   7.791390E-03   6.917471E-03   6.620687E-03   6.358939E-03   5.841550E-03
 Shift/esd:          -0.01           0.02          -0.01           0.00           0.01          -0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.471074E-02  -4.873685E-04   3.758697E-03  -5.865161E-03   8.161963E-03   2.629778E-02
 Sigmas   :   5.279873E-03   5.174997E-03   5.062185E-03   4.868166E-03   4.614417E-03   4.400494E-03
 Shift/esd:           0.00           0.00           0.01           0.01           0.01           0.00
 Param.   :          13             14
 Coeff.   :   8.374095E-03  -2.008779E-02
 Sigmas   :   3.453067E-03   2.454712E-03
 Shift/esd:           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.16 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 604:       0.12 Time:    2.16 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:18 2012 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3201.3     0.0502 0.0576 0.0611 0.0664 0.0000 0.0000     0   0.437   0.983
 Powder totals     3729  3201.3     0.0502 0.0576 0.0611 0.0664 0.0000 0.0000     0   0.437

 No serial correlation in fit at 90% confidence for 1.916 < DWd < 2.084
 Cycle 605 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2013E+03 (-5.7432E+00)
 Reduced CHI**2 = 0.8664     for   34 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1079
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5935E-04      4.23

 The value of the determinant is  7.8984*10.0**(   -14)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   39.481
             Sigmas  :                                       14.450
             Shft/esd:                                         0.01
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.152131  0.140486  0.442733    1.448
             Sigmas  :                                        0.658
             Shft/esd:                                         0.00
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   39.481
             Sigmas  :                                       14.450
             Shft/esd:                                         0.01
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.180554  0.180554  0.180554   26.219
             Sigmas  :                                        7.499
             Shft/esd:                                         0.00
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  2.047gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.412
             Sigmas  :                                        0.320
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3
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 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353555   -0.155
             Sigmas  :                            0.000214    0.050
             Shft/esd:                                0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306760  0.000000  0.250000    0.053
             Sigmas  :        0.000361                        0.031
             Shft/esd:            0.02                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.537
             Sigmas  :                                        0.216
             Shft/esd:                                        -0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.000
             Sigmas  :                                        0.331
             Shft/esd:                                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.79625E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.59518                                                                                                       
 Sigmas   :   0.150142                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.11719                                                                                                       
 Sigmas   :   0.973748E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.32028                                                                                                       
 Sigmas   :   0.729220                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.45118                                                                                                       
 Sigmas   :   0.217020E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1146                                                                                                       
 Sigmas   :    1.48825                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.35201                                                                                                       
 Sigmas   :   0.210658E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.75290                                                                                                       
 Sigmas   :   0.153743                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.998022  8.998022  8.998022    90.000    90.000    90.000     728.519
 Sigmas   :  0.005453  0.005453  0.005453     0.000     0.000     0.000       1.324
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920956  4.920956  4.920956    90.000    90.000    90.000     119.165
 Sigmas   :  0.000436  0.000436  0.000436     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740850  4.740850 12.951451    90.000    90.000   120.000     252.093
 Sigmas   :  0.000209  0.000209  0.001024     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588115  3.588115  5.172126    90.000    90.000    90.000      66.589
 Sigmas   :  0.000640  0.000640  0.001665     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.07

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.626921E-01  -5.960580E-01   3.016894E-01  -1.188652E-01   8.917592E-02  -2.884068E-02
 Sigmas   :   4.124421E-03   7.785893E-03   6.916257E-03   6.622485E-03   6.360353E-03   5.842182E-03
 Shift/esd:           0.00           0.01           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.472446E-02  -4.754506E-04   3.788500E-03  -5.834006E-03   8.190246E-03   2.631152E-02
 Sigmas   :   5.279433E-03   5.175476E-03   5.062585E-03   4.868568E-03   4.613452E-03   4.400373E-03
 Shift/esd:           0.00           0.00           0.01           0.01           0.01           0.00
 Param.   :          13             14
 Coeff.   :   8.375598E-03  -2.008724E-02
 Sigmas   :   3.453981E-03   2.455469E-03
 Shift/esd:           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 605:       0.03 Time:    2.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:20 2012 Page  27


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3201.2     0.0502 0.0576 0.0611 0.0664 0.0000 0.0000     0   0.437   0.983
 Powder totals     3729  3201.2     0.0502 0.0576 0.0611 0.0664 0.0000 0.0000     0   0.437

 No serial correlation in fit at 90% confidence for 1.916 < DWd < 2.084
 Cycle 606 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2012E+03 (-5.7437E+00)
 Reduced CHI**2 = 0.8664     for   34 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1079
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5898E-04      4.23

 The value of the determinant is  7.8480*10.0**(   -14)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   39.549
             Sigmas  :                                       14.529
             Shft/esd:                                         0.00
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.152131  0.140486  0.442733    1.444
             Sigmas  :                                        0.660
             Shft/esd:                                        -0.01
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   39.549
             Sigmas  :                                       14.529
             Shft/esd:                                         0.00
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.180554  0.180554  0.180554   26.232
             Sigmas  :                                        7.523
             Shft/esd:                                         0.00
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  2.048gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.414
             Sigmas  :                                        0.320
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:22 2012 Page  28


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353556   -0.155
             Sigmas  :                            0.000214    0.050
             Shft/esd:                                0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306763  0.000000  0.250000    0.053
             Sigmas  :        0.000361                        0.031
             Shft/esd:            0.01                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.536
             Sigmas  :                                        0.216
             Shft/esd:                                        -0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.995
             Sigmas  :                                        0.331
             Shft/esd:                                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.79557E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.59670                                                                                                       
 Sigmas   :   0.150834                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.11720                                                                                                       
 Sigmas   :   0.977390E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.32856                                                                                                       
 Sigmas   :   0.733007                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.45124                                                                                                       
 Sigmas   :   0.217936E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:22 2012 Page  29


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1279                                                                                                       
 Sigmas   :    1.49521                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.35200                                                                                                       
 Sigmas   :   0.211466E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.75117                                                                                                       
 Sigmas   :   0.153916                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.997785  8.997785  8.997785    90.000    90.000    90.000     728.462
 Sigmas   :  0.005467  0.005467  0.005467     0.000     0.000     0.000       1.328
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920953  4.920953  4.920953    90.000    90.000    90.000     119.165
 Sigmas   :  0.000436  0.000436  0.000436     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740849  4.740849 12.951460    90.000    90.000   120.000     252.093
 Sigmas   :  0.000209  0.000209  0.001024     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588117  3.588117  5.172114    90.000    90.000    90.000      66.589
 Sigmas   :  0.000640  0.000640  0.001665     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.02

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.626878E-01  -5.960159E-01   3.016893E-01  -1.188755E-01   8.918642E-02  -2.885169E-02
 Sigmas   :   4.124605E-03   7.785711E-03   6.916191E-03   6.622996E-03   6.360985E-03   5.842660E-03
 Shift/esd:           0.00           0.01           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.473223E-02  -4.688393E-04   3.803266E-03  -5.816492E-03   8.207892E-03   2.632225E-02
 Sigmas   :   5.279370E-03   5.175755E-03   5.063041E-03   4.868645E-03   4.612979E-03   4.400336E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :          13             14
 Coeff.   :   8.379034E-03  -2.008590E-02
 Sigmas   :   3.454530E-03   2.455908E-03
 Shift/esd:           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.17 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 606:       0.01 Time:    2.17 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:22 2012 Page  30


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3201.2     0.0502 0.0576 0.0611 0.0664 0.0000 0.0000     0   0.437   0.983
 Powder totals     3729  3201.2     0.0502 0.0576 0.0611 0.0664 0.0000 0.0000     0   0.437

 No serial correlation in fit at 90% confidence for 1.916 < DWd < 2.084
 Cycle 607 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2012E+03 (-5.7436E+00)
 Reduced CHI**2 = 0.8664     for   34 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1078
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5895E-04      4.23

 The value of the determinant is  7.8299*10.0**(   -14)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   39.592
             Sigmas  :                                       14.571
             Shft/esd:                                         0.00
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.152131  0.140486  0.442733    1.438
             Sigmas  :                                        0.660
             Shft/esd:                                        -0.01
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   39.592
             Sigmas  :                                       14.571
             Shft/esd:                                         0.00
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.180554  0.180554  0.180554   26.239
             Sigmas  :                                        7.531
             Shft/esd:                                         0.00
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  2.048gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.414
             Sigmas  :                                        0.320
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:24 2012 Page  31


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353557   -0.155
             Sigmas  :                            0.000214    0.050
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306765  0.000000  0.250000    0.053
             Sigmas  :        0.000361                        0.031
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.535
             Sigmas  :                                        0.215
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.992
             Sigmas  :                                        0.331
             Shft/esd:                                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.79521E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.59753                                                                                                       
 Sigmas   :   0.151022                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.11721                                                                                                       
 Sigmas   :   0.978146E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.33313                                                                                                       
 Sigmas   :   0.733946                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.45128                                                                                                       
 Sigmas   :   0.218099E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:24 2012 Page  32


