1Sodalite                                                                    Version        Oct 29 20:36:01 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 :
     HSTRY217 GENLES  Win32  Oct 24 00:41:46 2012 Sdsq= 0.377E+04 S/E=  8.62     
 Data for bank  1 read from file PRL77438_77439_77440-0.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   0.0535
 Histogram no.  1 on file SOD_25TNS_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  =  9.077241  9.077241  9.077241  angles =    90.000    90.000    90.000
  volume =     747.931
 Lattice parameters for phase 2 are:
  a,b,c  =  4.942004  4.942004  4.942004  angles =    90.000    90.000    90.000
  volume =     120.701
 Lattice parameters for phase 3 are:
  a,b,c  =  4.745200  4.745200 12.956763  angles =    90.000    90.000   120.000
  volume =     252.660
 Lattice parameters for phase 4 are:
  a,b,c  =  3.589575  3.589575  5.173343  angles =    90.000    90.000    90.000
  volume =      66.659
 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   0.732096E+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. 2 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.996154E+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
    0.422539E+03  -0.276470E+02   0.000000E+00   0.106872E+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
    0.111917E+03   0.745081E+01   0.000000E+00   0.400625E+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   0.3035 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   0.3419 for phase 4
 Minimum d-spacing used to generate reflections   0.7412 for phase 1
 Minimum d-spacing used to generate reflections   0.9701 for phase 2
 Minimum d-spacing used to generate reflections   0.9095 for phase 3
 Minimum d-spacing used to generate reflections   0.8299 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  7890
 Number of reflections generated for phase 1 is  2524
 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   501
 Total number of reflections generated for all phases is  3648
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.45 sec. to locate reflection limits.
 Some peaks are more than 500 profile points wide - 
 check your profile coefficients for histogram  1
 CPU time =   0.02 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is 2292
 CPU time =   0.02 sec. to update file 
1Sodalite                                                                    Version        Oct 29 20:36:06 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 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_25TNS_FL.EXP
 The last history record is :
     HSTRY218 POWPREF Win32  Oct 29 20:36:01 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 20:36:06 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 
 
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:06 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 3.3   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 0.3537   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3078   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 20:36:06 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 6.5   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   
    9.077241   9.077241   9.077241   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   :   1.21365E-02   8   1.21365E-02   9   1.21365E-02   A  -2.95352E-10   0  -2.95352E-10   0  -2.95352E-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   
    4.942004   4.942004   4.942004   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   :   4.09443E-02   B   4.09443E-02   C   4.09443E-02   D  -9.96418E-10   0  -9.96418E-10   0  -9.96418E-10   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   
    4.745200   4.745200  12.956763   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   :   5.92147E-02   E   5.92147E-02   F   5.95672E-03  10   5.92147E-02  11  -7.91638E-10   0  -7.91638E-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   
    3.589575   3.589575   5.173343   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   :   7.76093E-02  12   7.76093E-02  13   3.73643E-02  14  -1.88869E-09   0  -1.31049E-09   0  -1.31049E-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 29 20:36:06 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:   0.91078      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.3291      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    11.497      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.9114      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 29 20:36:06 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 29 20:36:06 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 7.321E+01  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
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:06 2012 Page   8


 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 9.962E+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 4.225E+02  1B-2.765E+01   0 0.000E+00   0 1.069E+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 1.119E+02  1C 7.451E+00   0 0.000E+00   0 4.006E+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.  : 0.84393E+00  21-0.59168E+00  22 0.28742E+00  23-0.14046E+00  24 0.66803E-01  25-0.45423E-01  26
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.26534E-01  27-0.41829E-02  28 0.82875E-02  29-0.74296E-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  5673.3     0.0660 0.0808 0.0914 0.1043 0.0000 0.0000     0   0.267   0.835
 Powder totals     3729  5673.3     0.0660 0.0808 0.0914 0.1043 0.0000 0.0000     0   0.267

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 543 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.6733E+03 ( 2.3027E+01)
 Reduced CHI**2 =  1.536     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0844
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1106E-03      3.96

 The value of the determinant is  4.9920*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:  1.994gm/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    2.319
             Sigmas  :                                        0.602
             Shft/esd:                                        -1.58
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    2.49

 Atomic parameter sum(shift/error)**2 for phase 2 :      2.49
 Calculated unit cell formula weight:   828.800, density: 11.402gm/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  0.353713   -0.109
             Sigmas  :                            0.000287    0.069
             Shft/esd:                                0.14    -0.16
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.308136  0.000000  0.250000   -0.001
             Sigmas  :        0.000495                        0.041
             Shft/esd:            0.64                         0.20
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.45

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.50
 Calculated unit cell formula weight:   611.766, density:  4.021gm/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    3.136
             Sigmas  :                                        0.327
             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    6.690
             Sigmas  :                                        0.414
             Shft/esd:                                         0.49
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.24

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.25
 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.:    0.10089                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.19246                                                                                                       
 Sigmas   :   0.119620                                                                                                       
 Shift/esd:       2.35                                                                                                       
 Wt. Frac.:    0.11100                                                                                                       
 Sigmas   :   0.989859E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.18943                                                                                                       
 Sigmas   :   0.414111                                                                                                       
 Shift/esd:       2.08                                                                                                       
 Wt. Frac.:    0.42526                                                                                                       
 Sigmas   :   0.163528E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.1105                                                                                                       
 Sigmas   :   0.983497                                                                                                       
 Shift/esd:       1.64                                                                                                       
 Wt. Frac.:    0.36286                                                                                                       
 Sigmas   :   0.173431E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     12.55

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.53394                                                                                                       
 Sigmas   :   0.211676                                                                                                       
 Shift/esd:      -1.78                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      3.18

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.099041  9.099041  9.099041    90.000    90.000    90.000     753.333
 Sigmas   :  0.003409  0.003409  0.003409     0.000     0.000     0.000       0.847
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.949850  4.949850  4.949850    90.000    90.000    90.000     121.276
 Sigmas   :  0.000839  0.000839  0.000839     0.000     0.000     0.000       0.062
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745972  4.745972 12.958488    90.000    90.000   120.000     252.776
 Sigmas   :  0.000279  0.000279  0.001417     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589554  3.589554  5.176360    90.000    90.000    90.000      66.697
 Sigmas   :  0.000939  0.000939  0.002388     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :   1651.55

 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  4.487E+01  0.000E+00  0.000E+00
 Sigmas   :                                              8.296E+01                        9.272E+00                      
 Shift/esd:                                                  -3.07                            -6.11                      
 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 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  1.479E+02  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.241E+01                        7.087E+00                      
 Shift/esd:                                                   1.55                            -1.19                      
 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  4.034E+02 -2.765E+01  0.000E+00  1.211E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.811E+01                        1.232E+00                      
 Shift/esd:                                                  -2.11                             2.30                      
 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  1.783E+02  7.451E+00  0.000E+00  3.573E+01  0.000E+00  0.000E+00
 Sigmas   :                                              7.160E+01                        4.417E+00                      
 Shift/esd:                                                   1.85                            -1.96                      
 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 :     57.41

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.470856E-01  -5.873277E-01   2.934185E-01  -1.278184E-01   7.496443E-02  -4.060756E-02
 Sigmas   :   5.532960E-03   9.748733E-03   8.684303E-03   7.952713E-03   7.258267E-03   6.668404E-03
 Shift/esd:           0.57           0.45           0.69           1.59           1.12           0.72
 Param.   :           7              8              9             10
 Coeff.   :   1.770396E-02  -1.034091E-02   6.666806E-03  -7.314574E-03
 Sigmas   :   5.881052E-03   5.656285E-03   4.670972E-03   3.595668E-03
 Shift/esd:          -1.50          -1.09          -0.35           0.03
 Background coef. sum(shift/error)**2 :      8.87

 CPU times for matrix build     5.52 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 543:     664.01 Time:    5.52 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  4669.3     0.0599 0.0714 0.0783 0.0896 0.0000 0.0000     0   0.316   0.841
 Powder totals     3729  4669.3     0.0599 0.0714 0.0783 0.0896 0.0000 0.0000     0   0.316

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 544 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.6693E+03 ( 1.1347E+01)
 Reduced CHI**2 =  1.264     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0726
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1604E-03      3.79

 The value of the determinant is  6.1037*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:  1.980gm/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    2.045
             Sigmas  :                                        0.397
             Shft/esd:                                        -0.69
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.48

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.48
 Calculated unit cell formula weight:   828.800, density: 11.348gm/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  0.353766   -0.111
             Sigmas  :                            0.000259    0.062
             Shft/esd:                                0.20    -0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.308280  0.000000  0.250000    0.001
             Sigmas  :        0.000454                        0.037
             Shft/esd:            0.32                         0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.10

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.15
 Calculated unit cell formula weight:   611.766, density:  4.019gm/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    3.167
             Sigmas  :                                        0.299
             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    6.857
             Sigmas  :                                        0.381
             Shft/esd:                                         0.44
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.19

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.20
 Calculated unit cell formula weight:   246.436, density:  6.135gm/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.:    0.96676E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.30100                                                                                                       
 Sigmas   :   0.120736                                                                                                       
 Shift/esd:       0.90                                                                                                       
 Wt. Frac.:    0.11604                                                                                                       
 Sigmas   :   0.951946E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.41500                                                                                                       
 Sigmas   :   0.361462                                                                                                       
 Shift/esd:       0.62                                                                                                       
 Wt. Frac.:    0.42235                                                                                                       
 Sigmas   :   0.137469E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.7597                                                                                                       
 Sigmas   :   0.913533                                                                                                       
 Shift/esd:       0.71                                                                                                       
 Wt. Frac.:    0.36493                                                                                                       
 Sigmas   :   0.153867E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.70

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.48986                                                                                                       
 Sigmas   :   0.138235                                                                                                       
 Shift/esd:      -0.32                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.10

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.095721  9.095721  9.095721    90.000    90.000    90.000     752.509
 Sigmas   :  0.001986  0.001986  0.001986     0.000     0.000     0.000       0.493
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950487  4.950487  4.950487    90.000    90.000    90.000     121.323
 Sigmas   :  0.000705  0.000705  0.000705     0.000     0.000     0.000       0.052
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746168  4.746168 12.960288    90.000    90.000   120.000     252.832
 Sigmas   :  0.000253  0.000253  0.001276     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590093  3.590093  5.176574    90.000    90.000    90.000      66.720
 Sigmas   :  0.000860  0.000860  0.002161     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     61.63

 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  2.716E+01  0.000E+00  0.000E+00
 Sigmas   :                                              4.715E+01                        5.620E+00                      
 Shift/esd:                                                  -1.72                            -6.30                      
 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  2.837E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.227E+01                        6.261E+00                      
 Shift/esd:                                                  -5.05                             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.  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  3.931E+02 -2.765E+01  0.000E+00  1.275E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.609E+01                        1.084E+00                      
 Shift/esd:                                                  -1.28                             1.19                      
 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 20:36:17 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  1.906E+02  7.451E+00  0.000E+00  3.475E+01  0.000E+00  0.000E+00
 Sigmas   :                                              7.120E+01                        4.205E+00                      
 Shift/esd:                                                   0.34                            -0.47                      
 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 :     45.14

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.472119E-01  -5.870700E-01   2.926247E-01  -1.279166E-01   7.435706E-02  -4.289829E-02
 Sigmas   :   4.830291E-03   8.847113E-03   7.879969E-03   7.199083E-03   6.511959E-03   5.969696E-03
 Shift/esd:           0.03           0.03          -0.10          -0.01          -0.09          -0.38
 Param.   :           7              8              9             10
 Coeff.   :   1.464578E-02  -1.333979E-02   5.211877E-03  -7.700332E-03
 Sigmas   :   5.277840E-03   5.123124E-03   4.224827E-03   3.227131E-03
 Shift/esd:          -0.58          -0.59          -0.34          -0.12
 Background coef. sum(shift/error)**2 :      0.98

 CPU times for matrix build     5.46 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 544:     104.93 Time:    5.46 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:17 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  4060.2     0.0558 0.0652 0.0663 0.0767 0.0000 0.0000     0   0.354   0.842
 Powder totals     3729  4060.2     0.0558 0.0652 0.0663 0.0767 0.0000 0.0000     0   0.354

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 545 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.0602E+03 ( 4.2600E+00)
 Reduced CHI**2 =  1.099     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0757
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2293E-03      3.64

 The value of the determinant is  2.0241*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:  1.982gm/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    1.983
             Sigmas  :                                        0.281
             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: 11.344gm/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  0.353776   -0.114
             Sigmas  :                            0.000237    0.057
             Shft/esd:                                0.04    -0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.308378  0.000000  0.250000    0.003
             Sigmas  :        0.000418                        0.034
             Shft/esd:            0.24                         0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.07
 Calculated unit cell formula weight:   611.766, density:  4.018gm/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    3.219
             Sigmas  :                                        0.270
             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    7.014
             Sigmas  :                                        0.346
             Shft/esd:                                         0.45
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.24
 Calculated unit cell formula weight:   246.436, density:  6.133gm/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.:    0.10217                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.16538                                                                                                       
 Sigmas   :   0.894164E-01                                                                                                   
 Shift/esd:      -1.52                                                                                                       
 Wt. Frac.:    0.10985                                                                                                       
 Sigmas   :   0.750275E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.02095                                                                                                       
 Sigmas   :   0.283822                                                                                                       
 Shift/esd:      -1.39                                                                                                       
 Wt. Frac.:    0.41893                                                                                                       
 Sigmas   :   0.114750E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.1671                                                                                                       
 Sigmas   :   0.780909                                                                                                       
 Shift/esd:      -0.76                                                                                                       
 Wt. Frac.:    0.36905                                                                                                       
 Sigmas   :   0.138099E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      4.80

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.64109                                                                                                       
 Sigmas   :   0.102100                                                                                                       
 Shift/esd:       1.48                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.19

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.096693  9.096693  9.096693    90.000    90.000    90.000     752.750
 Sigmas   :  0.001128  0.001128  0.001128     0.000     0.000     0.000       0.280
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950672  4.950672  4.950672    90.000    90.000    90.000     121.337
 Sigmas   :  0.000414  0.000414  0.000414     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746269  4.746269 12.961033    90.000    90.000   120.000     252.857
 Sigmas   :  0.000232  0.000232  0.001168     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590329  3.590329  5.176658    90.000    90.000    90.000      66.729
 Sigmas   :  0.000781  0.000781  0.001968     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     15.95

 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  2.745E+01 -1.160E+00  0.000E+00  2.125E+01  0.000E+00  0.000E+00
 Sigmas   :                                              2.240E+01                        3.415E+00                      
 Shift/esd:                                                   1.56                            -3.46                      
 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  1.994E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.278E+01                        2.307E+00                      
 Shift/esd:                                                   1.56                            -3.29                      
 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  3.894E+02 -2.765E+01  0.000E+00  1.299E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.456E+01                        9.778E-01                      
 Shift/esd:                                                  -0.51                             0.49                      
 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 20:36:23 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  1.963E+02  7.451E+00  0.000E+00  3.456E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.493E+01                        3.777E+00                      
 Shift/esd:                                                   0.17                            -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 coef. sum(shift/error)**2 :     25.46