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1349                                                                                                       
 Sigmas   :    1.49680                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.35199                                                                                                       
 Sigmas   :   0.211596E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.75021                                                                                                       
 Sigmas   :   0.153803                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.997637  8.997637  8.997637    90.000    90.000    90.000     728.426
 Sigmas   :  0.005472  0.005472  0.005472     0.000     0.000     0.000       1.329
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920952  4.920952  4.920952    90.000    90.000    90.000     119.165
 Sigmas   :  0.000437  0.000437  0.000437     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740848  4.740848 12.951465    90.000    90.000   120.000     252.093
 Sigmas   :  0.000209  0.000209  0.001024     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588118  3.588118  5.172109    90.000    90.000    90.000      66.589
 Sigmas   :  0.000640  0.000640  0.001665     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.01

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.626849E-01  -5.959906E-01   3.016885E-01  -1.188800E-01   8.919297E-02  -2.885701E-02
 Sigmas   :   4.124990E-03   7.786395E-03   6.916451E-03   6.622965E-03   6.361249E-03   5.842913E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.473661E-02  -4.649520E-04   3.811575E-03  -5.805968E-03   8.219222E-03   2.633023E-02
 Sigmas   :   5.279366E-03   5.175836E-03   5.063229E-03   4.868427E-03   4.612665E-03   4.400300E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :          13             14
 Coeff.   :   8.382439E-03  -2.008462E-02
 Sigmas   :   3.454854E-03   2.456160E-03
 Shift/esd:           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.17 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 607:       0.00 Time:    2.17 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:24 2012 Page  33


 Convergence was achieved

----------------------------------------------
     Archiving SOD_50TNS_FL.EXP as SOD_50TNS_FL.O0B
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 16:09:33 2012 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 21:34:33 2011       |
             |----------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The experiment file is: SOD_50TNS_FL.EXP
 The last history record is :
     HSTRY234 EXPGUI 1175 1177 (2 changes) -- 11/12/12 16:09:32                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:33 2012 Page   2


 The atomic and magnetic scattering factors for  7 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344

 Space group  P -4 3 n           
 The lattice is acentric   primitive cubic         Laue symmetry m3m   
  Multiplicity of a general site is  24

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
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 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   039.6   0
 O-2     2 O1         24    1    1.0000   0 0.1521   1 0.1405   2 0.4427   3 1.4   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   039.6   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1806   4 0.1806   5 0.1806   626.2   0

 Space group  F m -3 m           
 The lattice is centric  F-centered cubic         Laue symmetry m3m   
  Multiplicity of a general site is 192
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4)     X      Y     -Z  ( 5)    -Z      X      Y  ( 6)     Y     -Z      X 
 ( 7)    -Z      X     -Y  ( 8)    -Y     -Z      X  ( 9)     Y     -Z     -X 
 (10)    -X      Y     -Z  (11)    -Z     -X      Y  (12)     X     -Y     -Z 
 (13)     Y      X      Z  (14)     Z      Y      X  (15)     X      Z      Y 
 (16)     Y      X     -Z  (17)    -Z      Y      X  (18)     X     -Z      Y 
 (19)    -Z      Y     -X  (20)    -X     -Z      Y  (21)     X     -Z     -Y 
 (22)    -Y      X     -Z  (23)    -Z     -Y      X  (24)     Y     -X     -Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 2.4   7

 Space group  R -3 c H           
 The lattice is centric  R-centered trigonal      Laue symmetry 3barm1
  Multiplicity of a general site is  36
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3536   8-0.2   9
 O       2 O          18 2(100)  1.0000   0 0.3068   A 0.0000   0 0.2500   0 0.1   B

 Space group  P 42/n m c         
 The lattice is centric   primitive tetragonal    Laue symmetry 4/mmm 
  Multiplicity of a general site is  16
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:33 2012 Page   4


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 2.5   C
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 8.0   D
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.997637   8.997637   8.997637   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23522E-02   E   1.23522E-02   F   1.23522E-02  10  -3.00601E-10   0  -3.00601E-10   0  -3.00601E-10   0
 Constr. :          1.000  1          1.000  1          1.000  1          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.920952   4.920952   4.920952   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   4.12954E-02  11   4.12954E-02  12   4.12954E-02  13  -1.00496E-09   0  -1.00496E-09   0  -1.00496E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.740848   4.740848  12.951465   90.0000   90.0000  120.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   5.93235E-02  14   5.93235E-02  15   5.96159E-03  16   5.93235E-02  17  -7.92689E-10   0  -7.92689E-10   0
 Constr. :          1.000  3          1.000  3          1.000  4          1.000  3          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.588118   3.588118   5.172109   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   7.76724E-02  18   7.76724E-02  19   3.73822E-02  1A  -1.89023E-09   0  -1.31133E-09   0  -1.31133E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:    1.0000       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:    1.5975      1B
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    8.3331      1C
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    16.135      1D
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.7502      1E
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.90   0     5.100   0 0.000   0    5

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
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 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  4:
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 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  2 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  3 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  4 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 2.133E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.758E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 6.582E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Diffuse scattering coefficients for powder data:
 No diffuse scattering coefficients for histogram    1

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.86269E+00  1F-0.59599E+00  20 0.30169E+00  21-0.11888E+00  22 0.89193E-01  23-0.28857E-01  24
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.34737E-01  25-0.46495E-03  26 0.38116E-02  27-0.58060E-02  28 0.82192E-02  29 0.26330E-01  2A
 Param.  :         13   pn         14   pn
 Coeff.  : 0.83824E-02  2B-0.20085E-01  2C

 The constraint matrix has     44 terms
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3201.2     0.0502 0.0576 0.0611 0.0664 0.0000 0.0000     0   0.437   0.983
 Powder totals     3729  3201.2     0.0502 0.0576 0.0611 0.0664 0.0000 0.0000     0   0.437

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 608 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2012E+03 (-5.7328E+00)
 Reduced CHI**2 = 0.8666     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1078
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1241E-03      3.91

 The value of the determinant is  2.7081*10.0**(   -13)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.163585  0.138470  0.440713    1.438
             Sigmas  :        0.005142  0.005699  0.003111         
             Shft/esd:            2.23     -0.35     -0.65         
 O1       moved  0.11A     sum(shift/e.s.d)**2 :    5.51

 NA    (  5) Values  : 1.000  0.193615  0.193615  0.193615   26.239
             Sigmas  :        0.015120  0.015120  0.015120         
             Shft/esd:            0.86      0.86      0.86         
 Na1      moved  0.20A     sum(shift/e.s.d)**2 :    2.24

 Maximum atom shift:   0.20
 Atomic parameter sum(shift/error)**2 for phase 1 :      7.75
 Calculated unit cell formula weight:   898.304, density:  2.048gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.472
             Sigmas  :                                        0.321
             Shft/esd:                                         0.18
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.03
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353485   -0.161
             Sigmas  :                            0.000215    0.050
             Shft/esd:                               -0.33    -0.13
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:35 2012 Page  10

 O     (  2) Values  : 1.000  0.306650  0.000000  0.250000    0.046
             Sigmas  :        0.000364                        0.031
             Shft/esd:           -0.32                        -0.22
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.27
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.548
             Sigmas  :                                        0.218
             Shft/esd:                                         0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.956
             Sigmas  :                                        0.331
             Shft/esd:                                        -0.11
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.80291E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.60402                                                                                                       
 Sigmas   :   0.121558                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.11882                                                                                                       
 Sigmas   :   0.793487E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.21591                                                                                                       
 Sigmas   :   0.519378                                                                                                       
 Shift/esd:      -0.23                                                                                                       
 Wt. Frac.:    0.44925                                                                                                       
 Sigmas   :   0.156412E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    15.9642                                                                                                       
 Sigmas   :    1.07505                                                                                                       
 Shift/esd:      -0.16                                                                                                       
 Wt. Frac.:    0.35164                                                                                                       
 Sigmas   :   0.153531E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.08

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.77563                                                                                                       
 Sigmas   :   0.108309                                                                                                       
 Shift/esd:       0.23                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.06
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:35 2012 Page  11


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.996226  8.996226  8.996226    90.000    90.000    90.000     728.083
 Sigmas   :  0.005493  0.005493  0.005493     0.000     0.000     0.000       1.334
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920959  4.920959  4.920959    90.000    90.000    90.000     119.165
 Sigmas   :  0.000436  0.000436  0.000436     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740887  4.740887 12.951131    90.000    90.000   120.000     252.091
 Sigmas   :  0.000209  0.000209  0.001027     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588072  3.588072  5.172484    90.000    90.000    90.000      66.592
 Sigmas   :  0.000643  0.000643  0.001668     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.86

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.569965E-01  -6.031690E-01   2.933214E-01  -1.233989E-01   8.669475E-02  -2.995683E-02
 Sigmas   :   4.337926E-03   7.761585E-03   7.113373E-03   6.701614E-03   6.227738E-03   5.762753E-03
 Shift/esd:          -1.31          -0.92          -1.18          -0.67          -0.40          -0.19
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.228067E-02  -2.441400E-03   3.885554E-03  -6.146816E-03   8.689721E-03   2.974122E-02
 Sigmas   :   5.297963E-03   5.171970E-03   4.983787E-03   4.774603E-03   4.501597E-03   4.468129E-03
 Shift/esd:          -0.46          -0.38           0.01          -0.07           0.10           0.76
 Param.   :          13             14
 Coeff.   :   1.224691E-02  -2.110845E-02
 Sigmas   :   3.534655E-03   2.487755E-03
 Shift/esd:           1.09          -0.41
 Background coef. sum(shift/error)**2 :      6.94

 CPU times for matrix build     2.19 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 608:      34.42 Time:    2.19 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:35 2012 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3181.2     0.0500 0.0574 0.0608 0.0659 0.0000 0.0000     0   0.439   0.982
 Powder totals     3729  3181.2     0.0500 0.0574 0.0608 0.0659 0.0000 0.0000     0   0.439

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 609 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1812E+03 (-5.9659E+00)
 Reduced CHI**2 = 0.8612     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1111
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1552E-03      3.81

 The value of the determinant is  2.0559*10.0**(   -13)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.167813  0.136130  0.439783    1.438
             Sigmas  :        0.003899  0.004266  0.003417         
             Shft/esd:            1.08     -0.55     -0.27         
 O1       moved  0.04A     sum(shift/e.s.d)**2 :    1.55

 NA    (  5) Values  : 1.000  0.183880  0.183880  0.183880   26.239
             Sigmas  :        0.019420  0.019420  0.019420         
             Shft/esd:           -0.50     -0.50     -0.50         
 Na1      moved  0.15A     sum(shift/e.s.d)**2 :    0.75

 Maximum atom shift:   0.15
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.30
 Calculated unit cell formula weight:   898.304, density:  2.049gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.502
             Sigmas  :                                        0.319
             Shft/esd:                                         0.09
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353424   -0.163
             Sigmas  :                            0.000214    0.049
             Shft/esd:                               -0.29    -0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:37 2012 Page  13

 O     (  2) Values  : 1.000  0.306602  0.000000  0.250000    0.044
             Sigmas  :        0.000358                        0.031
             Shft/esd:           -0.13                        -0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.11
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.590
             Sigmas  :                                        0.221
             Shft/esd:                                         0.19
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.889
             Sigmas  :                                        0.329
             Shft/esd:                                        -0.20
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.08
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.87572E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.45263                                                                                                       
 Sigmas   :   0.108837                                                                                                       
 Shift/esd:      -1.39                                                                                                       
 Wt. Frac.:    0.11737                                                                                                       
 Sigmas   :   0.776156E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.48046                                                                                                       
 Sigmas   :   0.452111                                                                                                       
 Shift/esd:      -1.63                                                                                                       
 Wt. Frac.:    0.44612                                                                                                       
 Sigmas   :   0.149343E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.5246                                                                                                       
 Sigmas   :   0.947998                                                                                                       
 Shift/esd:      -1.52                                                                                                       
 Wt. Frac.:    0.34894                                                                                                       
 Sigmas   :   0.148277E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      6.89

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93587                                                                                                       
 Sigmas   :   0.968470E-01                                                                                                   
 Shift/esd:       1.65                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.74
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:37 2012 Page  14


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.995358  8.995358  8.995358    90.000    90.000    90.000     727.873
 Sigmas   :  0.005628  0.005628  0.005628     0.000     0.000     0.000       1.366
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920959  4.920959  4.920959    90.000    90.000    90.000     119.165
 Sigmas   :  0.000430  0.000430  0.000430     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740908  4.740908 12.950881    90.000    90.000   120.000     252.089
 Sigmas   :  0.000208  0.000208  0.001025     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588072  3.588072  5.172678    90.000    90.000    90.000      66.594
 Sigmas   :  0.000644  0.000644  0.001654     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.70

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.528888E-01  -6.097111E-01   2.894933E-01  -1.274590E-01   8.426822E-02  -3.139924E-02
 Sigmas   :   4.310470E-03   7.777455E-03   7.081824E-03   6.699292E-03   6.213368E-03   5.759710E-03
 Shift/esd:          -0.95          -0.84          -0.54          -0.61          -0.39          -0.25
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.085098E-02  -4.431357E-03   2.916031E-03  -5.863475E-03   9.327971E-03   3.025636E-02
 Sigmas   :   5.286639E-03   5.163512E-03   4.972179E-03   4.775457E-03   4.503323E-03   4.491341E-03
 Shift/esd:          -0.27          -0.39          -0.19           0.06           0.14           0.11
 Param.   :          13             14
 Coeff.   :   1.285360E-02  -2.141943E-02
 Sigmas   :   3.614293E-03   2.476612E-03
 Shift/esd:           0.17          -0.13
 Background coef. sum(shift/error)**2 :      2.83

 CPU times for matrix build     2.13 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 609:      20.86 Time:    2.13 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:37 2012 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3172.5     0.0500 0.0573 0.0609 0.0659 0.0000 0.0000     0   0.440   0.982
 Powder totals     3729  3172.5     0.0500 0.0573 0.0609 0.0659 0.0000 0.0000     0   0.440

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 610 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1725E+03 (-6.0670E+00)
 Reduced CHI**2 = 0.8588     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1136
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1737E-03      3.76

 The value of the determinant is  2.4539*10.0**(   -13)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.172977  0.137707  0.438157    1.438
             Sigmas  :        0.003676  0.003899  0.003175         
             Shft/esd:            1.40      0.40     -0.51         
 O1       moved  0.05A     sum(shift/e.s.d)**2 :    2.40

 NA    (  5) Values  : 1.000  0.192041  0.192041  0.192041   26.239
             Sigmas  :        0.014642  0.014642  0.014642         
             Shft/esd:            0.56      0.56      0.56         
 Na1      moved  0.13A     sum(shift/e.s.d)**2 :    0.93

 Maximum atom shift:   0.13
 Atomic parameter sum(shift/error)**2 for phase 1 :      3.33
 Calculated unit cell formula weight:   898.304, density:  2.049gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.541
             Sigmas  :                                        0.326
             Shft/esd:                                         0.12
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353363   -0.165
             Sigmas  :                            0.000216    0.049
             Shft/esd:                               -0.28    -0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:39 2012 Page  16

 O     (  2) Values  : 1.000  0.306541  0.000000  0.250000    0.041
             Sigmas  :        0.000358                        0.031
             Shft/esd:           -0.17                        -0.10
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.12
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.616
             Sigmas  :                                        0.224
             Shft/esd:                                         0.11
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.829
             Sigmas  :                                        0.330
             Shft/esd:                                        -0.18
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.05
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.86601E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.49041                                                                                                       
 Sigmas   :   0.964890E-01                                                                                                   
 Shift/esd:       0.39                                                                                                       
 Wt. Frac.:    0.11908                                                                                                       
 Sigmas   :   0.679145E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.55723                                                                                                       
 Sigmas   :   0.387465                                                                                                       
 Shift/esd:       0.20                                                                                                       
 Wt. Frac.:    0.44571                                                                                                       
 Sigmas   :   0.126666E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.6734                                                                                                       
 Sigmas   :   0.825289                                                                                                       
 Shift/esd:       0.18                                                                                                       
 Wt. Frac.:    0.34861                                                                                                       
 Sigmas   :   0.127719E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.23

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.93134                                                                                                       
 Sigmas   :   0.996423E-01                                                                                                   
 Shift/esd:      -0.05                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:39 2012 Page  17


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.994260  8.994260  8.994260    90.000    90.000    90.000     727.606
 Sigmas   :  0.005285  0.005285  0.005285     0.000     0.000     0.000       1.283
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920964  4.920964  4.920964    90.000    90.000    90.000     119.166
 Sigmas   :  0.000436  0.000436  0.000436     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740951  4.740951 12.950537    90.000    90.000   120.000     252.086
 Sigmas   :  0.000209  0.000209  0.001030     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587960  3.587960  5.172979    90.000    90.000    90.000      66.594
 Sigmas   :  0.000645  0.000645  0.001661     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.84