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.456755E-01  -5.882106E-01   2.935719E-01  -1.268318E-01   7.637347E-02  -4.052642E-02
 Sigmas   :   4.446214E-03   8.241227E-03   7.334698E-03   6.701429E-03   6.032626E-03   5.522509E-03
 Shift/esd:          -0.35          -0.14           0.13           0.16           0.33           0.43
 Param.   :           7              8              9             10
 Coeff.   :   1.671411E-02  -1.214451E-02   5.731112E-03  -7.850681E-03
 Sigmas   :   4.879786E-03   4.750377E-03   3.922083E-03   2.992403E-03
 Shift/esd:           0.42           0.25           0.13          -0.05
 Background coef. sum(shift/error)**2 :      0.74

 CPU times for matrix build     5.65 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 545:      43.86 Time:    5.65 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:23 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  3966.6     0.0552 0.0634 0.0631 0.0721 0.0000 0.0000     0   0.361   0.842
 Powder totals     3729  3966.6     0.0552 0.0634 0.0631 0.0721 0.0000 0.0000     0   0.361

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 546 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9666E+03 ( 3.1719E+00)
 Reduced CHI**2 =  1.074     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0764
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2467E-03      3.61

 The value of the determinant is  1.3888*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:  1.982gm/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    1.972
             Sigmas  :                                        0.272
             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: 11.342gm/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  0.353779   -0.116
             Sigmas  :                            0.000236    0.056
             Shft/esd:                                0.01    -0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.308432  0.000000  0.250000    0.005
             Sigmas  :        0.000417                        0.034
             Shft/esd:            0.13                         0.05
 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:  4.018gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:29 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    3.275
             Sigmas  :                                        0.267
             Shft/esd:                                         0.21
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.142
             Sigmas  :                                        0.342
             Shft/esd:                                         0.38
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.19
 Calculated unit cell formula weight:   246.436, density:  6.132gm/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.:    0.10240                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.15508                                                                                                       
 Sigmas   :   0.797195E-01                                                                                                   
 Shift/esd:      -0.13                                                                                                       
 Wt. Frac.:    0.10913                                                                                                       
 Sigmas   :   0.670965E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.98491                                                                                                       
 Sigmas   :   0.249216                                                                                                       
 Shift/esd:      -0.14                                                                                                       
 Wt. Frac.:    0.41736                                                                                                       
 Sigmas   :   0.101258E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.2109                                                                                                       
 Sigmas   :   0.714484                                                                                                       
 Shift/esd:       0.06                                                                                                       
 Wt. Frac.:    0.37111                                                                                                       
 Sigmas   :   0.126223E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.66417                                                                                                       
 Sigmas   :   0.100815                                                                                                       
 Shift/esd:       0.23                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.05

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.097083  9.097083  9.097083    90.000    90.000    90.000     752.847
 Sigmas   :  0.000914  0.000914  0.000914     0.000     0.000     0.000       0.227
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:29 2012 Page  23

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950760  4.950760  4.950760    90.000    90.000    90.000     121.343
 Sigmas   :  0.000397  0.000397  0.000397     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746316  4.746316 12.961437    90.000    90.000   120.000     252.870
 Sigmas   :  0.000231  0.000231  0.001161     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590450  3.590450  5.176685    90.000    90.000    90.000      66.734
 Sigmas   :  0.000774  0.000774  0.001951     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.95

 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  3.555E+01 -1.160E+00  0.000E+00  1.928E+01  0.000E+00  0.000E+00
 Sigmas   :                                              2.436E+01                        3.317E+00                      
 Shift/esd:                                                   0.66                            -1.19                      
 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  2.754E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.458E+01                        2.426E+00                      
 Shift/esd:                                                   1.04                            -2.15                      
 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.  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  3.891E+02 -2.765E+01  0.000E+00  1.303E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.439E+01                        9.671E-01                      
 Shift/esd:                                                  -0.05                             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:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:29 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  1.993E+02  7.451E+00  0.000E+00  3.451E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.462E+01                        3.737E+00                      
 Shift/esd:                                                   0.09                            -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 :      6.49

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.457790E-01  -5.884594E-01   2.937462E-01  -1.267617E-01   7.623124E-02  -4.061043E-02
 Sigmas   :   4.397753E-03   8.147962E-03   7.251349E-03   6.625302E-03   5.975649E-03   5.471248E-03
 Shift/esd:           0.02          -0.03           0.02           0.01          -0.02          -0.02
 Param.   :           7              8              9             10
 Coeff.   :   1.664896E-02  -1.216897E-02   5.822612E-03  -7.839735E-03
 Sigmas   :   4.832977E-03   4.697201E-03   3.877795E-03   2.961525E-03
 Shift/esd:          -0.01          -0.01           0.02           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.52 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 546:      10.19 Time:    5.52 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  3967.3     0.0552 0.0632 0.0625 0.0711 0.0000 0.0000     0   0.362   0.842
 Powder totals     3729  3967.3     0.0552 0.0632 0.0625 0.0711 0.0000 0.0000     0   0.362

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 547 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9673E+03 ( 3.1797E+00)
 Reduced CHI**2 =  1.074     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0775
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2469E-03      3.61

 The value of the determinant is  1.2568*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:  1.981gm/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    1.967
             Sigmas  :                                        0.275
             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: 11.342gm/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  0.353779   -0.117
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.00    -0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.308458  0.000000  0.250000    0.006
             Sigmas  :        0.000417                        0.034
             Shft/esd:            0.06                         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 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.017gm/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    3.327
             Sigmas  :                                        0.268
             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    7.244
             Sigmas  :                                        0.343
             Shft/esd:                                         0.30
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.12
 Calculated unit cell formula weight:   246.436, density:  6.132gm/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.:    0.10210                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.14998                                                                                                       
 Sigmas   :   0.804284E-01                                                                                                   
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.10833                                                                                                       
 Sigmas   :   0.675577E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.98927                                                                                                       
 Sigmas   :   0.246445                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.41646                                                                                                       
 Sigmas   :   0.999976E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.3205                                                                                                       
 Sigmas   :   0.714672                                                                                                       
 Shift/esd:       0.15                                                                                                       
 Wt. Frac.:    0.37311                                                                                                       
 Sigmas   :   0.125492E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.03

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.66202                                                                                                       
 Sigmas   :   0.101139                                                                                                       
 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    :  9.097271  9.097271  9.097271    90.000    90.000    90.000     752.893
 Sigmas   :  0.000871  0.000871  0.000871     0.000     0.000     0.000       0.216
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:35 2012 Page  27

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950788  4.950788  4.950788    90.000    90.000    90.000     121.345
 Sigmas   :  0.000415  0.000415  0.000415     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746339  4.746339 12.961653    90.000    90.000   120.000     252.877
 Sigmas   :  0.000230  0.000230  0.001159     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590525  3.590525  5.176675    90.000    90.000    90.000      66.737
 Sigmas   :  0.000776  0.000776  0.001959     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.94

 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  3.975E+01 -1.160E+00  0.000E+00  1.832E+01  0.000E+00  0.000E+00
 Sigmas   :                                              2.397E+01                        3.238E+00                      
 Shift/esd:                                                   0.35                            -0.60                      
 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  3.133E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.706E+01                        2.666E+00                      
 Shift/esd:                                                   0.44                            -2.08                      
 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:           

 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  3.894E+02 -2.765E+01  0.000E+00  1.302E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.435E+01                        9.647E-01                      
 Shift/esd:                                                   0.05                            -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 29 20:36:35 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  2.005E+02  7.451E+00  0.000E+00  3.455E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.499E+01                        3.748E+00                      
 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:           
 Profile coef. sum(shift/error)**2 :      4.80

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.458850E-01  -5.885536E-01   2.937832E-01  -1.266335E-01   7.617509E-02  -4.061428E-02
 Sigmas   :   4.398235E-03   8.147893E-03   7.253037E-03   6.626047E-03   5.976306E-03   5.472681E-03
 Shift/esd:           0.02          -0.01           0.01           0.02          -0.01           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.661950E-02  -1.217229E-02   5.944514E-03  -7.747038E-03
 Sigmas   :   4.834330E-03   4.699997E-03   3.880701E-03   2.963497E-03
 Shift/esd:          -0.01           0.00           0.03           0.03
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.60 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 547:       5.97 Time:    5.60 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:35 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  3972.2     0.0552 0.0632 0.0624 0.0709 0.0000 0.0000     0   0.361   0.842
 Powder totals     3729  3972.2     0.0552 0.0632 0.0624 0.0709 0.0000 0.0000     0   0.361

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 548 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9722E+03 ( 3.2361E+00)
 Reduced CHI**2 =  1.075     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0775
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2455E-03      3.61

 The value of the determinant is  1.1920*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:  1.981gm/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    1.966
             Sigmas  :                                        0.278
             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: 11.342gm/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  0.353779   -0.118
             Sigmas  :                            0.000235    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  0.308472  0.000000  0.250000    0.007
             Sigmas  :        0.000418                        0.034
             Shft/esd:            0.03                         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 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:40 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    3.372
             Sigmas  :                                        0.270
             Shft/esd:                                         0.17
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.323
             Sigmas  :                                        0.345
             Shft/esd:                                         0.23
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.08
 Calculated unit cell formula weight:   246.436, density:  6.132gm/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.:    0.10186                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.14896                                                                                                       
 Sigmas   :   0.811857E-01                                                                                                   
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.10798                                                                                                       
 Sigmas   :   0.680615E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.99097                                                                                                       
 Sigmas   :   0.247464                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.41561                                                                                                       
 Sigmas   :   0.100323E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.4030                                                                                                       
 Sigmas   :   0.722912                                                                                                       
 Shift/esd:       0.11                                                                                                       
 Wt. Frac.:    0.37455                                                                                                       
 Sigmas   :   0.126352E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.66101                                                                                                       
 Sigmas   :   0.101424                                                                                                       
 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    :  9.097366  9.097366  9.097366    90.000    90.000    90.000     752.917
 Sigmas   :  0.000855  0.000855  0.000855     0.000     0.000     0.000       0.212
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:40 2012 Page  31

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950794  4.950794  4.950794    90.000    90.000    90.000     121.346
 Sigmas   :  0.000425  0.000425  0.000425     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746351  4.746351 12.961769    90.000    90.000   120.000     252.880
 Sigmas   :  0.000230  0.000230  0.001160     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590575  3.590575  5.176654    90.000    90.000    90.000      66.739
 Sigmas   :  0.000781  0.000781  0.001972     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.26

 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  4.194E+01 -1.160E+00  0.000E+00  1.783E+01  0.000E+00  0.000E+00
 Sigmas   :                                              2.399E+01                        3.218E+00                      
 Shift/esd:                                                   0.18                            -0.30                      
 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  3.279E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.836E+01                        2.794E+00                      
 Shift/esd:                                                   0.16                            -2.02                      
 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.  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  3.899E+02 -2.765E+01  0.000E+00  1.300E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.438E+01                        9.659E-01                      
 Shift/esd:                                                   0.07                            -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:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:40 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  2.010E+02  7.451E+00  0.000E+00  3.461E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.538E+01                        3.764E+00                      
 Shift/esd:                                                   0.02                             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 :      4.20

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.459458E-01  -5.886061E-01   2.938377E-01  -1.265034E-01   7.613141E-02  -4.061358E-02
 Sigmas   :   4.401012E-03   8.152217E-03   7.258001E-03   6.630430E-03   5.980101E-03   5.476625E-03
 Shift/esd:           0.01          -0.01           0.01           0.02          -0.01           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.661192E-02  -1.213834E-02   6.069493E-03  -7.670646E-03
 Sigmas   :   4.837909E-03   4.704128E-03   3.884674E-03   2.966611E-03
 Shift/esd:           0.00           0.01           0.03           0.03
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.58 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 548:       4.70 Time:    5.58 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:40 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  3973.8     0.0552 0.0631 0.0623 0.0707 0.0000 0.0000     0   0.361   0.842
 Powder totals     3729  3973.8     0.0552 0.0631 0.0623 0.0707 0.0000 0.0000     0   0.361

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 549 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9738E+03 ( 3.2553E+00)
 Reduced CHI**2 =  1.076     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0776
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2448E-03      3.61

 The value of the determinant is  1.1640*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:  1.981gm/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    1.968
             Sigmas  :                                        0.280
             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: 11.342gm/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  0.353778   -0.119
             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  0.308479  0.000000  0.250000    0.007
             Sigmas  :        0.000419                        0.034
             Shft/esd:            0.02                         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:  4.017gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:46 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    3.410
             Sigmas  :                                        0.272
             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    7.386
             Sigmas  :                                        0.346
             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:  6.132gm/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.:    0.10168                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.14888                                                                                                       
 Sigmas   :   0.815162E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10778                                                                                                       
 Sigmas   :   0.682307E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.99148                                                                                                       
 Sigmas   :   0.247965                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41489                                                                                                       
 Sigmas   :   0.100468E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.4668                                                                                                       
 Sigmas   :   0.728809                                                                                                       
 Shift/esd:       0.09                                                                                                       
 Wt. Frac.:    0.37565                                                                                                       
 Sigmas   :   0.126929E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.66059                                                                                                       
 Sigmas   :   0.101571                                                                                                       
 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    :  9.097417  9.097417  9.097417    90.000    90.000    90.000     752.930
 Sigmas   :  0.000847  0.000847  0.000847     0.000     0.000     0.000       0.210
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:46 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950794  4.950794  4.950794    90.000    90.000    90.000     121.346
 Sigmas   :  0.000429  0.000429  0.000429     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746357  4.746357 12.961831    90.000    90.000   120.000     252.882
 Sigmas   :  0.000230  0.000230  0.001161     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590610  3.590610  5.176631    90.000    90.000    90.000      66.740
 Sigmas   :  0.000785  0.000785  0.001982     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.08

 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  4.307E+01 -1.160E+00  0.000E+00  1.758E+01  0.000E+00  0.000E+00
 Sigmas   :                                              2.401E+01                        3.208E+00                      
 Shift/esd:                                                   0.09                            -0.16                      
 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  3.330E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.885E+01                        2.841E+00                      
 Shift/esd:                                                   0.05                            -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.  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  3.903E+02 -2.765E+01  0.000E+00  1.298E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.439E+01                        9.666E-01                      
 Shift/esd:                                                   0.06                            -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:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:46 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  2.011E+02  7.451E+00  0.000E+00  3.467E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.565E+01                        3.775E+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 :      4.01

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.459844E-01  -5.886406E-01   2.938886E-01  -1.263904E-01   7.609852E-02  -4.060905E-02
 Sigmas   :   4.401851E-03   8.153395E-03   7.259802E-03   6.632149E-03   5.981364E-03   5.478041E-03
 Shift/esd:           0.01           0.00           0.01           0.02          -0.01           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.661185E-02  -1.210053E-02   6.176646E-03  -7.608953E-03
 Sigmas   :   4.839269E-03   4.705763E-03   3.886511E-03   2.968192E-03
 Shift/esd:           0.00           0.01           0.03           0.02
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 549:       4.28 Time:    5.63 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:46 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  3974.2     0.0553 0.0631 0.0623 0.0706 0.0000 0.0000     0   0.361   0.842
 Powder totals     3729  3974.2     0.0553 0.0631 0.0623 0.0706 0.0000 0.0000     0   0.361

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 550 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9742E+03 ( 3.2601E+00)
 Reduced CHI**2 =  1.076     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0776
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2445E-03      3.61