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.519331E-01  -6.108592E-01   2.877108E-01  -1.282542E-01   8.408139E-02  -3.118988E-02
 Sigmas   :   4.345054E-03   7.838758E-03   7.096627E-03   6.733092E-03   6.218662E-03   5.763401E-03
 Shift/esd:          -0.22          -0.15          -0.25          -0.12          -0.03           0.04
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.064593E-02  -4.318802E-03   3.285816E-03  -6.046996E-03   9.652164E-03   3.181499E-02
 Sigmas   :   5.283025E-03   5.160260E-03   4.969367E-03   4.774743E-03   4.512090E-03   4.491046E-03
 Shift/esd:          -0.04           0.02           0.07          -0.04           0.07           0.35
 Param.   :          13             14
 Coeff.   :   1.424412E-02  -2.151786E-02
 Sigmas   :   3.583349E-03   2.446552E-03
 Shift/esd:           0.39          -0.04
 Background coef. sum(shift/error)**2 :      0.44

 CPU times for matrix build     2.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 610:      13.26 Time:    2.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:39 2012 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3160.8     0.0499 0.0572 0.0607 0.0654 0.0000 0.0000     0   0.442   0.982
 Powder totals     3729  3160.8     0.0499 0.0572 0.0607 0.0654 0.0000 0.0000     0   0.442

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 611 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1608E+03 (-6.2028E+00)
 Reduced CHI**2 = 0.8557     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1146
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1790E-03      3.75

 The value of the determinant is  2.6365*10.0**(   -13)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.173071  0.133900  0.440277    1.438
             Sigmas  :        0.003149  0.003227  0.003284         
             Shft/esd:            0.03     -1.18      0.65         
 O1       moved  0.04A     sum(shift/e.s.d)**2 :    1.81

 NA    (  5) Values  : 1.000  0.184597  0.184597  0.184597   26.239
             Sigmas  :        0.017868  0.017868  0.017868         
             Shft/esd:           -0.42     -0.42     -0.42         
 Na1      moved  0.12A     sum(shift/e.s.d)**2 :    0.52

 Maximum atom shift:   0.12
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.33
 Calculated unit cell formula weight:   898.304, density:  2.050gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.550
             Sigmas  :                                        0.321
             Shft/esd:                                         0.03
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353327   -0.166
             Sigmas  :                            0.000214    0.049
             Shft/esd:                               -0.17    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:41 2012 Page  19

 O     (  2) Values  : 1.000  0.306514  0.000000  0.250000    0.042
             Sigmas  :        0.000353                        0.030
             Shft/esd:           -0.08                         0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.04
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.600
             Sigmas  :                                        0.225
             Shft/esd:                                        -0.07
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.789
             Sigmas  :                                        0.327
             Shft/esd:                                        -0.12
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.87973E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.44869                                                                                                       
 Sigmas   :   0.950900E-01                                                                                                   
 Shift/esd:      -0.44                                                                                                       
 Wt. Frac.:    0.11759                                                                                                       
 Sigmas   :   0.681059E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.44931                                                                                                       
 Sigmas   :   0.384009                                                                                                       
 Shift/esd:      -0.28                                                                                                       
 Wt. Frac.:    0.44630                                                                                                       
 Sigmas   :   0.127388E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.4252                                                                                                       
 Sigmas   :   0.817228                                                                                                       
 Shift/esd:      -0.30                                                                                                       
 Wt. Frac.:    0.34814                                                                                                       
 Sigmas   :   0.128567E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.36

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.95957                                                                                                       
 Sigmas   :   0.972979E-01                                                                                                   
 Shift/esd:       0.29                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.08
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:41 2012 Page  20


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.993394  8.993394  8.993394    90.000    90.000    90.000     727.396
 Sigmas   :  0.005351  0.005351  0.005351     0.000     0.000     0.000       1.298
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920950  4.920950  4.920950    90.000    90.000    90.000     119.164
 Sigmas   :  0.000427  0.000427  0.000427     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740952  4.740952 12.950465    90.000    90.000   120.000     252.085
 Sigmas   :  0.000207  0.000207  0.001018     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587987  3.587987  5.173078    90.000    90.000    90.000      66.596
 Sigmas   :  0.000642  0.000642  0.001640     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.38

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.495472E-01  -6.157156E-01   2.843135E-01  -1.316061E-01   8.242877E-02  -3.233313E-02
 Sigmas   :   4.327977E-03   7.839873E-03   7.087501E-03   6.723749E-03   6.215632E-03   5.761943E-03
 Shift/esd:          -0.55          -0.62          -0.48          -0.50          -0.27          -0.20
 Param.   :           7              8              9             10             11             12
 Coeff.   :   2.944342E-02  -5.658337E-03   3.843217E-03  -3.998291E-03   1.057093E-02   3.203151E-02
 Sigmas   :   5.280247E-03   5.156846E-03   4.961921E-03   4.760543E-03   4.514767E-03   4.509355E-03
 Shift/esd:          -0.23          -0.26           0.11           0.43           0.20           0.05
 Param.   :          13             14
 Coeff.   :   1.536805E-02  -2.065580E-02
 Sigmas   :   3.619043E-03   2.428856E-03
 Shift/esd:           0.31           0.35
 Background coef. sum(shift/error)**2 :      1.86

 CPU times for matrix build     2.13 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 611:      10.62 Time:    2.13 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:41 2012 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3156.7     0.0498 0.0572 0.0607 0.0655 0.0000 0.0000     0   0.443   0.982
 Powder totals     3729  3156.7     0.0498 0.0572 0.0607 0.0655 0.0000 0.0000     0   0.443

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 612 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1567E+03 (-6.2507E+00)
 Reduced CHI**2 = 0.8546     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1160
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1806E-03      3.74

 The value of the determinant is  2.2944*10.0**(   -13)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.179178  0.138537  0.436716    1.438
             Sigmas  :        0.003539  0.003644  0.003324         
             Shft/esd:            1.73      1.27     -1.07         
 O1       moved  0.08A     sum(shift/e.s.d)**2 :    5.74

 NA    (  5) Values  : 1.000  0.195769  0.195769  0.195769   26.239
             Sigmas  :        0.014858  0.014858  0.014858         
             Shft/esd:            0.75      0.75      0.75         
 Na1      moved  0.17A     sum(shift/e.s.d)**2 :    1.70

 Maximum atom shift:   0.17
 Atomic parameter sum(shift/error)**2 for phase 1 :      7.44
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.567
             Sigmas  :                                        0.326
             Shft/esd:                                         0.05
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353284   -0.164
             Sigmas  :                            0.000215    0.049
             Shft/esd:                               -0.20     0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:44 2012 Page  22

 O     (  2) Values  : 1.000  0.306486  0.000000  0.250000    0.038
             Sigmas  :        0.000353                        0.030
             Shft/esd:           -0.08                        -0.13
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.06
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.639
             Sigmas  :                                        0.223
             Shft/esd:                                         0.18
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.734
             Sigmas  :                                        0.326
             Shft/esd:                                        -0.17
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.87261E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.49164                                                                                                       
 Sigmas   :   0.937816E-01                                                                                                   
 Shift/esd:       0.46                                                                                                       
 Wt. Frac.:    0.12009                                                                                                       
 Sigmas   :   0.664355E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.48794                                                                                                       
 Sigmas   :   0.374374                                                                                                       
 Shift/esd:       0.10                                                                                                       
 Wt. Frac.:    0.44498                                                                                                       
 Sigmas   :   0.123479E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.5232                                                                                                       
 Sigmas   :   0.799432                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.34767                                                                                                       
 Sigmas   :   0.124839E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.24

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.94780                                                                                                       
 Sigmas   :   0.979170E-01                                                                                                   
 Shift/esd:      -0.12                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:44 2012 Page  23


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.992670  8.992670  8.992670    90.000    90.000    90.000     727.220
 Sigmas   :  0.005314  0.005314  0.005314     0.000     0.000     0.000       1.289
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920961  4.920961  4.920961    90.000    90.000    90.000     119.165
 Sigmas   :  0.000433  0.000433  0.000433     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740999  4.740999 12.950126    90.000    90.000   120.000     252.083
 Sigmas   :  0.000206  0.000206  0.001018     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587851  3.587851  5.173300    90.000    90.000    90.000      66.594
 Sigmas   :  0.000637  0.000637  0.001638     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.74

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.506280E-01  -6.130224E-01   2.856290E-01  -1.296037E-01   8.333908E-02  -3.147832E-02
 Sigmas   :   4.365968E-03   7.912165E-03   7.130865E-03   6.773765E-03   6.231096E-03   5.776166E-03
 Shift/esd:           0.25           0.34           0.18           0.30           0.15           0.15
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.022422E-02  -4.681981E-03   3.127629E-03  -6.190867E-03   1.025774E-02   3.285925E-02
 Sigmas   :   5.288403E-03   5.158956E-03   4.967773E-03   4.778087E-03   4.529072E-03   4.518281E-03
 Shift/esd:           0.15           0.19          -0.14          -0.46          -0.07           0.18
 Param.   :          13             14
 Coeff.   :   1.468449E-02  -2.196532E-02
 Sigmas   :   3.609189E-03   2.432213E-03
 Shift/esd:          -0.19          -0.54
 Background coef. sum(shift/error)**2 :      0.99

 CPU times for matrix build     2.11 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 612:      27.98 Time:    2.13 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:44 2012 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3157.7     0.0498 0.0571 0.0606 0.0651 0.0000 0.0000     0   0.443   0.982
 Powder totals     3729  3157.7     0.0498 0.0571 0.0606 0.0651 0.0000 0.0000     0   0.443

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 613 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1577E+03 (-6.2399E+00)
 Reduced CHI**2 = 0.8548     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1153
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1775E-03      3.75

 The value of the determinant is  2.5488*10.0**(   -13)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.175315  0.132122  0.442345    1.438
             Sigmas  :        0.003002  0.002821  0.003624         
             Shft/esd:           -1.29     -2.27      1.55         
 O1       moved  0.08A     sum(shift/e.s.d)**2 :    9.24

 NA    (  5) Values  : 1.000  0.185355  0.185355  0.185355   26.239
             Sigmas  :        0.019754  0.019754  0.019754         
             Shft/esd:           -0.53     -0.53     -0.53         
 Na1      moved  0.16A     sum(shift/e.s.d)**2 :    0.83

 Maximum atom shift:   0.16
 Atomic parameter sum(shift/error)**2 for phase 1 :     10.07
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.581
             Sigmas  :                                        0.320
             Shft/esd:                                         0.04
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353272   -0.165
             Sigmas  :                            0.000214    0.049
             Shft/esd:                               -0.06    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:46 2012 Page  25

 O     (  2) Values  : 1.000  0.306459  0.000000  0.250000    0.041
             Sigmas  :        0.000352                        0.030
             Shft/esd:           -0.08                         0.11
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.560
             Sigmas  :                                        0.228
             Shft/esd:                                        -0.35
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.747
             Sigmas  :                                        0.327
             Shft/esd:                                         0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.12
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.85428E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.49622                                                                                                       
 Sigmas   :   0.943622E-01                                                                                                   
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.11793                                                                                                       
 Sigmas   :   0.656034E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.69945                                                                                                       
 Sigmas   :   0.382288                                                                                                       
 Shift/esd:       0.55                                                                                                       
 Wt. Frac.:    0.44794                                                                                                       
 Sigmas   :   0.122783E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.8791                                                                                                       
 Sigmas   :   0.814039                                                                                                       
 Shift/esd:       0.44                                                                                                       
 Wt. Frac.:    0.34870                                                                                                       
 Sigmas   :   0.124252E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.50

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.89475                                                                                                       
 Sigmas   :   0.985343E-01                                                                                                   
 Shift/esd:      -0.54                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.29
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:46 2012 Page  26


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.992347  8.992347  8.992347    90.000    90.000    90.000     727.142
 Sigmas   :  0.005408  0.005408  0.005408     0.000     0.000     0.000       1.312
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920936  4.920936  4.920936    90.000    90.000    90.000     119.163
 Sigmas   :  0.000424  0.000424  0.000424     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740970  4.740970 12.950276    90.000    90.000   120.000     252.083
 Sigmas   :  0.000207  0.000207  0.001017     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587981  3.587981  5.173231    90.000    90.000    90.000      66.598
 Sigmas   :  0.000642  0.000642  0.001633     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.75

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.482885E-01  -6.190814E-01   2.811653E-01  -1.337567E-01   8.189858E-02  -3.281065E-02
 Sigmas   :   4.337768E-03   7.879343E-03   7.101094E-03   6.748589E-03   6.234948E-03   5.775336E-03
 Shift/esd:          -0.54          -0.77          -0.63          -0.62          -0.23          -0.23
 Param.   :           7              8              9             10             11             12
 Coeff.   :   2.842232E-02  -6.486291E-03   4.917256E-03  -2.336251E-03   1.114704E-02   3.264091E-02
 Sigmas   :   5.288904E-03   5.160642E-03   4.960558E-03   4.762939E-03   4.535981E-03   4.536565E-03
 Shift/esd:          -0.34          -0.35           0.36           0.81           0.20          -0.05
 Param.   :          13             14
 Coeff.   :   1.689994E-02  -1.994037E-02
 Sigmas   :   3.636230E-03   2.410416E-03
 Shift/esd:           0.61           0.84
 Background coef. sum(shift/error)**2 :      3.90

 CPU times for matrix build     2.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 613:      43.71 Time:    2.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:46 2012 Page  27


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3157.7     0.0499 0.0571 0.0608 0.0657 0.0000 0.0000     0   0.442   0.982
 Powder totals     3729  3157.7     0.0499 0.0571 0.0608 0.0657 0.0000 0.0000     0   0.442

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 614 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1577E+03 (-6.2394E+00)
 Reduced CHI**2 = 0.8548     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1171
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1738E-03      3.76

 The value of the determinant is  1.9896*10.0**(   -13)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.184686  0.141510  0.434915    1.438
             Sigmas  :        0.003691  0.003816  0.003566         
             Shft/esd:            2.54      2.46     -2.08         
 O1       moved  0.14A     sum(shift/e.s.d)**2 :   16.84

 NA    (  5) Values  : 1.000  0.202569  0.202569  0.202569   26.239
             Sigmas  :        0.016025  0.016025  0.016025         
             Shft/esd:            1.07      1.07      1.07         
 Na1      moved  0.27A     sum(shift/e.s.d)**2 :    3.46

 Maximum atom shift:   0.27
 Atomic parameter sum(shift/error)**2 for phase 1 :     20.30
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.585
             Sigmas  :                                        0.330
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353238   -0.162
             Sigmas  :                            0.000215    0.049
             Shft/esd:                               -0.16     0.06
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:48 2012 Page  28

 O     (  2) Values  : 1.000  0.306439  0.000000  0.250000    0.036
             Sigmas  :        0.000352                        0.030
             Shft/esd:           -0.06                        -0.18
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.06
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.637
             Sigmas  :                                        0.222
             Shft/esd:                                         0.35
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.686
             Sigmas  :                                        0.325
             Shft/esd:                                        -0.19
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.16
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.86296E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.53006                                                                                                       
 Sigmas   :   0.984452E-01                                                                                                   
 Shift/esd:       0.34                                                                                                       
 Wt. Frac.:    0.12182                                                                                                       
 Sigmas   :   0.688328E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.56392                                                                                                       
 Sigmas   :   0.394376                                                                                                       
 Shift/esd:      -0.34                                                                                                       
 Wt. Frac.:    0.44453                                                                                                       
 Sigmas   :   0.128743E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.6722                                                                                                       
 Sigmas   :   0.838169                                                                                                       
 Shift/esd:      -0.25                                                                                                       
 Wt. Frac.:    0.34735                                                                                                       
 Sigmas   :   0.129504E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.30

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.92634                                                                                                       
 Sigmas   :   0.965756E-01                                                                                                   
 Shift/esd:       0.33                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.11
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:48 2012 Page  29


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.991803  8.991803  8.991803    90.000    90.000    90.000     727.010
 Sigmas   :  0.005511  0.005511  0.005511     0.000     0.000     0.000       1.337
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920961  4.920961  4.920961    90.000    90.000    90.000     119.165
 Sigmas   :  0.000435  0.000435  0.000435     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741033  4.741033 12.949830    90.000    90.000   120.000     252.081
 Sigmas   :  0.000207  0.000207  0.001019     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587787  3.587787  5.173458    90.000    90.000    90.000      66.594
 Sigmas   :  0.000635  0.000635  0.001634     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.88

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.512393E-01  -6.120386E-01   2.862417E-01  -1.287460E-01   8.388617E-02  -3.101325E-02
 Sigmas   :   4.398464E-03   7.997564E-03   7.189166E-03   6.827187E-03   6.258733E-03   5.800980E-03
 Shift/esd:           0.67           0.88           0.71           0.73           0.32           0.31
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.062549E-02  -4.512115E-03   2.628723E-03  -7.074427E-03   1.042119E-02   3.315868E-02
 Sigmas   :   5.307722E-03   5.169821E-03   4.977384E-03   4.792735E-03   4.551602E-03   4.547572E-03
 Shift/esd:           0.42           0.38          -0.46          -0.99          -0.16           0.11
 Param.   :          13             14
 Coeff.   :   1.420784E-02  -2.278082E-02
 Sigmas   :   3.636558E-03   2.436700E-03
 Shift/esd:          -0.74          -1.17
 Background coef. sum(shift/error)**2 :      5.91

 CPU times for matrix build     2.13 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 614:      80.82 Time:    2.13 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:48 2012 Page  30


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3174.3     0.0500 0.0571 0.0606 0.0649 0.0000 0.0000     0   0.441   0.982
 Powder totals     3729  3174.3     0.0500 0.0571 0.0606 0.0649 0.0000 0.0000     0   0.441