 The value of the determinant is  1.1503*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:  1.981gm/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    1.971
             Sigmas  :                                        0.280
             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: 11.342gm/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  0.353777   -0.120
             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  0.308483  0.000000  0.250000    0.008
             Sigmas  :        0.000419                        0.034
             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:  4.017gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:52 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    3.441
             Sigmas  :                                        0.274
             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    7.436
             Sigmas  :                                        0.347
             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 :      0.03
 Calculated unit cell formula weight:   246.436, density:  6.132gm/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.:    0.10154                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.14892                                                                                                       
 Sigmas   :   0.816608E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10763                                                                                                       
 Sigmas   :   0.682670E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.99153                                                                                                       
 Sigmas   :   0.248190                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41431                                                                                                       
 Sigmas   :   0.100517E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.5170                                                                                                       
 Sigmas   :   0.733187                                                                                                       
 Shift/esd:       0.07                                                                                                       
 Wt. Frac.:    0.37652                                                                                                       
 Sigmas   :   0.127334E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.66042                                                                                                       
 Sigmas   :   0.101643                                                                                                       
 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    :  9.097444  9.097444  9.097444    90.000    90.000    90.000     752.936
 Sigmas   :  0.000844  0.000844  0.000844     0.000     0.000     0.000       0.209
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:52 2012 Page  39

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950792  4.950792  4.950792    90.000    90.000    90.000     121.346
 Sigmas   :  0.000430  0.000430  0.000430     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746361  4.746361 12.961865    90.000    90.000   120.000     252.883
 Sigmas   :  0.000231  0.000231  0.001161     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590634  3.590634  5.176610    90.000    90.000    90.000      66.740
 Sigmas   :  0.000788  0.000788  0.001990     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.03

 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  4.365E+01 -1.160E+00  0.000E+00  1.745E+01  0.000E+00  0.000E+00
 Sigmas   :                                              2.402E+01                        3.202E+00                      
 Shift/esd:                                                   0.05                            -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:           

 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  3.348E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.903E+01                        2.857E+00                      
 Shift/esd:                                                   0.02                            -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.  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  3.906E+02 -2.765E+01  0.000E+00  1.297E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.440E+01                        9.671E-01                      
 Shift/esd:                                                   0.04                            -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 29 20:36:52 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  2.012E+02  7.451E+00  0.000E+00  3.472E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.584E+01                        3.783E+00                      
 Shift/esd:                                                   0.00                             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 :      3.97

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.460098E-01  -5.886637E-01   2.939306E-01  -1.262970E-01   7.607263E-02  -4.060319E-02
 Sigmas   :   4.401977E-03   8.153345E-03   7.260438E-03   6.632842E-03   5.981692E-03   5.478485E-03
 Shift/esd:           0.01           0.00           0.01           0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.661386E-02  -1.206758E-02   6.263557E-03  -7.559285E-03
 Sigmas   :   4.839756E-03   4.706407E-03   3.887446E-03   2.969065E-03
 Shift/esd:           0.00           0.01           0.02           0.02
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.55 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 550:       4.12 Time:    5.55 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:52 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  3974.3     0.0553 0.0631 0.0622 0.0706 0.0000 0.0000     0   0.361   0.842
 Powder totals     3729  3974.3     0.0553 0.0631 0.0622 0.0706 0.0000 0.0000     0   0.361

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 551 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9743E+03 ( 3.2611E+00)
 Reduced CHI**2 =  1.076     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0776
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2444E-03      3.61

 The value of the determinant is  1.1420*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:  1.981gm/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    1.974
             Sigmas  :                                        0.280
             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: 11.342gm/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  0.353776   -0.120
             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  0.308485  0.000000  0.250000    0.008
             Sigmas  :        0.000419                        0.034
             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:  4.017gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:57 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    3.466
             Sigmas  :                                        0.275
             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    7.475
             Sigmas  :                                        0.348
             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:  6.131gm/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.:    0.10143                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.14893                                                                                                       
 Sigmas   :   0.817373E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10752                                                                                                       
 Sigmas   :   0.682656E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.99134                                                                                                       
 Sigmas   :   0.248313                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41385                                                                                                       
 Sigmas   :   0.100537E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.5564                                                                                                       
 Sigmas   :   0.736568                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.37721                                                                                                       
 Sigmas   :   0.127641E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.66039                                                                                                       
 Sigmas   :   0.101687                                                                                                       
 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    :  9.097459  9.097459  9.097459    90.000    90.000    90.000     752.940
 Sigmas   :  0.000842  0.000842  0.000842     0.000     0.000     0.000       0.209
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:57 2012 Page  43

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950792  4.950792  4.950792    90.000    90.000    90.000     121.346
 Sigmas   :  0.000431  0.000431  0.000431     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746363  4.746363 12.961884    90.000    90.000   120.000     252.884
 Sigmas   :  0.000231  0.000231  0.001161     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590653  3.590653  5.176592    90.000    90.000    90.000      66.741
 Sigmas   :  0.000790  0.000790  0.001996     0.000     0.000     0.000       0.021
 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  4.392E+01 -1.160E+00  0.000E+00  1.739E+01  0.000E+00  0.000E+00
 Sigmas   :                                              2.402E+01                        3.200E+00                      
 Shift/esd:                                                   0.02                            -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  3.355E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.909E+01                        2.863E+00                      
 Shift/esd:                                                   0.01                            -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.  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  3.909E+02 -2.765E+01  0.000E+00  1.296E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.441E+01                        9.674E-01                      
 Shift/esd:                                                   0.03                            -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 29 20:36:57 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  2.011E+02  7.451E+00  0.000E+00  3.476E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.599E+01                        3.789E+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 :      3.96

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.460281E-01  -5.886812E-01   2.939655E-01  -1.262217E-01   7.605352E-02  -4.059694E-02
 Sigmas   :   4.401839E-03   8.153125E-03   7.260576E-03   6.633168E-03   5.981667E-03   5.478557E-03
 Shift/esd:           0.00           0.00           0.00           0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.661707E-02  -1.204019E-02   6.333257E-03  -7.519576E-03
 Sigmas   :   4.839903E-03   4.706691E-03   3.888015E-03   2.969645E-03
 Shift/esd:           0.00           0.01           0.02           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 551:       4.05 Time:    5.66 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:36:57 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  3974.3     0.0553 0.0631 0.0622 0.0705 0.0000 0.0000     0   0.361   0.842
 Powder totals     3729  3974.3     0.0553 0.0631 0.0622 0.0705 0.0000 0.0000     0   0.361

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 552 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9743E+03 ( 3.2615E+00)
 Reduced CHI**2 =  1.076     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0776
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2445E-03      3.61

 The value of the determinant is  1.1364*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:  1.981gm/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    1.977
             Sigmas  :                                        0.281
             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: 11.342gm/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  0.353775   -0.121
             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  0.308486  0.000000  0.250000    0.008
             Sigmas  :        0.000419                        0.034
             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:  4.017gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:37:03 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    3.486
             Sigmas  :                                        0.276
             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    7.506
             Sigmas  :                                        0.348
             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:  6.131gm/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.:    0.10134                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.14892                                                                                                       
 Sigmas   :   0.817817E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10742                                                                                                       
 Sigmas   :   0.682519E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.99109                                                                                                       
 Sigmas   :   0.248344                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41348                                                                                                       
 Sigmas   :   0.100528E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.5875                                                                                                       
 Sigmas   :   0.739150                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.37775                                                                                                       
 Sigmas   :   0.127868E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.66041                                                                                                       
 Sigmas   :   0.101701                                                                                                       
 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    :  9.097467  9.097467  9.097467    90.000    90.000    90.000     752.942
 Sigmas   :  0.000841  0.000841  0.000841     0.000     0.000     0.000       0.209
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:37:03 2012 Page  47

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950791  4.950791  4.950791    90.000    90.000    90.000     121.346
 Sigmas   :  0.000431  0.000431  0.000431     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746364  4.746364 12.961894    90.000    90.000   120.000     252.884
 Sigmas   :  0.000231  0.000231  0.001161     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590667  3.590667  5.176577    90.000    90.000    90.000      66.741
 Sigmas   :  0.000792  0.000792  0.002002     0.000     0.000     0.000       0.021
 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  4.405E+01 -1.160E+00  0.000E+00  1.736E+01  0.000E+00  0.000E+00
 Sigmas   :                                              2.402E+01                        3.198E+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 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  3.359E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.913E+01                        2.867E+00                      
 Shift/esd:                                                   0.00                            -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.  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  3.910E+02 -2.765E+01  0.000E+00  1.295E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.441E+01                        9.676E-01                      
 Shift/esd:                                                   0.02                            -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 29 20:37:03 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  2.010E+02  7.451E+00  0.000E+00  3.480E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.610E+01                        3.794E+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 :      3.96

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.460414E-01  -5.886949E-01   2.939933E-01  -1.261622E-01   7.603838E-02  -4.059197E-02
 Sigmas   :   4.401798E-03   8.152900E-03   7.260810E-03   6.633460E-03   5.981641E-03   5.478583E-03
 Shift/esd:           0.00           0.00           0.00           0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.661955E-02  -1.201855E-02   6.388328E-03  -7.488250E-03
 Sigmas   :   4.839986E-03   4.706902E-03   3.888476E-03   2.970091E-03
 Shift/esd:           0.00           0.00           0.01           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.60 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 552:       4.02 Time:    5.60 sec

----------------------------------------------
     Archiving SOD_25TNS_FL.EXP as SOD_25TNS_FL.O02
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 17:22:20 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 :
     HSTRY220 EXPGUI 1219 1219 (104 changes) -- 11/12/12 17:22:17                
 Data for bank  1 read from file PRL77438_77439_77440-0.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   0.0535
 Histogram no.  1 on file SOD_25TNS_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  =  9.097467  9.097467  9.097467  angles =    90.000    90.000    90.000
  volume =     752.942
 Lattice parameters for phase 2 are:
  a,b,c  =  4.950791  4.950791  4.950791  angles =    90.000    90.000    90.000
  volume =     121.346
 Lattice parameters for phase 3 are:
  a,b,c  =  4.746364  4.746364 12.961894  angles =    90.000    90.000   120.000
  volume =     252.884
 Lattice parameters for phase 4 are:
  a,b,c  =  3.590667  3.590667  5.176577  angles =    90.000    90.000    90.000
  volume =      66.741
 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  4364
 Number of reflections generated for phase 1 is  1187
 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  2085
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.27 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  419
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Nov 12 17:22:22 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_25TNS_FL.EXP
 The last history record is :
     HSTRY221 POWPREF Win32  Nov 12 17:22:20 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 17:22:22 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 17:22:22 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 2.0   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 0.3538   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3085   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 17:22:22 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 3.5   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.5   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   
    9.097467   9.097467   9.097467   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   :   1.20826E-02   8   1.20826E-02   9   1.20826E-02   A  -2.94040E-10   0  -2.94040E-10   0  -2.94040E-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   
    4.950791   4.950791   4.950791   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   :   4.07991E-02   B   4.07991E-02   C   4.07991E-02   D  -9.92885E-10   0  -9.92885E-10   0  -9.92885E-10   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   
    4.746364   4.746364  12.961894   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   :   5.91857E-02   E   5.91857E-02   F   5.95200E-03  10   5.91857E-02  11  -7.91131E-10   0  -7.91131E-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   
    3.590667   3.590667   5.176577   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   :   7.75621E-02  12   7.75621E-02  13   3.73177E-02  14  -1.88755E-09   0  -1.30927E-09   0  -1.30927E-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:    1.1489      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.9911      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    13.588      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.6604      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 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.  : 0.84604E+00  19-0.58869E+00  1A 0.29399E+00  1B-0.12616E+00  1C 0.76038E-01  1D-0.40592E-01  1E
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.16619E-01  1F-0.12019E-01  20 0.63883E-02  21-0.74882E-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  21618.     0.1289 0.1182 0.2443 0.1809 0.0000 0.0000     0   0.115   0.989
 Powder totals     3729  21618.     0.1289 0.1182 0.2443 0.1809 0.0000 0.0000     0   0.115

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 553 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.1618E+04 ( 2.0822E+02)
 Reduced CHI**2 =  5.840     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1497
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1415E-02      2.85

 The value of the determinant is  4.1393*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:  1.981gm/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    1.979
             Sigmas  :                                        0.723
             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: 11.342gm/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  0.353639    0.059
             Sigmas  :                            0.000408    0.084
             Shft/esd:                               -0.33     2.12
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    4.62

 O     (  2) Values  : 1.000  0.308702  0.000000  0.250000    0.174
             Sigmas  :        0.000650                        0.048
             Shft/esd:            0.33                         3.45
 O        moved  0.00A     sum(shift/e.s.d)**2 :   11.99

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :     16.61
 Calculated unit cell formula weight:   611.766, density:  4.017gm/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    3.651
             Sigmas  :                                        0.424
             Shft/esd:                                         0.39
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.638
             Sigmas  :                                        0.529
             Shft/esd:                                        -1.64
 O        moved  0.00A     sum(shift/e.s.d)**2 :    2.70

 Atomic parameter sum(shift/error)**2 for phase 4 :      2.85
 Calculated unit cell formula weight:   246.436, density:  6.131gm/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.:    0.12147                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.43368                                                                                                       
 Sigmas   :   0.128674                                                                                                       
 Shift/esd:       2.21                                                                                                       
 Wt. Frac.:    0.16068                                                                                                       
 Sigmas   :   0.121038E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.10798                                                                                                       
 Sigmas   :   0.252108                                                                                                       
 Shift/esd:      -3.50                                                                                                       
 Wt. Frac.:    0.42256                                                                                                       
 Sigmas   :   0.120429E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.86141                                                                                                       
 Sigmas   :   0.836324                                                                                                       
 Shift/esd:      -5.65                                                                                                       
 Wt. Frac.:    0.29530                                                                                                       
 Sigmas   :   0.196397E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     49.11

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.50967                                                                                                       
 Sigmas   :   0.105834                                                                                                       
 Shift/esd:      -1.42                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.03

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098590  9.098590  9.098590    90.000    90.000    90.000     753.221
 Sigmas   :  0.001379  0.001379  0.001379     0.000     0.000     0.000       0.343
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950989  4.950989  4.950989    90.000    90.000    90.000     121.360
 Sigmas   :  0.001227  0.001227  0.001227     0.000     0.000     0.000       0.090
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746022  4.746022 12.960489    90.000    90.000   120.000     252.820
 Sigmas   :  0.000251  0.000251  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    :  3.590758  3.590758  5.175847    90.000    90.000    90.000      66.735
 Sigmas   :  0.000528  0.000528  0.001248     0.000     0.000     0.000       0.016
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     37.22

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.073102E-01  -6.719744E-01   3.149829E-01  -1.488187E-01   9.213223E-02  -6.284049E-02
 Sigmas   :   9.152764E-03   1.733577E-02   1.565628E-02   1.472653E-02   1.350425E-02   1.245594E-02
 Shift/esd:           6.69          -4.80           1.34          -1.54           1.19          -1.79
 Param.   :           7              8              9             10
 Coeff.   :   2.026140E-02  -1.572885E-02  -5.442603E-04  -2.363453E-02
 Sigmas   :   1.109129E-02   1.074106E-02   8.500566E-03   6.227349E-03
 Shift/esd:           0.33          -0.35          -0.82          -2.59
 Background coef. sum(shift/error)**2 :     84.28

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 553:     229.93 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:23 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  13260.     0.1009 0.1008 0.1765 0.1499 0.0000 0.0000     0   0.148   0.989
 Powder totals     3729  13260.     0.1009 0.1008 0.1765 0.1499 0.0000 0.0000     0   0.148

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 554 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.3260E+04 ( 1.1108E+02)
 Reduced CHI**2 =  3.582     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.8375
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1530E-02      2.82