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 615 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1743E+03 (-6.0457E+00)
 Reduced CHI**2 = 0.8593     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1159
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1639E-03      3.79

 The value of the determinant is  2.4482*10.0**(   -13)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.175443  0.131779  0.446521    1.438
             Sigmas  :        0.003019  0.002527  0.004147         
             Shft/esd:           -3.06     -3.85      2.80         
 O1       moved  0.16A     sum(shift/e.s.d)**2 :   32.04

 NA    (  5) Values  : 1.000  0.197987  0.197987  0.197987   26.239
             Sigmas  :        0.021006  0.021006  0.021006         
             Shft/esd:           -0.22     -0.22     -0.22         
 Na1      moved  0.07A     sum(shift/e.s.d)**2 :    0.14

 Maximum atom shift:   0.16
 Atomic parameter sum(shift/error)**2 for phase 1 :     32.19
 Calculated unit cell formula weight:   898.304, density:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.641
             Sigmas  :                                        0.319
             Shft/esd:                                         0.18
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.03
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353255   -0.160
             Sigmas  :                            0.000215    0.049
             Shft/esd:                                0.08     0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:50 2012 Page  31

 O     (  2) Values  : 1.000  0.306384  0.000000  0.250000    0.040
             Sigmas  :        0.000354                        0.030
             Shft/esd:           -0.16                         0.13
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.05
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.471
             Sigmas  :                                        0.229
             Shft/esd:                                        -0.72
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.52

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.793
             Sigmas  :                                        0.328
             Shft/esd:                                         0.33
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.63
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.79457E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.63143                                                                                                       
 Sigmas   :   0.988339E-01                                                                                                   
 Shift/esd:       1.03                                                                                                       
 Wt. Frac.:    0.11960                                                                                                       
 Sigmas   :   0.637887E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.31963                                                                                                       
 Sigmas   :   0.402982                                                                                                       
 Shift/esd:       1.88                                                                                                       
 Wt. Frac.:    0.45019                                                                                                       
 Sigmas   :   0.119892E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.0914                                                                                                       
 Sigmas   :   0.856084                                                                                                       
 Shift/esd:       1.66                                                                                                       
 Wt. Frac.:    0.35075                                                                                                       
 Sigmas   :   0.121154E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      7.32

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.73840                                                                                                       
 Sigmas   :   0.101696                                                                                                       
 Shift/esd:      -1.85                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      3.42
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:50 2012 Page  32


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.993038  8.993038  8.993038    90.000    90.000    90.000     727.310
 Sigmas   :  0.005598  0.005598  0.005598     0.000     0.000     0.000       1.358
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920933  4.920933  4.920933    90.000    90.000    90.000     119.163
 Sigmas   :  0.000420  0.000420  0.000420     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740977  4.740977 12.950189    90.000    90.000   120.000     252.082
 Sigmas   :  0.000208  0.000208  0.001019     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588022  3.588022  5.173167    90.000    90.000    90.000      66.599
 Sigmas   :  0.000639  0.000639  0.001629     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.22

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.493281E-01  -6.188282E-01   2.807425E-01  -1.331524E-01   8.347750E-02  -3.217914E-02
 Sigmas   :   4.353282E-03   7.910942E-03   7.124910E-03   6.785623E-03   6.270590E-03   5.795044E-03
 Shift/esd:          -0.44          -0.86          -0.77          -0.65          -0.07          -0.20
 Param.   :           7              8              9             10             11             12
 Coeff.   :   2.815142E-02  -6.798116E-03   5.972896E-03  -1.819162E-03   1.035338E-02   3.240033E-02
 Sigmas   :   5.304545E-03   5.168695E-03   4.963569E-03   4.779392E-03   4.563398E-03   4.561024E-03
 Shift/esd:          -0.47          -0.44           0.67           1.10          -0.01          -0.17
 Param.   :          13             14
 Coeff.   :   1.842873E-02  -1.916874E-02
 Sigmas   :   3.624546E-03   2.385718E-03
 Shift/esd:           1.16           1.51
 Background coef. sum(shift/error)**2 :      7.74

 CPU times for matrix build     2.16 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 615:     151.35 Time:    2.16 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:50 2012 Page  33


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3179.4     0.0500 0.0574 0.0613 0.0666 0.0000 0.0000     0   0.439   0.982
 Powder totals     3729  3179.4     0.0500 0.0574 0.0613 0.0666 0.0000 0.0000     0   0.439

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 616 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1794E+03 (-5.9865E+00)
 Reduced CHI**2 = 0.8607     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1174
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1634E-03      3.79

 The value of the determinant is  1.1887*10.0**(   -13)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.187181  0.144186  0.432845    1.438
             Sigmas  :        0.003781  0.004046  0.004415         
             Shft/esd:            3.10      3.07     -3.10         
 O1       moved  0.20A     sum(shift/e.s.d)**2 :   28.64

 NA    (  5) Values  : 1.000  0.184776  0.184776  0.184776   26.239
             Sigmas  :        0.023324  0.023324  0.023324         
             Shft/esd:           -0.57     -0.57     -0.57         
 Na1      moved  0.21A     sum(shift/e.s.d)**2 :    0.96

 Maximum atom shift:   0.21
 Atomic parameter sum(shift/error)**2 for phase 1 :     29.60
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.596
             Sigmas  :                                        0.336
             Shft/esd:                                        -0.13
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353258   -0.160
             Sigmas  :                            0.000218    0.050
             Shft/esd:                                0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:52 2012 Page  34

 O     (  2) Values  : 1.000  0.306365  0.000000  0.250000    0.037
             Sigmas  :        0.000356                        0.031
             Shft/esd:           -0.05                        -0.09
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.621
             Sigmas  :                                        0.221
             Shft/esd:                                         0.68
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.46

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.732
             Sigmas  :                                        0.328
             Shft/esd:                                        -0.19
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.49
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.85179E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.53753                                                                                                       
 Sigmas   :   0.109254                                                                                                       
 Shift/esd:      -0.86                                                                                                       
 Wt. Frac.:    0.12083                                                                                                       
 Sigmas   :   0.754863E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.67072                                                                                                       
 Sigmas   :   0.446423                                                                                                       
 Shift/esd:      -1.45                                                                                                       
 Wt. Frac.:    0.44497                                                                                                       
 Sigmas   :   0.143733E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.9359                                                                                                       
 Sigmas   :   0.948152                                                                                                       
 Shift/esd:      -1.22                                                                                                       
 Wt. Frac.:    0.34902                                                                                                       
 Sigmas   :   0.144232E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      4.34

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.89043                                                                                                       
 Sigmas   :   0.926237E-01                                                                                                   
 Shift/esd:       1.64                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.69
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:52 2012 Page  35


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.992608  8.992608  8.992608    90.000    90.000    90.000     727.205
 Sigmas   :  0.006015  0.006015  0.006015     0.000     0.000     0.000       1.459
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920979  4.920979  4.920979    90.000    90.000    90.000     119.167
 Sigmas   :  0.000439  0.000439  0.000439     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741045  4.741045 12.949727    90.000    90.000   120.000     252.081
 Sigmas   :  0.000210  0.000210  0.001031     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587871  3.587871  5.173363    90.000    90.000    90.000      66.596
 Sigmas   :  0.000639  0.000639  0.001645     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.74

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.520586E-01  -6.113267E-01   2.882078E-01  -1.273111E-01   8.427501E-02  -3.189749E-02
 Sigmas   :   4.407059E-03   8.043898E-03   7.261530E-03   6.876541E-03   6.296679E-03   5.833223E-03
 Shift/esd:           0.62           0.93           1.03           0.85           0.13           0.05
 Param.   :           7              8              9             10             11             12
 Coeff.   :   2.993845E-02  -5.423406E-03   1.706290E-03  -7.796769E-03   1.033452E-02   3.130150E-02
 Sigmas   :   5.337530E-03   5.182853E-03   4.986122E-03   4.809373E-03   4.574537E-03   4.596029E-03
 Shift/esd:           0.33           0.27          -0.86          -1.24           0.00          -0.24
 Param.   :          13             14
 Coeff.   :   1.118475E-02  -2.506787E-02
 Sigmas   :   3.719338E-03   2.470111E-03
 Shift/esd:          -1.95          -2.39
 Background coef. sum(shift/error)**2 :     15.06

 CPU times for matrix build     2.13 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 616:     141.58 Time:    2.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:52 2012 Page  36


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3202.4     0.0502 0.0572 0.0608 0.0651 0.0000 0.0000     0   0.436   0.982
 Powder totals     3729  3202.4     0.0502 0.0572 0.0608 0.0651 0.0000 0.0000     0   0.436

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 617 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2024E+03 (-5.7199E+00)
 Reduced CHI**2 = 0.8669     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2156 R(F**2) =  0.1185
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1477E-03      3.83