 The value of the determinant is  6.7882*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:  1.980gm/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    2.001
             Sigmas  :                                        0.482
             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: 11.340gm/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  0.353510    0.252
             Sigmas  :                            0.000431    0.098
             Shft/esd:                               -0.30     1.96
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    3.93

 O     (  2) Values  : 1.000  0.308911  0.000000  0.250000    0.326
             Sigmas  :        0.000712                        0.055
             Shft/esd:            0.29                         2.77
 O        moved  0.00A     sum(shift/e.s.d)**2 :    7.73

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :     11.66
 Calculated unit cell formula weight:   611.766, density:  4.018gm/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    3.837
             Sigmas  :                                        0.547
             Shft/esd:                                         0.34
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.691
             Sigmas  :                                        0.630
             Shft/esd:                                        -1.50
 O        moved  0.00A     sum(shift/e.s.d)**2 :    2.26

 Atomic parameter sum(shift/error)**2 for phase 4 :      2.37
 Calculated unit cell formula weight:   246.436, density:  6.132gm/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.:    0.12280                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.45375                                                                                                       
 Sigmas   :   0.110590                                                                                                       
 Shift/esd:       0.18                                                                                                       
 Wt. Frac.:    0.16471                                                                                                       
 Sigmas   :   0.104661E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.08834                                                                                                       
 Sigmas   :   0.183046                                                                                                       
 Shift/esd:      -0.11                                                                                                       
 Wt. Frac.:    0.42554                                                                                                       
 Sigmas   :   0.879398E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.51747                                                                                                       
 Sigmas   :   0.593755                                                                                                       
 Shift/esd:      -0.58                                                                                                       
 Wt. Frac.:    0.28694                                                                                                       
 Sigmas   :   0.142632E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.38

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.51427                                                                                                       
 Sigmas   :   0.829780E-01                                                                                                   
 Shift/esd:       0.06                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.099214  9.099214  9.099214    90.000    90.000    90.000     753.376
 Sigmas   :  0.001149  0.001149  0.001149     0.000     0.000     0.000       0.285
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.951019  4.951019  4.951019    90.000    90.000    90.000     121.362
 Sigmas   :  0.000818  0.000818  0.000818     0.000     0.000     0.000       0.060
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745660  4.745660 12.959122    90.000    90.000   120.000     252.755
 Sigmas   :  0.000255  0.000255  0.001286     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590825  3.590825  5.174985    90.000    90.000    90.000      66.726
 Sigmas   :  0.000648  0.000648  0.001522     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     33.70

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.051335E-01  -6.674808E-01   3.110981E-01  -1.447689E-01   8.871232E-02  -5.967933E-02
 Sigmas   :   7.118609E-03   1.345064E-02   1.216339E-02   1.144609E-02   1.053171E-02   9.723398E-03
 Shift/esd:          -0.31           0.33          -0.32           0.35          -0.32           0.33
 Param.   :           7              8              9             10
 Coeff.   :   1.817874E-02  -1.367211E-02  -1.520536E-03  -2.284972E-02
 Sigmas   :   8.678361E-03   8.400966E-03   6.662123E-03   4.871982E-03
 Shift/esd:          -0.24           0.24          -0.15           0.16
 Background coef. sum(shift/error)**2 :      0.81

 CPU times for matrix build     1.12 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 554:      72.47 Time:    1.12 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:24 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  12320.     0.0973 0.0984 0.1738 0.1482 0.0000 0.0000     0   0.154   0.989
 Powder totals     3729  12320.     0.0973 0.0984 0.1738 0.1482 0.0000 0.0000     0   0.154

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 555 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2320E+04 ( 1.0016E+02)
 Reduced CHI**2 =  3.328     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.4701
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1521E-02      2.82

 The value of the determinant is  7.7970*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:  1.980gm/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    2.029
             Sigmas  :                                        0.461
             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: 11.340gm/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  0.353427    0.396
             Sigmas  :                            0.000448    0.112
             Shft/esd:                               -0.19     1.29
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.70

 O     (  2) Values  : 1.000  0.309013  0.000000  0.250000    0.413
             Sigmas  :        0.000757                        0.060
             Shft/esd:            0.14                         1.45
 O        moved  0.00A     sum(shift/e.s.d)**2 :    2.11

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      3.81
 Calculated unit cell formula weight:   611.766, density:  4.019gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:26 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    3.919
             Sigmas  :                                        0.551
             Shft/esd:                                         0.15
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.168
             Sigmas  :                                        0.576
             Shft/esd:                                        -0.91
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.83

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.85
 Calculated unit cell formula weight:   246.436, density:  6.133gm/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.:    0.12295                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.45752                                                                                                       
 Sigmas   :   0.107053                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.16533                                                                                                       
 Sigmas   :   0.101358E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.10671                                                                                                       
 Sigmas   :   0.176947                                                                                                       
 Shift/esd:       0.10                                                                                                       
 Wt. Frac.:    0.42759                                                                                                       
 Sigmas   :   0.848078E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.42380                                                                                                       
 Sigmas   :   0.552555                                                                                                       
 Shift/esd:      -0.17                                                                                                       
 Wt. Frac.:    0.28413                                                                                                       
 Sigmas   :   0.133419E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.51536                                                                                                       
 Sigmas   :   0.800296E-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    :  9.099504  9.099504  9.099504    90.000    90.000    90.000     753.448
 Sigmas   :  0.001108  0.001108  0.001108     0.000     0.000     0.000       0.275
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.951023  4.951023  4.951023    90.000    90.000    90.000     121.363
 Sigmas   :  0.000778  0.000778  0.000778     0.000     0.000     0.000       0.057
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745374  4.745374 12.958162    90.000    90.000   120.000     252.706
 Sigmas   :  0.000255  0.000255  0.001295     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590805  3.590805  5.174460    90.000    90.000    90.000      66.719
 Sigmas   :  0.000619  0.000619  0.001448     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     18.69

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.036433E-01  -6.646779E-01   3.085963E-01  -1.426547E-01   8.687948E-02  -5.817524E-02
 Sigmas   :   6.819464E-03   1.286517E-02   1.164609E-02   1.097262E-02   1.012440E-02   9.356393E-03
 Shift/esd:          -0.22           0.22          -0.21           0.19          -0.18           0.16
 Param.   :           7              8              9             10
 Coeff.   :   1.704188E-02  -1.277201E-02  -2.234168E-03  -2.262638E-02
 Sigmas   :   8.362933E-03   8.092301E-03   6.426724E-03   4.693409E-03
 Shift/esd:          -0.14           0.11          -0.11           0.05
 Background coef. sum(shift/error)**2 :      0.28

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 555:      27.02 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:26 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  12050.     0.0962 0.0977 0.1730 0.1479 0.0000 0.0000     0   0.155   0.989
 Powder totals     3729  12050.     0.0962 0.0977 0.1730 0.1479 0.0000 0.0000     0   0.155

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 556 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2050E+04 ( 9.7021E+01)
 Reduced CHI**2 =  3.255     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.3287
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1516E-02      2.82

 The value of the determinant is  8.4350*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:  1.980gm/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    2.050
             Sigmas  :                                        0.459
             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: 11.340gm/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  0.353382    0.491
             Sigmas  :                            0.000462    0.121
             Shft/esd:                               -0.10     0.79
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.63

 O     (  2) Values  : 1.000  0.309050  0.000000  0.250000    0.456
             Sigmas  :        0.000785                        0.063
             Shft/esd:            0.05                         0.67
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.46

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      1.08
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:27 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    3.935
             Sigmas  :                                        0.548
             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    4.862
             Sigmas  :                                        0.541
             Shft/esd:                                        -0.56
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.32

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.32
 Calculated unit cell formula weight:   246.436, density:  6.133gm/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.:    0.12323                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.45931                                                                                                       
 Sigmas   :   0.106332                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.16592                                                                                                       
 Sigmas   :   0.100837E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.10957                                                                                                       
 Sigmas   :   0.176386                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.42881                                                                                                       
 Sigmas   :   0.845522E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.34278                                                                                                       
 Sigmas   :   0.534101                                                                                                       
 Shift/esd:      -0.15                                                                                                       
 Wt. Frac.:    0.28204                                                                                                       
 Sigmas   :   0.129635E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.51578                                                                                                       
 Sigmas   :   0.791752E-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    :  9.099629  9.099629  9.099629    90.000    90.000    90.000     753.479
 Sigmas   :  0.001096  0.001096  0.001096     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:27 2012 Page  20

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.951016  4.951016  4.951016    90.000    90.000    90.000     121.362
 Sigmas   :  0.000770  0.000770  0.000770     0.000     0.000     0.000       0.057
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745152  4.745152 12.957508    90.000    90.000   120.000     252.669
 Sigmas   :  0.000257  0.000257  0.001306     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590749  3.590749  5.174129    90.000    90.000    90.000      66.713
 Sigmas   :  0.000600  0.000600  0.001401     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     10.44

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.030026E-01  -6.635805E-01   3.075849E-01  -1.420195E-01   8.631300E-02  -5.778011E-02
 Sigmas   :   6.721270E-03   1.267065E-02   1.147720E-02   1.082317E-02   1.000253E-02   9.248207E-03
 Shift/esd:          -0.10           0.09          -0.09           0.06          -0.06           0.04
 Param.   :           7              8              9             10
 Coeff.   :   1.667100E-02  -1.257510E-02  -2.579655E-03  -2.263847E-02
 Sigmas   :   8.271343E-03   8.001284E-03   6.359135E-03   4.640307E-03
 Shift/esd:          -0.04           0.02          -0.05           0.00
 Background coef. sum(shift/error)**2 :      0.04

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 556:      10.00 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:27 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  11969.     0.0959 0.0976 0.1727 0.1478 0.0000 0.0000     0   0.155   0.989
 Powder totals     3729  11969.     0.0959 0.0976 0.1727 0.1478 0.0000 0.0000     0   0.155

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 557 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1969E+04 ( 9.6074E+01)
 Reduced CHI**2 =  3.233     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.2897
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1512E-02      2.82

 The value of the determinant is  8.8687*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:  1.980gm/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    2.064
             Sigmas  :                                        0.461
             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: 11.340gm/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  0.353361    0.550
             Sigmas  :                            0.000472    0.128
             Shft/esd:                               -0.04     0.46
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 O     (  2) Values  : 1.000  0.309060  0.000000  0.250000    0.474
             Sigmas  :        0.000801                        0.065
             Shft/esd:            0.01                         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 :      0.30
 Calculated unit cell formula weight:   611.766, density:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:28 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    3.921
             Sigmas  :                                        0.546
             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    4.674
             Sigmas  :                                        0.523
             Shft/esd:                                        -0.36
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.13
 Calculated unit cell formula weight:   246.436, density:  6.134gm/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.:    0.12349                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.46021                                                                                                       
 Sigmas   :   0.106322                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.16637                                                                                                       
 Sigmas   :   0.100986E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.10780                                                                                                       
 Sigmas   :   0.176367                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.42957                                                                                                       
 Sigmas   :   0.846097E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.28136                                                                                                       
 Sigmas   :   0.522665                                                                                                       
 Shift/esd:      -0.12                                                                                                       
 Wt. Frac.:    0.28056                                                                                                       
 Sigmas   :   0.127392E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.51609                                                                                                       
 Sigmas   :   0.789219E-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    :  9.099676  9.099676  9.099676    90.000    90.000    90.000     753.491
 Sigmas   :  0.001093  0.001093  0.001093     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.951008  4.951008  4.951008    90.000    90.000    90.000     121.361
 Sigmas   :  0.000768  0.000768  0.000768     0.000     0.000     0.000       0.056
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744980  4.744980 12.957060    90.000    90.000   120.000     252.642
 Sigmas   :  0.000258  0.000258  0.001316     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590681  3.590681  5.173904    90.000    90.000    90.000      66.707
 Sigmas   :  0.000592  0.000592  0.001380     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      5.96

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.027203E-01  -6.631379E-01   3.071741E-01  -1.418651E-01   8.616686E-02  -5.770459E-02
 Sigmas   :   6.687223E-03   1.260211E-02   1.141907E-02   1.077349E-02   9.965033E-03   9.215296E-03
 Shift/esd:          -0.04           0.04          -0.04           0.01          -0.01           0.01
 Param.   :           7              8              9             10
 Coeff.   :   1.654892E-02  -1.254872E-02  -2.755536E-03  -2.268325E-02
 Sigmas   :   8.244094E-03   7.973469E-03   6.339392E-03   4.623831E-03
 Shift/esd:          -0.01           0.00          -0.03          -0.01
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.15 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 557:       4.11 Time:    1.15 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:28 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  11941.     0.0958 0.0976 0.1727 0.1479 0.0000 0.0000     0   0.154   0.989
 Powder totals     3729  11941.     0.0958 0.0976 0.1727 0.1479 0.0000 0.0000     0   0.154

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 558 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1941E+04 ( 9.5752E+01)
 Reduced CHI**2 =  3.226     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.2800
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1509E-02      2.82

 The value of the determinant is  9.1508*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:  1.980gm/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    2.073
             Sigmas  :                                        0.462
             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: 11.340gm/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  0.353354    0.584
             Sigmas  :                            0.000479    0.132
             Shft/esd:                               -0.01     0.26
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 O     (  2) Values  : 1.000  0.309061  0.000000  0.250000    0.482
             Sigmas  :        0.000810                        0.066
             Shft/esd:            0.00                         0.11
 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 :      0.08
 Calculated unit cell formula weight:   611.766, density:  4.021gm/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    3.893
             Sigmas  :                                        0.542
             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    4.555
             Sigmas  :                                        0.511
             Shft/esd:                                        -0.23
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.135gm/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.:    0.12370                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.46069                                                                                                       
 Sigmas   :   0.106424                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.16671                                                                                                       
 Sigmas   :   0.101214E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.10543                                                                                                       
 Sigmas   :   0.176359                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.43010                                                                                                       
 Sigmas   :   0.846707E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.23579                                                                                                       
 Sigmas   :   0.514688                                                                                                       
 Shift/esd:      -0.09                                                                                                       
 Wt. Frac.:    0.27949                                                                                                       
 Sigmas   :   0.125847E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.51632                                                                                                       
 Sigmas   :   0.788374E-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    :  9.099686  9.099686  9.099686    90.000    90.000    90.000     753.493
 Sigmas   :  0.001092  0.001092  0.001092     0.000     0.000     0.000       0.271
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.951000  4.951000  4.951000    90.000    90.000    90.000     121.361
 Sigmas   :  0.000768  0.000768  0.000768     0.000     0.000     0.000       0.056
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744849  4.744849 12.956750    90.000    90.000   120.000     252.622
 Sigmas   :  0.000259  0.000259  0.001322     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590613  3.590613  5.173744    90.000    90.000    90.000      66.703
 Sigmas   :  0.000587  0.000587  0.001368     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.46

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.025764E-01  -6.629221E-01   3.069796E-01  -1.418387E-01   8.613932E-02  -5.770256E-02
 Sigmas   :   6.674325E-03   1.257561E-02   1.139716E-02   1.075512E-02   9.952310E-03   9.204096E-03
 Shift/esd:          -0.02           0.02          -0.02           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.650192E-02  -1.255216E-02  -2.852035E-03  -2.271825E-02
 Sigmas   :   8.235035E-03   7.963905E-03   6.332963E-03   4.618021E-03
 Shift/esd:          -0.01           0.00          -0.02          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.11 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 558:       1.91 Time:    1.11 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:29 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  11930.     0.0957 0.0976 0.1727 0.1481 0.0000 0.0000     0   0.154   0.989
 Powder totals     3729  11930.     0.0957 0.0976 0.1727 0.1481 0.0000 0.0000     0   0.154

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 559 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1930E+04 ( 9.5623E+01)
 Reduced CHI**2 =  3.223     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.2773
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1508E-02      2.82

 The value of the determinant is  9.3333*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:  1.980gm/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    2.078
             Sigmas  :                                        0.464
             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: 11.340gm/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  0.353354    0.603
             Sigmas  :                            0.000482    0.134
             Shft/esd:                                0.00     0.14
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.309059  0.000000  0.250000    0.484
             Sigmas  :        0.000813                        0.066
             Shft/esd:            0.00                         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 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:30 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    3.863
             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    4.477
             Sigmas  :                                        0.504
             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 :      0.03
 Calculated unit cell formula weight:   246.436, density:  6.135gm/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.:    0.12386                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.46098                                                                                                       
 Sigmas   :   0.106514                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.16696                                                                                                       
 Sigmas   :   0.101399E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.10343                                                                                                       
 Sigmas   :   0.176325                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.43048                                                                                                       
 Sigmas   :   0.847058E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.20210                                                                                                       
 Sigmas   :   0.508885                                                                                                       
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.27870                                                                                                       
 Sigmas   :   0.124723E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.51646                                                                                                       
 Sigmas   :   0.788059E-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    :  9.099680  9.099680  9.099680    90.000    90.000    90.000     753.491
 Sigmas   :  0.001092  0.001092  0.001092     0.000     0.000     0.000       0.271
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950994  4.950994  4.950994    90.000    90.000    90.000     121.360
 Sigmas   :  0.000768  0.000768  0.000768     0.000     0.000     0.000       0.056
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744749  4.744749 12.956533    90.000    90.000   120.000     252.607
 Sigmas   :  0.000260  0.000260  0.001325     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590550  3.590550  5.173626    90.000    90.000    90.000      66.699
 Sigmas   :  0.000584  0.000584  0.001360     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.03

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.024901E-01  -6.627901E-01   3.068685E-01  -1.418403E-01   8.614273E-02  -5.771239E-02
 Sigmas   :   6.669039E-03   1.256451E-02   1.138813E-02   1.074750E-02   9.947373E-03   9.199622E-03
 Shift/esd:          -0.01           0.01          -0.01           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.647997E-02  -1.255666E-02  -2.907726E-03  -2.274062E-02
 Sigmas   :   8.231437E-03   7.960012E-03   6.330437E-03   4.615584E-03
 Shift/esd:           0.00           0.00          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.12 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 559:       0.98 Time:    1.12 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:30 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  11925.     0.0957 0.0977 0.1728 0.1482 0.0000 0.0000     0   0.154   0.989
 Powder totals     3729  11925.     0.0957 0.0977 0.1728 0.1482 0.0000 0.0000     0   0.154

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 560 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1925E+04 ( 9.5563E+01)
 Reduced CHI**2 =  3.221     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.2761
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1507E-02      2.82

 The value of the determinant is  9.4538*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:  1.980gm/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    2.081
             Sigmas  :                                        0.464
             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: 11.340gm/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  0.353357    0.614
             Sigmas  :                            0.000484    0.136
             Shft/esd:                                0.01     0.08
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.309058  0.000000  0.250000    0.484
             Sigmas  :        0.000815                        0.067
             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 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.022gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:31 2012 Page  31


 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    3.835
             Sigmas  :                                        0.536
             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    4.426
             Sigmas  :                                        0.499
             Shft/esd:                                        -0.10
 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:  6.135gm/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.:    0.12398                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.46117                                                                                                       
 Sigmas   :   0.106576                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.16714                                                                                                       
 Sigmas   :   0.101533E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.10190                                                                                                       
 Sigmas   :   0.176279                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.43077                                                                                                       
 Sigmas   :   0.847228E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.17703                                                                                                       
 Sigmas   :   0.504594                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.27812                                                                                                       
 Sigmas   :   0.123891E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.51652                                                                                                       
 Sigmas   :   0.787915E-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    :  9.099668  9.099668  9.099668    90.000    90.000    90.000     753.488
 Sigmas   :  0.001091  0.001091  0.001091     0.000     0.000     0.000       0.271
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:31 2012 Page  32

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950988  4.950988  4.950988    90.000    90.000    90.000     121.360
 Sigmas   :  0.000768  0.000768  0.000768     0.000     0.000     0.000       0.056
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744672  4.744672 12.956381    90.000    90.000   120.000     252.596
 Sigmas   :  0.000260  0.000260  0.001326     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590493  3.590493  5.173536    90.000    90.000    90.000      66.695
 Sigmas   :  0.000581  0.000581  0.001355     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.20

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.024318E-01  -6.626964E-01   3.067949E-01  -1.418460E-01   8.615284E-02  -5.772180E-02
 Sigmas   :   6.666759E-03   1.255961E-02   1.138420E-02   1.074402E-02   9.945224E-03   9.197551E-03
 Shift/esd:          -0.01           0.01          -0.01           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.646761E-02  -1.255852E-02  -2.940854E-03  -2.275408E-02
 Sigmas   :   8.229745E-03   7.958163E-03   6.329227E-03   4.614385E-03
 Shift/esd:           0.00           0.00          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 560:       0.54 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:31 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  11922.     0.0957 0.0977 0.1729 0.1484 0.0000 0.0000     0   0.154   0.989
 Powder totals     3729  11922.     0.0957 0.0977 0.1729 0.1484 0.0000 0.0000     0   0.154

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 561 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1922E+04 ( 9.5531E+01)
 Reduced CHI**2 =  3.220     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.2754
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1506E-02      2.82

 The value of the determinant is  9.5348*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:  1.980gm/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    2.083
             Sigmas  :                                        0.465
             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: 11.340gm/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  0.353362    0.619
             Sigmas  :                            0.000485    0.136
             Shft/esd:                                0.01     0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309056  0.000000  0.250000    0.483
             Sigmas  :        0.000815                        0.067
             Shft/esd:            0.00                        -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:  4.022gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:33 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    3.811
             Sigmas  :                                        0.533
             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    4.390
             Sigmas  :                                        0.495
             Shft/esd:                                        -0.07
 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:  6.136gm/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.:    0.12407                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.46128                                                                                                       
 Sigmas   :   0.106615                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.16727                                                                                                       
 Sigmas   :   0.101627E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.10081                                                                                                       
 Sigmas   :   0.176236                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.43098                                                                                                       
 Sigmas   :   0.847308E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.15825                                                                                                       
 Sigmas   :   0.501408                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.27768                                                                                                       
 Sigmas   :   0.123272E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.51651                                                                                                       
 Sigmas   :   0.787857E-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    :  9.099654  9.099654  9.099654    90.000    90.000    90.000     753.485
 Sigmas   :  0.001091  0.001091  0.001091     0.000     0.000     0.000       0.271
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:33 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950984  4.950984  4.950984    90.000    90.000    90.000     121.360
 Sigmas   :  0.000768  0.000768  0.000768     0.000     0.000     0.000       0.056
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744613  4.744613 12.956273    90.000    90.000   120.000     252.588
 Sigmas   :  0.000260  0.000260  0.001326     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590443  3.590443  5.173465    90.000    90.000    90.000      66.693
 Sigmas   :  0.000580  0.000580  0.001352     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.72

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.023896E-01  -6.626244E-01   3.067418E-01  -1.418505E-01   8.616362E-02  -5.772874E-02
 Sigmas   :   6.665821E-03   1.255758E-02   1.138254E-02   1.074245E-02   9.944268E-03   9.196538E-03
 Shift/esd:          -0.01           0.01           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.646012E-02  -1.255824E-02  -2.961017E-03  -2.276186E-02
 Sigmas   :   8.228876E-03   7.957220E-03   6.328580E-03   4.613744E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 561:       0.31 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:33 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  11921.     0.0957 0.0977 0.1730 0.1485 0.0000 0.0000     0   0.154   0.989
 Powder totals     3729  11921.     0.0957 0.0977 0.1730 0.1485 0.0000 0.0000     0   0.154

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 562 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1921E+04 ( 9.5515E+01)
 Reduced CHI**2 =  3.220     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.2749
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1506E-02      2.82

 The value of the determinant is  9.5915*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:  1.980gm/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    2.084
             Sigmas  :                                        0.465
             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: 11.340gm/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  0.353366    0.622
             Sigmas  :                            0.000486    0.137
             Shft/esd:                                0.01     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309055  0.000000  0.250000    0.482
             Sigmas  :        0.000815                        0.067
             Shft/esd:            0.00                        -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:  4.022gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:34 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    3.790
             Sigmas  :                                        0.530
             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    4.366
             Sigmas  :                                        0.493
             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:  6.136gm/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.:    0.12413                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.46138                                                                                                       
 Sigmas   :   0.106639                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.16737                                                                                                       
 Sigmas   :   0.101692E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.10005                                                                                                       
 Sigmas   :   0.176201                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.43115                                                                                                       
 Sigmas   :   0.847343E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.14412                                                                                                       
 Sigmas   :   0.499021                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.27734                                                                                                       
 Sigmas   :   0.122807E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.51645                                                                                                       
 Sigmas   :   0.787822E-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    :  9.099642  9.099642  9.099642    90.000    90.000    90.000     753.482
 Sigmas   :  0.001091  0.001091  0.001091     0.000     0.000     0.000       0.271
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:22:34 2012 Page  38

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950981  4.950981  4.950981    90.000    90.000    90.000     121.360
 Sigmas   :  0.000768  0.000768  0.000768     0.000     0.000     0.000       0.056
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744568  4.744568 12.956197    90.000    90.000   120.000     252.581
 Sigmas   :  0.000260  0.000260  0.001326     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590400  3.590400  5.173410    90.000    90.000    90.000      66.690
 Sigmas   :  0.000578  0.000578  0.001349     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.43

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.023582E-01  -6.625678E-01   3.067019E-01  -1.418534E-01   8.617302E-02  -5.773394E-02
 Sigmas   :   6.665504E-03   1.255675E-02   1.138189E-02   1.074171E-02   9.943825E-03   9.195996E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.645496E-02  -1.255707E-02  -2.973687E-03  -2.276646E-02
 Sigmas   :   8.228376E-03   7.956694E-03   6.328196E-03   4.613382E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.12 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 562:       0.18 Time:    1.12 sec

----------------------------------------------
     Archiving SOD_25TNS_FL.EXP as SOD_25TNS_FL.O04
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 17:23:22 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_25TNS_FL.EXP
 The last history record is :
     HSTRY223 EXPGUI 1219 1219 (4 changes) -- 11/12/12 17:23:21                  
 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 17:23:22 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 17:23:22 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 2.1   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 0.6   3
 O       2 O          18 2(100)  1.0000   0 0.3091   4 0.0000   0 0.2500   0 0.5   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 17:23:22 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 4.4   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   
    9.099642   9.099642   9.099642   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   :   1.20768E-02   8   1.20768E-02   9   1.20768E-02   A  -2.93900E-10   0  -2.93900E-10   0  -2.93900E-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   
    4.950981   4.950981   4.950981   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   :   4.07960E-02   B   4.07960E-02   C   4.07960E-02   D  -9.92808E-10   0  -9.92808E-10   0  -9.92808E-10   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   
    4.744568   4.744568  12.956197   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   :   5.92305E-02   E   5.92305E-02   F   5.95724E-03  10   5.92305E-02  11  -7.91779E-10   0  -7.91779E-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   
    3.590400   3.590400   5.173410   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   :   7.75737E-02  12   7.75737E-02  13   3.73634E-02  14  -1.88783E-09   0  -1.31017E-09   0  -1.31017E-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:    1.4614      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.1001      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    8.1441      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.5165      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  Nov 12 17:23:22 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:
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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  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
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:22 2012 Page   8


 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.  : 0.90236E+00  1D-0.66257E+00  1E 0.30670E+00  1F-0.14185E+00  20 0.86173E-01  21-0.57734E-01  22
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.16455E-01  23-0.12557E-01  24-0.29737E-02  25-0.22767E-01  26

 The constraint matrix has     38 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:22 2012 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  3729  11920.     0.0957 0.0978 0.1730 0.1486 0.0000 0.0000     0   0.154   0.989
 Powder totals     3729  11920.     0.0957 0.0978 0.1730 0.1486 0.0000 0.0000     0   0.154

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 563 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1920E+04 ( 9.5604E+01)
 Reduced CHI**2 =  3.223     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.2746
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1406E-02      2.85

 The value of the determinant is  4.4914*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:  1.980gm/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    2.098
             Sigmas  :                                        0.468
             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: 11.340gm/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  0.353612    0.460
             Sigmas  :                            0.000487    0.137
             Shft/esd:                                0.51    -1.18
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.65

 O     (  2) Values  : 1.000  0.308845  0.000000  0.250000    0.350
             Sigmas  :        0.000817                        0.067
             Shft/esd:           -0.26                        -1.96
 O        moved  0.00A     sum(shift/e.s.d)**2 :    3.92

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      5.57
 Calculated unit cell formula weight:   611.766, density:  4.022gm/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    3.320
             Sigmas  :                                        0.530
             Shft/esd:                                        -0.89
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.79

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.503
             Sigmas  :                                        0.492
             Shft/esd:                                         0.28
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.86
 Calculated unit cell formula weight:   246.436, density:  6.136gm/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.:    0.11677                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.39756                                                                                                       
 Sigmas   :   0.110297                                                                                                       
 Shift/esd:      -0.58                                                                                                       
 Wt. Frac.:    0.15057                                                                                                       
 Sigmas   :   0.100940E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.63566                                                                                                       
 Sigmas   :   0.196027                                                                                                       
 Shift/esd:       2.73                                                                                                       
 Wt. Frac.:    0.44818                                                                                                       
 Sigmas   :   0.860241E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.88009                                                                                                       
 Sigmas   :   0.519967                                                                                                       
 Shift/esd:       1.42                                                                                                       
 Wt. Frac.:    0.28447                                                                                                       
 Sigmas   :   0.119186E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      9.80

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.46625                                                                                                       
 Sigmas   :   0.886052E-01                                                                                                   
 Shift/esd:      -0.57                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.32

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.099438  9.099438  9.099438    90.000    90.000    90.000     753.431
 Sigmas   :  0.001096  0.001096  0.001096     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950744  4.950744  4.950744    90.000    90.000    90.000     121.342
 Sigmas   :  0.000774  0.000774  0.000774     0.000     0.000     0.000       0.057
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744777  4.744777 12.957161    90.000    90.000   120.000     252.622
 Sigmas   :  0.000261  0.000261  0.001329     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590104  3.590104  5.174891    90.000    90.000    90.000      66.698
 Sigmas   :  0.000580  0.000580  0.001358     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     18.18

 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  5.899E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.343E+01                                                       
 Shift/esd:                                                   2.40                                                       
 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   :                                              1.782E+01                                                       
 Shift/esd:                                                  -5.57                                                       
 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  1.051E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.585E+00                                                       
 Shift/esd:                                                  34.74                                                       
 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  1.097E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.225E+00                                                       
 Shift/esd:                                                  14.49                                                       
 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 :   1453.80

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.879472E-01  -6.423330E-01   2.998028E-01  -1.424255E-01   8.546721E-02  -5.608912E-02
 Sigmas   :   6.692910E-03   1.257971E-02   1.140359E-02   1.074835E-02   9.954762E-03   9.206573E-03
 Shift/esd:          -2.15           1.61          -0.60          -0.05          -0.07           0.18
 Param.   :           7              8              9             10
 Coeff.   :   1.655606E-02  -1.546641E-02  -3.750938E-03  -2.159797E-02
 Sigmas   :   8.238878E-03   7.973171E-03   6.350636E-03   4.628064E-03
 Shift/esd:           0.01          -0.36          -0.12           0.25
 Background coef. sum(shift/error)**2 :      7.84