 The value of the determinant is  4.1082*10.0**(   -13)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.174376  0.131823  0.446551    1.438
             Sigmas  :        0.003142  0.002479  0.003696         
             Shft/esd:           -4.08     -4.99      3.71         
 O1       moved  0.20A     sum(shift/e.s.d)**2 :   55.25

 NA    (  5) Values  : 1.000  0.174191  0.174191  0.174191   26.239
             Sigmas  :        0.015448  0.015448  0.015448         
             Shft/esd:           -0.69     -0.69     -0.69         
 Na1      moved  0.16A     sum(shift/e.s.d)**2 :    1.41

 Maximum atom shift:   0.20
 Atomic parameter sum(shift/error)**2 for phase 1 :     56.66
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.688
             Sigmas  :                                        0.326
             Shft/esd:                                         0.28
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.08
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353288   -0.154
             Sigmas  :                            0.000217    0.050
             Shft/esd:                                0.14     0.11
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:54 2012 Page  37

 O     (  2) Values  : 1.000  0.306331  0.000000  0.250000    0.039
             Sigmas  :        0.000356                        0.031
             Shft/esd:           -0.10                         0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.05
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.456
             Sigmas  :                                        0.226
             Shft/esd:                                        -0.73
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.53

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.901
             Sigmas  :                                        0.332
             Shft/esd:                                         0.51
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.26

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.79
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.76548E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.69026                                                                                                       
 Sigmas   :   0.104688                                                                                                       
 Shift/esd:       1.46                                                                                                       
 Wt. Frac.:    0.11938                                                                                                       
 Sigmas   :   0.651099E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.64172                                                                                                       
 Sigmas   :   0.435650                                                                                                       
 Shift/esd:       2.23                                                                                                       
 Wt. Frac.:    0.45050                                                                                                       
 Sigmas   :   0.124796E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.8371                                                                                                       
 Sigmas   :   0.920952                                                                                                       
 Shift/esd:       2.06                                                                                                       
 Wt. Frac.:    0.35357                                                                                                       
 Sigmas   :   0.125017E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     11.36

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.66626                                                                                                       
 Sigmas   :   0.106528                                                                                                       
 Shift/esd:      -2.10                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      4.43
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:09:54 2012 Page  38


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.993084  8.993084  8.993084    90.000    90.000    90.000     727.321
 Sigmas   :  0.005662  0.005662  0.005662     0.000     0.000     0.000       1.374
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.920938  4.920938  4.920938    90.000    90.000    90.000     119.164
 Sigmas   :  0.000428  0.000428  0.000428     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740966  4.740966 12.950172    90.000    90.000   120.000     252.081
 Sigmas   :  0.000208  0.000208  0.001024     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588227  3.588227  5.172949    90.000    90.000    90.000      66.604
 Sigmas   :  0.000644  0.000644  0.001640     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      5.39

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.497466E-01  -6.186324E-01   2.819615E-01  -1.311843E-01   8.476982E-02  -3.242705E-02
 Sigmas   :   4.397555E-03   7.969136E-03   7.147311E-03   6.823565E-03   6.294618E-03   5.819019E-03
 Shift/esd:          -0.53          -0.92          -0.87          -0.57           0.08          -0.09
 Param.   :           7              8              9             10             11             12
 Coeff.   :   2.749205E-02  -7.632441E-03   5.554422E-03  -2.358386E-03   1.001097E-02   3.129595E-02
 Sigmas   :   5.324806E-03   5.201111E-03   4.992537E-03   4.787623E-03   4.575358E-03   4.554300E-03
 Shift/esd:          -0.46          -0.42           0.77           1.14          -0.07           0.00
 Param.   :          13             14
 Coeff.   :   1.703048E-02  -2.046635E-02
 Sigmas   :   3.576644E-03   2.415507E-03
 Shift/esd:           1.63           1.90
 Background coef. sum(shift/error)**2 :     10.80

 CPU times for matrix build     2.17 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 617:     256.01 Time:    2.19 sec

----------------------------------------------
     Archiving SOD_50TNS_FL.EXP as SOD_50TNS_FL.O0D
----------------------------------------------


----------------------------------------------
     Archiving SOD_50TNS_FL.EXP as SOD_50TNS_FL.O0E
----------------------------------------------

1Sodalite                                                                    Version        Apr 29 14:59:26 2013 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Tue Nov 01 22:34:33 2011         |
           |---------------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The last history record is :
     HSTRY237 EXPGUI 1175 1177 (21 changes) -- 04/29/13 14:59:25                 
 Data for bank  1 read from file PRL77452_77453_77454-0.GSS
 The powder pattern has  3830 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  2 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   20.0000 1000.0000
 Incident spectrum type  0 can be used in the region    1.000 msec to   20.000 msec
 The minimum possible weighted residual for this histogram is   0.0548
 Histogram no.  1 on file SOD_50TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.02 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  8.993084  8.993084  8.993084  angles =    90.000    90.000    90.000
  volume =     727.321
 Lattice parameters for phase 2 are:
  a,b,c  =  4.920938  4.920938  4.920938  angles =    90.000    90.000    90.000
  volume =     119.164
 Lattice parameters for phase 3 are:
  a,b,c  =  4.740966  4.740966 12.950172  angles =    90.000    90.000   120.000
  volume =     252.081
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588227  3.588227  5.172949  angles =    90.000    90.000    90.000
  volume =      66.604
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.213283E+04   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Minimum d-spacing used to generate reflections   0.3789 for phase 1
 Minimum d-spacing used to generate reflections   0.9183 for phase 1
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  3307
 Number of reflections generated for phase 1 is  1287
 Total number of reflections generated for all phases is  1287
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.17 sec. to locate reflection limits.
 CPU time =   0.02 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  441
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 29 14:59:30 2013 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 22:34:33 2011       |
             |----------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The experiment file is: SOD_50TNS_FL.EXP
 The last history record is :
     HSTRY238 POWPREF Win32  Apr 29 14:59:26 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     1    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:30 2013 Page   2


 The atomic and magnetic scattering factors for  7 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344

 Space group  P -4 3 n           
 The lattice is acentric   primitive cubic         Laue symmetry m3m   
  Multiplicity of a general site is  24

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:30 2013 Page   3


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   039.6   0
 O-2     2 O1         24    1    1.0000   0 0.1744   0 0.1318   0 0.4466   0 1.4   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   039.6   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1742   0 0.1742   0 0.1742   026.2   0

 Space group  F m -3 m           
 The lattice is centric  F-centered cubic         Laue symmetry m3m   
  Multiplicity of a general site is 192
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4)     X      Y     -Z  ( 5)    -Z      X      Y  ( 6)     Y     -Z      X 
 ( 7)    -Z      X     -Y  ( 8)    -Y     -Z      X  ( 9)     Y     -Z     -X 
 (10)    -X      Y     -Z  (11)    -Z     -X      Y  (12)     X     -Y     -Z 
 (13)     Y      X      Z  (14)     Z      Y      X  (15)     X      Z      Y 
 (16)     Y      X     -Z  (17)    -Z      Y      X  (18)     X     -Z      Y 
 (19)    -Z      Y     -X  (20)    -X     -Z      Y  (21)     X     -Z     -Y 
 (22)    -Y      X     -Z  (23)    -Z     -Y      X  (24)     Y     -X     -Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 2.7   0

 Space group  R -3 c H           
 The lattice is centric  R-centered trigonal      Laue symmetry 3barm1
  Multiplicity of a general site is  36
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3533   0-0.2   0
 O       2 O          18 2(100)  1.0000   0 0.3063   0 0.0000   0 0.2500   0 0.0   0

 Space group  P 42/n m c         
 The lattice is centric   primitive tetragonal    Laue symmetry 4/mmm 
  Multiplicity of a general site is  16
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:30 2013 Page   4


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 2.5   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.9   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.993084   8.993084   8.993084   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.920938   4.920938   4.920938   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.740966   4.740966  12.950172   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.588227   3.588227   5.172949   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:    1.0000       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  2

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:30 2013 Page   5

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.6663       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.90   0     5.100   0 0.000   0    5

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  

 Extinction coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  

 Extinction coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:30 2013 Page   6


 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  

 Radiation damage coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  

 Radiation damage coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  

 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:30 2013 Page   7


 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 2.133E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Diffuse scattering coefficients for powder data:
 No diffuse scattering coefficients for histogram    1

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.84975E+00   0-0.61863E+00   0 0.28196E+00   0-0.13118E+00   0 0.84770E-01   0-0.32427E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.27492E-01   0-0.76324E-02   0 0.55544E-02   0-0.23584E-02   0 0.10011E-01   0 0.31296E-01   0
 Param.  :         13   pn         14   pn
 Coeff.  : 0.17030E-01   0-0.20466E-01   0
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:30 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  91590.     0.2679 0.2428 0.5790 0.4634 0.0000 0.0000     0   0.017   0.983
 Powder totals     3830  91590.     0.2679 0.2428 0.5790 0.4634 0.0000 0.0000     0   0.017