 CPU times for matrix build     1.20 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 563:    1508.50 Time:    1.20 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  8559.9     0.0811 0.0870 0.1336 0.1241 0.0000 0.0000     0   0.187   0.988
 Powder totals     3729  8559.9     0.0811 0.0870 0.1336 0.1241 0.0000 0.0000     0   0.187

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 564 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.5599E+03 ( 5.6533E+01)
 Reduced CHI**2 =  2.315     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1815
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1270E-02      2.90

 The value of the determinant is  2.8150*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:  1.980gm/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    2.062
             Sigmas  :                                        0.404
             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: 11.342gm/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  0.353786    0.307
             Sigmas  :                            0.000382    0.105
             Shft/esd:                                0.46    -1.45
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    2.32

 O     (  2) Values  : 1.000  0.308712  0.000000  0.250000    0.253
             Sigmas  :        0.000648                        0.053
             Shft/esd:           -0.21                        -1.84
 O        moved  0.00A     sum(shift/e.s.d)**2 :    3.42

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      5.74
 Calculated unit cell formula weight:   611.766, density:  4.021gm/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    2.899
             Sigmas  :                                        0.409
             Shft/esd:                                        -1.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    1.06

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.769
             Sigmas  :                                        0.417
             Shft/esd:                                         0.64
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.40

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.47
 Calculated unit cell formula weight:   246.436, density:  6.135gm/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.:    0.11152                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.45269                                                                                                       
 Sigmas   :   0.918993E-01                                                                                                   
 Shift/esd:       0.60                                                                                                       
 Wt. Frac.:    0.14947                                                                                                       
 Sigmas   :   0.804231E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.93421                                                                                                       
 Sigmas   :   0.189741                                                                                                       
 Shift/esd:       1.57                                                                                                       
 Wt. Frac.:    0.45069                                                                                                       
 Sigmas   :   0.791576E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.42421                                                                                                       
 Sigmas   :   0.477073                                                                                                       
 Shift/esd:       1.14                                                                                                       
 Wt. Frac.:    0.28832                                                                                                       
 Sigmas   :   0.103873E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      4.14

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.45009                                                                                                       
 Sigmas   :   0.770454E-01                                                                                                   
 Shift/esd:      -0.21                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.04

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.099113  9.099113  9.099113    90.000    90.000    90.000     753.350
 Sigmas   :  0.001011  0.001011  0.001011     0.000     0.000     0.000       0.251
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950665  4.950665  4.950665    90.000    90.000    90.000     121.336
 Sigmas   :  0.000598  0.000598  0.000598     0.000     0.000     0.000       0.044
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744974  4.744974 12.958128    90.000    90.000   120.000     252.662
 Sigmas   :  0.000248  0.000248  0.001252     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589529  3.589529  5.177532    90.000    90.000    90.000      66.711
 Sigmas   :  0.000586  0.000586  0.001315     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     35.31

 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  8.114E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.352E+01                                                       
 Shift/esd:                                                   3.28                                                       
 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 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   :                                              1.044E+01                                                       
 Shift/esd:                                                  -2.67                                                       
 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  1.786E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              4.420E+00                                                       
 Shift/esd:                                                  33.23                                                       
 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:           
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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  1.968E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.229E+01                                                       
 Shift/esd:                                                  14.17                                                       
 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 :   1322.90

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.781437E-01  -6.278955E-01   2.972225E-01  -1.401189E-01   8.407643E-02  -5.406570E-02
 Sigmas   :   5.745742E-03   1.080305E-02   9.755240E-03   9.158260E-03   8.452249E-03   7.807957E-03
 Shift/esd:          -1.71           1.34          -0.26           0.25          -0.16           0.26
 Param.   :           7              8              9             10
 Coeff.   :   1.708471E-02  -1.451648E-02  -1.670425E-03  -1.953268E-02
 Sigmas   :   6.981696E-03   6.753449E-03   5.384556E-03   3.930497E-03
 Shift/esd:           0.08           0.14           0.39           0.53
 Background coef. sum(shift/error)**2 :      5.38

 CPU times for matrix build     1.19 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 564:    1386.73 Time:    1.19 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:24 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  6356.5     0.0699 0.0782 0.1032 0.1036 0.0000 0.0000     0   0.235   0.988
 Powder totals     3729  6356.5     0.0699 0.0782 0.1032 0.1036 0.0000 0.0000     0   0.235

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 565 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.3565E+03 ( 3.0912E+01)
 Reduced CHI**2 =  1.719     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1441
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1093E-02      2.96

 The value of the determinant is  1.7456*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:  1.980gm/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    2.002
             Sigmas  :                                        0.333
             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: 11.342gm/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  0.353885    0.182
             Sigmas  :                            0.000315    0.084
             Shft/esd:                                0.31    -1.47
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    2.27

 O     (  2) Values  : 1.000  0.308605  0.000000  0.250000    0.187
             Sigmas  :        0.000541                        0.044
             Shft/esd:           -0.20                        -1.51
 O        moved  0.00A     sum(shift/e.s.d)**2 :    2.31

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      4.58
 Calculated unit cell formula weight:   611.766, density:  4.021gm/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    2.626
             Sigmas  :                                        0.325
             Shft/esd:                                        -0.84
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.71

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.090
             Sigmas  :                                        0.369
             Shft/esd:                                         0.87
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.76

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.47
 Calculated unit cell formula weight:   246.436, density:  6.134gm/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.:    0.10829                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.45645                                                                                                       
 Sigmas   :   0.806510E-01                                                                                                   
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.14551                                                                                                       
 Sigmas   :   0.688525E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.10283                                                                                                       
 Sigmas   :   0.177276                                                                                                       
 Shift/esd:       0.95                                                                                                       
 Wt. Frac.:    0.45006                                                                                                       
 Sigmas   :   0.718959E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.96872                                                                                                       
 Sigmas   :   0.438411                                                                                                       
 Shift/esd:       1.24                                                                                                       
 Wt. Frac.:    0.29614                                                                                                       
 Sigmas   :   0.916697E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.45

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.44335                                                                                                       
 Sigmas   :   0.683844E-01                                                                                                   
 Shift/esd:      -0.10                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098748  9.098748  9.098748    90.000    90.000    90.000     753.260
 Sigmas   :  0.000943  0.000943  0.000943     0.000     0.000     0.000       0.234
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950667  4.950667  4.950667    90.000    90.000    90.000     121.336
 Sigmas   :  0.000497  0.000497  0.000497     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745254  4.745254 12.959134    90.000    90.000   120.000     252.712
 Sigmas   :  0.000235  0.000235  0.001182     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589059  3.589059  5.179925    90.000    90.000    90.000      66.724
 Sigmas   :  0.000584  0.000584  0.001290     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     40.69

 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  1.012E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.388E+01                                                       
 Shift/esd:                                                   2.89                                                       
 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   :                                              8.664E+00                                                       
 Shift/esd:                                                  -2.74                                                       
 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  2.484E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.015E+00                                                       
 Shift/esd:                                                  27.85                                                       
 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:           
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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  3.005E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.576E+01                                                       
 Shift/esd:                                                  13.16                                                       
 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 :    964.60

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.711258E-01  -6.172862E-01   2.948110E-01  -1.378099E-01   8.255000E-02  -5.193626E-02
 Sigmas   :   5.025278E-03   9.455374E-03   8.505338E-03   7.949837E-03   7.306223E-03   6.739408E-03
 Shift/esd:          -1.40           1.12          -0.28           0.29          -0.21           0.32
 Param.   :           7              8              9             10
 Coeff.   :   1.711670E-02  -1.390526E-02  -2.489379E-04  -1.755251E-02
 Sigmas   :   6.018491E-03   5.824294E-03   4.651211E-03   3.398885E-03
 Shift/esd:           0.01           0.10           0.31           0.58
 Background coef. sum(shift/error)**2 :      3.96

 CPU times for matrix build     1.15 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 565:    1020.91 Time:    1.17 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  5147.4     0.0629 0.0719 0.0839 0.0893 0.0000 0.0000     0   0.282   0.988
 Powder totals     3729  5147.4     0.0629 0.0719 0.0839 0.0893 0.0000 0.0000     0   0.282

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 566 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.1474E+03 ( 1.6853E+01)
 Reduced CHI**2 =  1.392     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1232
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9848E-03      3.01

 The value of the determinant is  1.1143*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:  1.980gm/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    1.952
             Sigmas  :                                        0.294
             Shft/esd:                                        -0.17
 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: 11.342gm/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  0.353926    0.096
             Sigmas  :                            0.000275    0.072
             Shft/esd:                                0.15    -1.21
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.48

 O     (  2) Values  : 1.000  0.308533  0.000000  0.250000    0.145
             Sigmas  :        0.000479                        0.039
             Shft/esd:           -0.15                        -1.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.16

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      2.63
 Calculated unit cell formula weight:   611.766, density:  4.020gm/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    2.500
             Sigmas  :                                        0.276
             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    5.413
             Sigmas  :                                        0.340
             Shft/esd:                                         0.95
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.90

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.11
 Calculated unit cell formula weight:   246.436, density:  6.133gm/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.:    0.10583                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.46410                                                                                                       
 Sigmas   :   0.727006E-01                                                                                                   
 Shift/esd:       0.11                                                                                                       
 Wt. Frac.:    0.14296                                                                                                       
 Sigmas   :   0.608401E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.20483                                                                                                       
 Sigmas   :   0.167784                                                                                                       
 Shift/esd:       0.61                                                                                                       
 Wt. Frac.:    0.44722                                                                                                       
 Sigmas   :   0.668486E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.4701                                                                                                       
 Sigmas   :   0.420338                                                                                                       
 Shift/esd:       1.19                                                                                                       
 Wt. Frac.:    0.30399                                                                                                       
 Sigmas   :   0.849417E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.80

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.43422                                                                                                       
 Sigmas   :   0.630106E-01                                                                                                   
 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    :  9.098447  9.098447  9.098447    90.000    90.000    90.000     753.185
 Sigmas   :  0.000902  0.000902  0.000902     0.000     0.000     0.000       0.224
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950680  4.950680  4.950680    90.000    90.000    90.000     121.337
 Sigmas   :  0.000444  0.000444  0.000444     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745588  4.745588 12.960032    90.000    90.000   120.000     252.765
 Sigmas   :  0.000227  0.000227  0.001142     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588905  3.588905  5.181396    90.000    90.000    90.000      66.738
 Sigmas   :  0.000589  0.000589  0.001315     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     35.41

 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  1.139E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.423E+01                                                       
 Shift/esd:                                                   1.78                                                       
 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   :                                              7.725E+00                                                       
 Shift/esd:                                                  -2.84                                                       
 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:           

 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  3.042E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.468E+00                                                       
 Shift/esd:                                                  20.41                                                       
 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:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:26 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  4.069E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.969E+01                                                       
 Shift/esd:                                                  10.81                                                       
 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 :    544.81

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.671308E-01  -6.109062E-01   2.936014E-01  -1.358550E-01   8.129425E-02  -5.042600E-02
 Sigmas   :   4.584339E-03   8.635382E-03   7.740359E-03   7.208462E-03   6.597538E-03   6.077715E-03
 Shift/esd:          -0.87           0.74          -0.16           0.27          -0.19           0.25
 Param.   :           7              8              9             10
 Coeff.   :   1.699040E-02  -1.317117E-02   1.088791E-03  -1.585573E-02
 Sigmas   :   5.418898E-03   5.247179E-03   4.196475E-03   3.071329E-03
 Shift/esd:          -0.02           0.14           0.32           0.55
 Background coef. sum(shift/error)**2 :      1.93

 CPU times for matrix build     1.20 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 566:     580.52 Time:    1.20 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:26 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  4569.6     0.0592 0.0685 0.0736 0.0818 0.0000 0.0000     0   0.315   0.987
 Powder totals     3729  4569.6     0.0592 0.0685 0.0736 0.0818 0.0000 0.0000     0   0.315

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 567 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.5696E+03 ( 1.0135E+01)
 Reduced CHI**2 =  1.236     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1113
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9226E-03      3.03

 The value of the determinant is  7.5303*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:  1.980gm/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    1.927
             Sigmas  :                                        0.272
             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: 11.342gm/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  0.353936    0.041
             Sigmas  :                            0.000256    0.065
             Shft/esd:                                0.04    -0.84
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.71

 O     (  2) Values  : 1.000  0.308498  0.000000  0.250000    0.121
             Sigmas  :        0.000449                        0.037
             Shft/esd:           -0.08                        -0.67
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.46

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      1.17
 Calculated unit cell formula weight:   611.766, density:  4.019gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:28 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    2.481
             Sigmas  :                                        0.252
             Shft/esd:                                        -0.08
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.713
             Sigmas  :                                        0.329
             Shft/esd:                                         0.91
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.83

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.84
 Calculated unit cell formula weight:   246.436, density:  6.132gm/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.:    0.10411                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.47194                                                                                                       
 Sigmas   :   0.686735E-01                                                                                                   
 Shift/esd:       0.11                                                                                                       
 Wt. Frac.:    0.14139                                                                                                       
 Sigmas   :   0.566377E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.26009                                                                                                       
 Sigmas   :   0.163283                                                                                                       
 Shift/esd:       0.34                                                                                                       
 Wt. Frac.:    0.44385                                                                                                       
 Sigmas   :   0.643857E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.8769                                                                                                       
 Sigmas   :   0.420140                                                                                                       
 Shift/esd:       0.97                                                                                                       
 Wt. Frac.:    0.31065                                                                                                       
 Sigmas   :   0.827188E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.07

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.42701                                                                                                       
 Sigmas   :   0.602215E-01                                                                                                   
 Shift/esd:      -0.12                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098244  9.098244  9.098244    90.000    90.000    90.000     753.135
 Sigmas   :  0.000882  0.000882  0.000882     0.000     0.000     0.000       0.219
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950686  4.950686  4.950686    90.000    90.000    90.000     121.338
 Sigmas   :  0.000415  0.000415  0.000415     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745903  4.745903 12.960753    90.000    90.000   120.000     252.813
 Sigmas   :  0.000225  0.000225  0.001132     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589016  3.589016  5.181954    90.000    90.000    90.000      66.749
 Sigmas   :  0.000615  0.000615  0.001407     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     26.67

 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  1.204E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.445E+01                                                       
 Shift/esd:                                                   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  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              7.210E+00                                                       
 Shift/esd:                                                  -2.93                                                       
 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  3.434E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.839E+00                                                       
 Shift/esd:                                                  13.42                                                       
 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  5.009E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.391E+01                                                       
 Shift/esd:                                                   7.86                                                       
 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 :    251.13

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.652669E-01  -6.077633E-01   2.932036E-01  -1.344743E-01   8.046819E-02  -4.955436E-02
 Sigmas   :   4.364971E-03   8.231670E-03   7.359127E-03   6.835910E-03   6.235091E-03   5.738053E-03
 Shift/esd:          -0.43           0.38          -0.05           0.20          -0.13           0.15
 Param.   :           7              8              9             10
 Coeff.   :   1.685632E-02  -1.256775E-02   2.130615E-03  -1.471295E-02
 Sigmas   :   5.108463E-03   4.950089E-03   3.963810E-03   2.905597E-03
 Shift/esd:          -0.03           0.12           0.26           0.39
 Background coef. sum(shift/error)**2 :      0.65

 CPU times for matrix build     1.15 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 567:     271.37 Time:    1.15 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  4319.4     0.0576 0.0669 0.0690 0.0788 0.0000 0.0000     0   0.333   0.987
 Powder totals     3729  4319.4     0.0576 0.0669 0.0690 0.0788 0.0000 0.0000     0   0.333

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 568 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.3194E+03 ( 7.2250E+00)
 Reduced CHI**2 =  1.168     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1059
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8912E-03      3.05

 The value of the determinant is  5.5172*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:  1.981gm/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    1.921
             Sigmas  :                                        0.261
             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: 11.342gm/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  0.353932    0.008
             Sigmas  :                            0.000247    0.062
             Shft/esd:                               -0.02    -0.54
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.29

 O     (  2) Values  : 1.000  0.308490  0.000000  0.250000    0.106
             Sigmas  :        0.000437                        0.036
             Shft/esd:           -0.02                        -0.40
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.45
 Calculated unit cell formula weight:   611.766, density:  4.018gm/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    2.526
             Sigmas  :                                        0.245
             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    5.983
             Sigmas  :                                        0.328
             Shft/esd:                                         0.82
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.68

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.71
 Calculated unit cell formula weight:   246.436, density:  6.131gm/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.:    0.10292                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.47791                                                                                                       
 Sigmas   :   0.669789E-01                                                                                                   
 Shift/esd:       0.09                                                                                                       
 Wt. Frac.:    0.14033                                                                                                       
 Sigmas   :   0.546744E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.28724                                                                                                       
 Sigmas   :   0.161666                                                                                                       
 Shift/esd:       0.17                                                                                                       
 Wt. Frac.:    0.44067                                                                                                       
 Sigmas   :   0.633781E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.1950                                                                                                       
 Sigmas   :   0.428846                                                                                                       
 Shift/esd:       0.74                                                                                                       
 Wt. Frac.:    0.31608                                                                                                       
 Sigmas   :   0.828092E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.59

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.42281                                                                                                       
 Sigmas   :   0.589896E-01                                                                                                   
 Shift/esd:      -0.07                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098118  9.098118  9.098118    90.000    90.000    90.000     753.104
 Sigmas   :  0.000875  0.000875  0.000875     0.000     0.000     0.000       0.217
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950686  4.950686  4.950686    90.000    90.000    90.000     121.338
 Sigmas   :  0.000401  0.000401  0.000401     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746156  4.746156 12.961302    90.000    90.000   120.000     252.850
 Sigmas   :  0.000226  0.000226  0.001138     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589241  3.589241  5.181931    90.000    90.000    90.000      66.757
 Sigmas   :  0.000654  0.000654  0.001537     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     17.10

 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  1.238E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.460E+01                                                       
 Shift/esd:                                                   0.46                                                       
 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   :                                              6.965E+00                                                       
 Shift/esd:                                                  -2.99                                                       
 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.  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  3.687E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.139E+00                                                       
 Shift/esd:                                                   8.24                                                       
 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:           
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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  5.741E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.795E+01                                                       
 Shift/esd:                                                   5.24                                                       
 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 coef. sum(shift/error)**2 :    104.44

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.645049E-01  -6.064080E-01   2.931796E-01  -1.335556E-01   7.996973E-02  -4.909007E-02
 Sigmas   :   4.273739E-03   8.067331E-03   7.200153E-03   6.677831E-03   6.075453E-03   5.587212E-03
 Shift/esd:          -0.18           0.17           0.00           0.14          -0.08           0.08
 Param.   :           7              8              9             10
 Coeff.   :   1.677058E-02  -1.215062E-02   2.871652E-03  -1.403432E-02
 Sigmas   :   4.968592E-03   4.817862E-03   3.861761E-03   2.834351E-03
 Shift/esd:          -0.02           0.09           0.19           0.24
 Background coef. sum(shift/error)**2 :      0.19

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 568:     116.33 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:29 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  4217.7     0.0569 0.0664 0.0672 0.0778 0.0000 0.0000     0   0.341   0.987
 Powder totals     3729  4217.7     0.0569 0.0664 0.0672 0.0778 0.0000 0.0000     0   0.341

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 569 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2177E+03 ( 6.0433E+00)
 Reduced CHI**2 =  1.141     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1051
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8771E-03      3.06

 The value of the determinant is  4.3906*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:  1.981gm/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    1.928
             Sigmas  :                                        0.257
             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: 11.342gm/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  0.353923   -0.012
             Sigmas  :                            0.000243    0.060
             Shft/esd:                               -0.04    -0.33
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 O     (  2) Values  : 1.000  0.308495  0.000000  0.250000    0.099
             Sigmas  :        0.000432                        0.035
             Shft/esd:            0.01                        -0.22
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.16
 Calculated unit cell formula weight:   611.766, density:  4.018gm/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    2.602
             Sigmas  :                                        0.244
             Shft/esd:                                         0.31
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.10

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.220
             Sigmas  :                                        0.331
             Shft/esd:                                         0.71
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.51

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.61
 Calculated unit cell formula weight:   246.436, density:  6.130gm/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.:    0.10206                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.48219                                                                                                       
 Sigmas   :   0.663994E-01                                                                                                   
 Shift/esd:       0.06                                                                                                       
 Wt. Frac.:    0.13957                                                                                                       
 Sigmas   :   0.537977E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.30020                                                                                                       
 Sigmas   :   0.161257                                                                                                       
 Shift/esd:       0.08                                                                                                       
 Wt. Frac.:    0.43790                                                                                                       
 Sigmas   :   0.630018E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.4460                                                                                                       
 Sigmas   :   0.440369                                                                                                       
 Shift/esd:       0.57                                                                                                       
 Wt. Frac.:    0.32047                                                                                                       
 Sigmas   :   0.837839E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.34

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.42068                                                                                                       
 Sigmas   :   0.585164E-01                                                                                                   
 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    :  9.098042  9.098042  9.098042    90.000    90.000    90.000     753.085
 Sigmas   :  0.000874  0.000874  0.000874     0.000     0.000     0.000       0.217
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950686  4.950686  4.950686    90.000    90.000    90.000     121.338
 Sigmas   :  0.000396  0.000396  0.000396     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746338  4.746338 12.961698    90.000    90.000   120.000     252.877
 Sigmas   :  0.000228  0.000228  0.001148     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589470  3.589470  5.181661    90.000    90.000    90.000      66.762
 Sigmas   :  0.000695  0.000695  0.001671     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      9.20

 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  1.257E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.470E+01                                                       
 Shift/esd:                                                   0.25                                                       
 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   :                                              6.860E+00                                                       
 Shift/esd:                                                  -3.02                                                       
 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.  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  3.842E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.362E+00                                                       
 Shift/esd:                                                   4.89                                                       
 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:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:30 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  6.260E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.130E+01                                                       
 Shift/esd:                                                   3.32                                                       
 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 coef. sum(shift/error)**2 :     44.13

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.642226E-01  -6.058679E-01   2.932754E-01  -1.329347E-01   7.965995E-02  -4.884104E-02
 Sigmas   :   4.241512E-03   8.011900E-03   7.143961E-03   6.619985E-03   6.012349E-03   5.526572E-03
 Shift/esd:          -0.07           0.07           0.01           0.09          -0.05           0.05
 Param.   :           7              8              9             10
 Coeff.   :   1.672736E-02  -1.187959E-02   3.392838E-03  -1.363869E-02
 Sigmas   :   4.911031E-03   4.764756E-03   3.822045E-03   2.807638E-03
 Shift/esd:          -0.01           0.06           0.14           0.14
 Background coef. sum(shift/error)**2 :      0.06

 CPU times for matrix build     1.15 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 569:      51.20 Time:    1.15 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:30 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  4177.4     0.0566 0.0661 0.0665 0.0774 0.0000 0.0000     0   0.345   0.987
 Powder totals     3729  4177.4     0.0566 0.0661 0.0665 0.0774 0.0000 0.0000     0   0.345

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 570 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1774E+03 ( 5.5748E+00)
 Reduced CHI**2 =  1.130     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1057
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8710E-03      3.06

 The value of the determinant is  3.7437*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:  1.981gm/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    1.940
             Sigmas  :                                        0.256
             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: 11.342gm/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  0.353914   -0.024
             Sigmas  :                            0.000242    0.060
             Shft/esd:                               -0.04    -0.20
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.308504  0.000000  0.250000    0.094
             Sigmas  :        0.000431                        0.035
             Shft/esd:            0.02                        -0.12
 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:  4.017gm/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    2.690
             Sigmas  :                                        0.247
             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    6.423
             Sigmas  :                                        0.336
             Shft/esd:                                         0.60
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.37

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.49
 Calculated unit cell formula weight:   246.436, density:  6.129gm/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.:    0.10141                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.48537                                                                                                       
 Sigmas   :   0.662908E-01                                                                                                   
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.13898                                                                                                       
 Sigmas   :   0.534050E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.30669                                                                                                       
 Sigmas   :   0.161282                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.43556                                                                                                       
 Sigmas   :   0.628712E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6476                                                                                                       
 Sigmas   :   0.451742                                                                                                       
 Shift/esd:       0.45                                                                                                       
 Wt. Frac.:    0.32404                                                                                                       
 Sigmas   :   0.849528E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.20

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.41958                                                                                                       
 Sigmas   :   0.583694E-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    :  9.097995  9.097995  9.097995    90.000    90.000    90.000     753.073
 Sigmas   :  0.000874  0.000874  0.000874     0.000     0.000     0.000       0.217
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:31 2012 Page  39

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950684  4.950684  4.950684    90.000    90.000    90.000     121.338
 Sigmas   :  0.000393  0.000393  0.000393     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746461  4.746461 12.961969    90.000    90.000   120.000     252.896
 Sigmas   :  0.000230  0.000230  0.001158     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589657  3.589657  5.181346    90.000    90.000    90.000      66.765
 Sigmas   :  0.000731  0.000731  0.001787     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.33

 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  1.268E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.479E+01                                                       
 Shift/esd:                                                   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  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.821E+00                                                       
 Shift/esd:                                                  -3.05                                                       
 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 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  3.936E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.513E+00                                                       
 Shift/esd:                                                   2.87                                                       
 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:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:31 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  6.605E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.381E+01                                                       
 Shift/esd:                                                   2.05                                                       
 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 :     21.72

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.641343E-01  -6.056660E-01   2.933910E-01  -1.324941E-01   7.945330E-02  -4.870080E-02
 Sigmas   :   4.231907E-03   7.997288E-03   7.127500E-03   6.601846E-03   5.988892E-03   5.503390E-03
 Shift/esd:          -0.02           0.03           0.02           0.07          -0.03           0.03
 Param.   :           7              8              9             10
 Coeff.   :   1.670942E-02  -1.170037E-02   3.770920E-03  -1.339437E-02
 Sigmas   :   4.888225E-03   4.744670E-03   3.807944E-03   2.798816E-03
 Shift/esd:           0.00           0.04           0.10           0.09
 Background coef. sum(shift/error)**2 :      0.03

 CPU times for matrix build     1.15 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 570:      25.90 Time:    1.15 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:31 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  4161.1     0.0565 0.0660 0.0662 0.0772 0.0000 0.0000     0   0.346   0.987
 Powder totals     3729  4161.1     0.0565 0.0660 0.0662 0.0772 0.0000 0.0000     0   0.346

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 571 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1611E+03 ( 5.3845E+00)
 Reduced CHI**2 =  1.125     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1063
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8691E-03      3.06

 The value of the determinant is  3.3632*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:  1.981gm/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    1.954
             Sigmas  :                                        0.256
             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: 11.342gm/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  0.353906   -0.032
             Sigmas  :                            0.000241    0.059
             Shft/esd:                               -0.03    -0.12
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.308514  0.000000  0.250000    0.092
             Sigmas  :        0.000431                        0.035
             Shft/esd:            0.02                        -0.07
 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:  4.017gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:32 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    2.776
             Sigmas  :                                        0.251
             Shft/esd:                                         0.34
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.594
             Sigmas  :                                        0.340
             Shft/esd:                                         0.50
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.25

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.37
 Calculated unit cell formula weight:   246.436, density:  6.129gm/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.:    0.10091                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.48782                                                                                                       
 Sigmas   :   0.663564E-01                                                                                                   
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.13851                                                                                                       
 Sigmas   :   0.532201E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.31018                                                                                                       
 Sigmas   :   0.161381                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.43363                                                                                                       
 Sigmas   :   0.628104E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.8108                                                                                                       
 Sigmas   :   0.461781                                                                                                       
 Shift/esd:       0.35                                                                                                       
 Wt. Frac.:    0.32695                                                                                                       
 Sigmas   :   0.860367E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.13

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.41898                                                                                                       
 Sigmas   :   0.583271E-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    :  9.097967  9.097967  9.097967    90.000    90.000    90.000     753.066
 Sigmas   :  0.000875  0.000875  0.000875     0.000     0.000     0.000       0.217
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950682  4.950682  4.950682    90.000    90.000    90.000     121.337
 Sigmas   :  0.000392  0.000392  0.000392     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746540  4.746540 12.962148    90.000    90.000   120.000     252.908
 Sigmas   :  0.000231  0.000231  0.001164     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589796  3.589796  5.181074    90.000    90.000    90.000      66.767
 Sigmas   :  0.000759  0.000759  0.001876     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.87

 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  1.275E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.485E+01                                                       
 Shift/esd:                                                   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  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.809E+00                                                       
 Shift/esd:                                                  -3.06                                                       
 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.  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  3.991E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.610E+00                                                       
 Shift/esd:                                                   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:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:32 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  6.828E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.554E+01                                                       
 Shift/esd:                                                   1.25                                                       
 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 :     13.78

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.641214E-01  -6.055989E-01   2.934956E-01  -1.321658E-01   7.930632E-02  -4.861564E-02
 Sigmas   :   4.229587E-03   7.995266E-03   7.124068E-03   6.597337E-03   5.980185E-03   5.494430E-03
 Shift/esd:           0.00           0.01           0.01           0.05          -0.02           0.02
 Param.   :           7              8              9             10
 Coeff.   :   1.670448E-02  -1.157485E-02   4.056035E-03  -1.322970E-02
 Sigmas   :   4.878998E-03   4.737188E-03   3.803298E-03   2.796332E-03
 Shift/esd:           0.00           0.03           0.07           0.06
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.15 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 571:      16.29 Time:    1.17 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:32 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  4153.9     0.0565 0.0659 0.0660 0.0771 0.0000 0.0000     0   0.347   0.987
 Powder totals     3729  4153.9     0.0565 0.0659 0.0660 0.0771 0.0000 0.0000     0   0.347

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 572 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1539E+03 ( 5.3010E+00)
 Reduced CHI**2 =  1.123     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1069
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8691E-03      3.06

 The value of the determinant is  3.1318*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:  1.981gm/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    1.967
             Sigmas  :                                        0.257
             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: 11.342gm/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  0.353900   -0.036
             Sigmas  :                            0.000241    0.059
             Shft/esd:                               -0.03    -0.08
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.308522  0.000000  0.250000    0.091
             Sigmas  :        0.000431                        0.035
             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:  4.017gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:34 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    2.854
             Sigmas  :                                        0.255
             Shft/esd:                                         0.31
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.736
             Sigmas  :                                        0.344
             Shft/esd:                                         0.41
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.17