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 618 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.1590E+04 ( 1.0029E+03)
 Reduced CHI**2 =  23.92     for    1 variables                     

 CPU times for matrix build     1.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 618:       0.00 Time:    1.03 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:31 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.09246E+05 0.2925 0.2730 0.5226 0.4485 0.0000 0.0000     0   0.020   0.983
 Powder totals     3830 1.09246E+05 0.2925 0.2730 0.5226 0.4485 0.0000 0.0000     0   0.020

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 619 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.0925E+05 ( 1.2046E+03)
 Reduced CHI**2 =  28.53     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.66630                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 619:       0.00 Time:    1.03 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:32 2013 Page  10


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  97614.     0.2765 0.2602 0.4966 0.4343 0.0000 0.0000     0   0.022   0.983
 Powder totals     3830  97614.     0.2765 0.2602 0.4966 0.4343 0.0000 0.0000     0   0.022

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 620 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.7614E+04 ( 1.0717E+03)
 Reduced CHI**2 =  25.49     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 22.0264*10.0**(     3)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.66630                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.00 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 620:       0.00 Time:    1.00 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:33 2013 Page  11


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  92517.     0.2692 0.2521 0.4811 0.4237 0.0000 0.0000     0   0.023   0.983
 Powder totals     3830  92517.     0.2692 0.2521 0.4811 0.4237 0.0000 0.0000     0   0.023

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 621 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.2517E+04 ( 1.0135E+03)
 Reduced CHI**2 =  24.16     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 36.8096*10.0**(     8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.66630                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.00 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 621:       0.00 Time:    1.00 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:34 2013 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  91137.     0.2672 0.2487 0.4764 0.4191 0.0000 0.0000     0   0.024   0.983
 Powder totals     3830  91137.     0.2672 0.2487 0.4764 0.4191 0.0000 0.0000     0   0.024

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 622 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.1137E+04 ( 9.9769E+02)
 Reduced CHI**2 =  23.80     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 96.8741*10.0**(    14)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.66630                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.98 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 622:       0.00 Time:    0.98 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:35 2013 Page  13


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  90451.     0.2662 0.2468 0.4744 0.4167 0.0000 0.0000     0   0.024   0.983
 Powder totals     3830  90451.     0.2662 0.2468 0.4744 0.4167 0.0000 0.0000     0   0.024

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 623 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.0451E+04 ( 9.8986E+02)
 Reduced CHI**2 =  23.62     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 11.8005*10.0**(    41)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.66630                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.98 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 623:       0.00 Time:    0.98 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:36 2013 Page  14


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  90090.     0.2657 0.2458 0.4735 0.4156 0.0000 0.0000     0   0.024   0.983
 Powder totals     3830  90090.     0.2657 0.2458 0.4735 0.4156 0.0000 0.0000     0   0.024

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 624 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.0090E+04 ( 9.8573E+02)
 Reduced CHI**2 =  23.53     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 13.3320*10.0**(     4)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.66630                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.00 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 624:       0.00 Time:    1.00 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:37 2013 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  89889.     0.2654 0.2452 0.4731 0.4149 0.0000 0.0000     0   0.024   0.983
 Powder totals     3830  89889.     0.2654 0.2452 0.4731 0.4149 0.0000 0.0000     0   0.024

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 625 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.9889E+04 ( 9.8343E+02)
 Reduced CHI**2 =  23.48     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 61.6599*10.0**(     4)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.66630                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.00 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 625:       0.00 Time:    1.00 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:38 2013 Page  16


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  89767.     0.2652 0.2449 0.4728 0.4146 0.0000 0.0000     0   0.024   0.983
 Powder totals     3830  89767.     0.2652 0.2449 0.4728 0.4146 0.0000 0.0000     0   0.024

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 626 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.9767E+04 ( 9.8204E+02)
 Reduced CHI**2 =  23.44     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 60.0549*10.0**(    25)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.66630                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.98 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 626:       0.00 Time:    0.98 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:40 2013 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  89686.     0.2651 0.2446 0.4727 0.4144 0.0000 0.0000     0   0.024   0.983
 Powder totals     3830  89686.     0.2651 0.2446 0.4727 0.4144 0.0000 0.0000     0   0.024

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 627 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.9686E+04 ( 9.8111E+02)
 Reduced CHI**2 =  23.42     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 12.0648*10.0**(    25)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.66630                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 627:       0.00 Time:    1.02 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_50TNS_FL.EXP as SOD_50TNS_FL.O10
----------------------------------------------

1Sodalite                                                                    Version        Apr 29 14:59:54 2013 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 22:34:33 2011       |
             |----------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The experiment file is: SOD_50TNS_FL.EXP
 The last history record is :
     HSTRY240 EXPGUI 1175 1177 (1 changes) -- 04/29/13 14:59:53                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:54 2013 Page   2


 The atomic and magnetic scattering factors for  7 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344

 Space group  P -4 3 n           
 The lattice is acentric   primitive cubic         Laue symmetry m3m   
  Multiplicity of a general site is  24

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:54 2013 Page   3


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   039.6   0
 O-2     2 O1         24    1    1.0000   0 0.1744   0 0.1318   0 0.4466   0 1.4   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   039.6   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1742   0 0.1742   0 0.1742   026.2   0

 Space group  F m -3 m           
 The lattice is centric  F-centered cubic         Laue symmetry m3m   
  Multiplicity of a general site is 192
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4)     X      Y     -Z  ( 5)    -Z      X      Y  ( 6)     Y     -Z      X 
 ( 7)    -Z      X     -Y  ( 8)    -Y     -Z      X  ( 9)     Y     -Z     -X 
 (10)    -X      Y     -Z  (11)    -Z     -X      Y  (12)     X     -Y     -Z 
 (13)     Y      X      Z  (14)     Z      Y      X  (15)     X      Z      Y 
 (16)     Y      X     -Z  (17)    -Z      Y      X  (18)     X     -Z      Y 
 (19)    -Z      Y     -X  (20)    -X     -Z      Y  (21)     X     -Z     -Y 
 (22)    -Y      X     -Z  (23)    -Z     -Y      X  (24)     Y     -X     -Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 2.7   0

 Space group  R -3 c H           
 The lattice is centric  R-centered trigonal      Laue symmetry 3barm1
  Multiplicity of a general site is  36
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3533   0-0.2   0
 O       2 O          18 2(100)  1.0000   0 0.3063   0 0.0000   0 0.2500   0 0.0   0

 Space group  P 42/n m c         
 The lattice is centric   primitive tetragonal    Laue symmetry 4/mmm 
  Multiplicity of a general site is  16
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:54 2013 Page   4


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 2.5   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.9   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.993084   8.993084   8.993084   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.920938   4.920938   4.920938   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.740966   4.740966  12.950172   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.588227   3.588227   5.172949   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:    1.0000       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  2

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:54 2013 Page   5

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.6663       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.90   0     5.100   0 0.000   0    5

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  

 Extinction coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  

 Extinction coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:54 2013 Page   6


 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  

 Radiation damage coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  

 Radiation damage coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  

 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:54 2013 Page   7


 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 2.133E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Diffuse scattering coefficients for powder data:
 No diffuse scattering coefficients for histogram    1

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.84975E+00   0-0.61863E+00   0 0.28196E+00   0-0.13118E+00   0 0.84770E-01   0-0.32427E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.27492E-01   0-0.76324E-02   0 0.55544E-02   0-0.23584E-02   0 0.10011E-01   0 0.31296E-01   0
 Param.  :         13   pn         14   pn
 Coeff.  : 0.17030E-01   0-0.20466E-01   0

 The constraint matrix has      1 terms
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:54 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  91590.     0.2679 0.2428 0.5790 0.4634 0.0000 0.0000     0   0.017   0.983
 Powder totals     3830  91590.     0.2679 0.2428 0.5790 0.4634 0.0000 0.0000     0   0.017

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 628 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.1590E+04 ( 1.0029E+03)
 Reduced CHI**2 =  23.92     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1234 R(F**2) =  0.9777
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.57570                                                                                                       
 Sigmas   :   0.324420                                                                                                       
 Shift/esd:      18.22                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    331.80

 CPU times for matrix build     1.06 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 628:     331.80 Time:    1.06 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:59:55 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  83653.     0.2560 0.2571 0.5573 0.4650 0.0000 0.0000     0   0.020   0.983
 Powder totals     3830  83653.     0.2560 0.2571 0.5573 0.4650 0.0000 0.0000     0   0.020

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 629 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.3653E+04 ( 9.1217E+02)
 Reduced CHI**2 =  21.85     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1234 R(F**2) =  0.9039
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.549gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.144gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.57569                                                                                                       
 Sigmas   :   0.310045                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 629:       0.00 Time:    1.03 sec

 Convergence was achieved