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.27
 Calculated unit cell formula weight:   246.436, density:  6.129gm/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.:    0.10051                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.48977                                                                                                       
 Sigmas   :   0.664771E-01                                                                                                   
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.13814                                                                                                       
 Sigmas   :   0.531278E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.31223                                                                                                       
 Sigmas   :   0.161485                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.43205                                                                                                       
 Sigmas   :   0.627759E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.9432                                                                                                       
 Sigmas   :   0.470258                                                                                                       
 Shift/esd:       0.28                                                                                                       
 Wt. Frac.:    0.32930                                                                                                       
 Sigmas   :   0.869631E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.08

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.41858                                                                                                       
 Sigmas   :   0.583213E-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    :  9.097950  9.097950  9.097950    90.000    90.000    90.000     753.062
 Sigmas   :  0.000876  0.000876  0.000876     0.000     0.000     0.000       0.218
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:34 2012 Page  47

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950680  4.950680  4.950680    90.000    90.000    90.000     121.337
 Sigmas   :  0.000392  0.000392  0.000392     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746589  4.746589 12.962266    90.000    90.000   120.000     252.915
 Sigmas   :  0.000232  0.000232  0.001168     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589896  3.589896  5.180864    90.000    90.000    90.000      66.768
 Sigmas   :  0.000780  0.000780  0.001942     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.76

 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  1.280E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.489E+01                                                       
 Shift/esd:                                                   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  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.809E+00                                                       
 Shift/esd:                                                  -3.08                                                       
 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:           

 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  4.024E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.669E+00                                                       
 Shift/esd:                                                   0.98                                                       
 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:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:23:34 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  6.970E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.669E+01                                                       
 Shift/esd:                                                   0.77                                                       
 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 coef. sum(shift/error)**2 :     11.04

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.641372E-01  -6.055855E-01   2.935830E-01  -1.319130E-01   7.919713E-02  -4.856030E-02
 Sigmas   :   4.229224E-03   7.996089E-03   7.124179E-03   6.596894E-03   5.976721E-03   5.490713E-03
 Shift/esd:           0.00           0.00           0.01           0.04          -0.02           0.01
 Param.   :           7              8              9             10
 Coeff.   :   1.670474E-02  -1.148219E-02   4.277323E-03  -1.311041E-02
 Sigmas   :   4.874988E-03   4.734325E-03   3.801875E-03   2.795843E-03
 Shift/esd:           0.00           0.02           0.06           0.04
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.11 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 572:      12.57 Time:    1.12 sec

----------------------------------------------
     Archiving SOD_25TNS_FL.EXP as SOD_25TNS_FL.O06
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 17:24:01 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_25TNS_FL.EXP
 The last history record is :
     HSTRY225 EXPGUI 1219 1219 (5 changes) -- 11/12/12 17:24:01                  
 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 17:24:01 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   1 0.1405   2 0.4427   3 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   4 0.1806   5 0.1806   6 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 2.0   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 0.3539   8 0.0   9
 O       2 O          18 2(100)  1.0000   0 0.3085   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 
 
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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 2.9   C
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.7   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   
    9.097950   9.097950   9.097950   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   :   1.20813E-02   E   1.20813E-02   F   1.20813E-02  10  -2.94009E-10   0  -2.94009E-10   0  -2.94009E-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   
    4.950680   4.950680   4.950680   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   :   4.08010E-02  11   4.08010E-02  12   4.08010E-02  13  -9.92929E-10   0  -9.92929E-10   0  -9.92929E-10   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   
    4.746589   4.746589  12.962266   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   :   5.91801E-02  14   5.91801E-02  15   5.95166E-03  16   5.91801E-02  17  -7.91071E-10   0  -7.91071E-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   
    3.589896   3.589896   5.180864   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   :   7.75955E-02  18   7.75955E-02  19   3.72560E-02  1A  -1.88836E-09   0  -1.30847E-09   0  -1.30847E-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:    1.4898      1B
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.3122      1C
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    11.943      1D
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.4186      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      0.24   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 1.280E+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.  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 4.024E+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 6.970E+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.  : 0.86414E+00  1F-0.60558E+00  20 0.29358E+00  21-0.13191E+00  22 0.79197E-01  23-0.48560E-01  24
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.16705E-01  25-0.11482E-01  26 0.42773E-02  27-0.13110E-01  28

 The constraint matrix has     40 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  4150.4     0.0565 0.0658 0.0659 0.0769 0.0000 0.0000     0   0.347   0.987
 Powder totals     3729  4150.4     0.0565 0.0658 0.0659 0.0769 0.0000 0.0000     0   0.347

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 573 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1504E+03 ( 5.2604E+00)
 Reduced CHI**2 =  1.122     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1073
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8707E-03      3.06

 The value of the determinant is  3.2123*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
 O-2   (  2) Values  : 1.000  0.151495  0.136527  0.449649    0.570
             Sigmas  :        0.001825  0.001816  0.001218         
             Shft/esd:           -0.35     -2.18      5.68         
 O1       moved  0.07A     sum(shift/e.s.d)**2 :   37.11

 NA    (  5) Values  : 1.000  0.187831  0.187831  0.187831    2.567
             Sigmas  :        0.002093  0.002093  0.002093         
             Shft/esd:            3.48      3.48      3.48         
 Na1      moved  0.11A     sum(shift/e.s.d)**2 :   36.26

 Maximum atom shift:   0.11
 Atomic parameter sum(shift/error)**2 for phase 1 :     73.37
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.988
             Sigmas  :                                        0.256
             Shft/esd:                                         0.08
 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: 11.342gm/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  0.353869   -0.061
             Sigmas  :                            0.000241    0.059
             Shft/esd:                               -0.13    -0.41
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.19

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 O     (  2) Values  : 1.000  0.308389  0.000000  0.250000    0.106
             Sigmas  :        0.000432                        0.035
             Shft/esd:           -0.31                         0.44
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.29

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.47
 Calculated unit cell formula weight:   611.766, density:  4.017gm/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    2.847
             Sigmas  :                                        0.266
             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    7.039
             Sigmas  :                                        0.347
             Shft/esd:                                         0.87
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.76

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.76
 Calculated unit cell formula weight:   246.436, density:  6.129gm/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.:    0.96668E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.54478                                                                                                       
 Sigmas   :   0.672457E-01                                                                                                   
 Shift/esd:       0.82                                                                                                       
 Wt. Frac.:    0.13778                                                                                                       
 Sigmas   :   0.517121E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.55247                                                                                                       
 Sigmas   :   0.161326                                                                                                       
 Shift/esd:       1.49                                                                                                       
 Wt. Frac.:    0.43137                                                                                                       
 Sigmas   :   0.603918E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.6017                                                                                                       
 Sigmas   :   0.455875                                                                                                       
 Shift/esd:       1.44                                                                                                       
 Wt. Frac.:    0.33419                                                                                                       
 Sigmas   :   0.804930E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      4.97

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.33618                                                                                                       
 Sigmas   :   0.585773E-01                                                                                                   
 Shift/esd:      -1.41                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.98
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:03 2012 Page  11


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.097995  9.097995  9.097995    90.000    90.000    90.000     753.073
 Sigmas   :  0.000872  0.000872  0.000872     0.000     0.000     0.000       0.216
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950652  4.950652  4.950652    90.000    90.000    90.000     121.335
 Sigmas   :  0.000391  0.000391  0.000391     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746669  4.746669 12.962370    90.000    90.000   120.000     252.926
 Sigmas   :  0.000232  0.000232  0.001185     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589951  3.589951  5.181235    90.000    90.000    90.000      66.774
 Sigmas   :  0.000743  0.000743  0.001821     0.000     0.000     0.000       0.021
 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.   :   8.645424E-01  -6.093770E-01   2.898937E-01  -1.359021E-01   7.693331E-02  -4.990532E-02
 Sigmas   :   4.348922E-03   8.081821E-03   7.294598E-03   6.689426E-03   6.097202E-03   5.538522E-03
 Shift/esd:           0.09          -0.47          -0.51          -0.60          -0.37          -0.24
 Param.   :           7              8              9             10
 Coeff.   :   1.448332E-02  -1.233717E-02   5.526633E-03  -8.665794E-03
 Sigmas   :   4.928058E-03   4.766318E-03   3.804683E-03   2.790743E-03
 Shift/esd:          -0.45          -0.18           0.33           1.59
 Background coef. sum(shift/error)**2 :      3.92

 CPU times for matrix build     1.17 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 573:     213.33 Time:    1.19 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:03 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  3975.8     0.0553 0.0649 0.0649 0.0761 0.0000 0.0000     0   0.363   0.987
 Powder totals     3729  3975.8     0.0553 0.0649 0.0649 0.0761 0.0000 0.0000     0   0.363

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 574 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9758E+03 ( 3.2305E+00)
 Reduced CHI**2 =  1.075     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1001
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8544E-03      3.07

 The value of the determinant is  3.0122*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
 O-2   (  2) Values  : 1.000  0.149415  0.135583  0.455794    0.570
             Sigmas  :        0.001688  0.001612  0.001331         
             Shft/esd:           -1.23     -0.59      4.62         
 O1       moved  0.06A     sum(shift/e.s.d)**2 :   23.19

 NA    (  5) Values  : 1.000  0.197337  0.197337  0.197337    2.567
             Sigmas  :        0.002220  0.002220  0.002220         
             Shft/esd:            4.28      4.28      4.28         
 Na1      moved  0.15A     sum(shift/e.s.d)**2 :   55.03

 Maximum atom shift:   0.15
 Atomic parameter sum(shift/error)**2 for phase 1 :     78.22
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.981
             Sigmas  :                                        0.252
             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: 11.343gm/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  0.353885   -0.093
             Sigmas  :                            0.000236    0.057
             Shft/esd:                                0.07    -0.58
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.34

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:04 2012 Page  13

 O     (  2) Values  : 1.000  0.308176  0.000000  0.250000    0.110
             Sigmas  :        0.000423                        0.035
             Shft/esd:           -0.50                         0.11
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.27

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.60
 Calculated unit cell formula weight:   611.766, density:  4.016gm/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    2.824
             Sigmas  :                                        0.257
             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    7.273
             Sigmas  :                                        0.341
             Shft/esd:                                         0.69
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.47

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.48
 Calculated unit cell formula weight:   246.436, density:  6.128gm/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.:    0.97141E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.53543                                                                                                       
 Sigmas   :   0.687067E-01                                                                                                   
 Shift/esd:      -0.14                                                                                                       
 Wt. Frac.:    0.13761                                                                                                       
 Sigmas   :   0.531045E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.50050                                                                                                       
 Sigmas   :   0.166317                                                                                                       
 Shift/esd:      -0.31                                                                                                       
 Wt. Frac.:    0.43004                                                                                                       
 Sigmas   :   0.627110E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.5784                                                                                                       
 Sigmas   :   0.470453                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.33520                                                                                                       
 Sigmas   :   0.833468E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.12

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.36002                                                                                                       
 Sigmas   :   0.563214E-01                                                                                                   
 Shift/esd:       0.42                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.18
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:04 2012 Page  14


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098264  9.098264  9.098264    90.000    90.000    90.000     753.140
 Sigmas   :  0.000880  0.000880  0.000880     0.000     0.000     0.000       0.219
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950644  4.950644  4.950644    90.000    90.000    90.000     121.335
 Sigmas   :  0.000383  0.000383  0.000383     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746701  4.746701 12.962750    90.000    90.000   120.000     252.937
 Sigmas   :  0.000227  0.000227  0.001152     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589893  3.589893  5.181836    90.000    90.000    90.000      66.780
 Sigmas   :  0.000728  0.000728  0.001782     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.31

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.649130E-01  -6.033919E-01   2.914497E-01  -1.327647E-01   7.876253E-02  -4.708685E-02
 Sigmas   :   4.251353E-03   7.901207E-03   7.149055E-03   6.544483E-03   5.969201E-03   5.422753E-03
 Shift/esd:           0.09           0.76           0.22           0.48           0.31           0.52
 Param.   :           7              8              9             10
 Coeff.   :   1.622045E-02  -1.072608E-02   6.177594E-03  -8.193688E-03
 Sigmas   :   4.821144E-03   4.664714E-03   3.714120E-03   2.724412E-03
 Shift/esd:           0.36           0.35           0.18           0.17
 Background coef. sum(shift/error)**2 :      1.53

 CPU times for matrix build     1.19 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 574:     173.67 Time:    1.19 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:04 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  3839.8     0.0543 0.0639 0.0639 0.0747 0.0000 0.0000     0   0.375   0.987
 Powder totals     3729  3839.8     0.0543 0.0639 0.0639 0.0747 0.0000 0.0000     0   0.375

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 575 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8398E+03 ( 1.6487E+00)
 Reduced CHI**2 =  1.038     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0928
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9178E-03      3.04

 The value of the determinant is  2.5294*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
 O-2   (  2) Values  : 1.000  0.148774  0.137250  0.461838    0.570
             Sigmas  :        0.001637  0.001615  0.001380         
             Shft/esd:           -0.39      1.03      4.38         
 O1       moved  0.06A     sum(shift/e.s.d)**2 :   20.39

 NA    (  5) Values  : 1.000  0.208803  0.208803  0.208803    2.567
             Sigmas  :        0.002364  0.002364  0.002364         
             Shft/esd:            4.85      4.85      4.85         
 Na1      moved  0.18A     sum(shift/e.s.d)**2 :   70.55

 Maximum atom shift:   0.18
 Atomic parameter sum(shift/error)**2 for phase 1 :     90.94
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.941
             Sigmas  :                                        0.245
             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: 11.343gm/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  0.353914   -0.132
             Sigmas  :                            0.000231    0.055
             Shft/esd:                                0.13    -0.70
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.51

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:05 2012 Page  16

 O     (  2) Values  : 1.000  0.307945  0.000000  0.250000    0.113
             Sigmas  :        0.000412                        0.035
             Shft/esd:           -0.56                         0.09
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.32

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.83
 Calculated unit cell formula weight:   611.766, density:  4.016gm/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    2.825
             Sigmas  :                                        0.250
             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    7.473
             Sigmas  :                                        0.337
             Shft/esd:                                         0.59
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.35

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.35
 Calculated unit cell formula weight:   246.436, density:  6.128gm/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.:    0.10020                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.48846                                                                                                       
 Sigmas   :   0.660217E-01                                                                                                   
 Shift/esd:      -0.71                                                                                                       
 Wt. Frac.:    0.13761                                                                                                       
 Sigmas   :   0.526383E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.27165                                                                                                       
 Sigmas   :   0.156795                                                                                                       
 Shift/esd:      -1.46                                                                                                       
 Wt. Frac.:    0.42799                                                                                                       
 Sigmas   :   0.612049E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.1574                                                                                                       
 Sigmas   :   0.454351                                                                                                       
 Shift/esd:      -0.93                                                                                                       
 Wt. Frac.:    0.33420                                                                                                       
 Sigmas   :   0.831576E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.49

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.44739                                                                                                       
 Sigmas   :   0.541000E-01                                                                                                   
 Shift/esd:       1.61                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.61
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:05 2012 Page  17


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098496  9.098496  9.098496    90.000    90.000    90.000     753.198
 Sigmas   :  0.000849  0.000849  0.000849     0.000     0.000     0.000       0.211
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950671  4.950671  4.950671    90.000    90.000    90.000     121.337
 Sigmas   :  0.000374  0.000374  0.000374     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746686  4.746686 12.963494    90.000    90.000   120.000     252.949
 Sigmas   :  0.000223  0.000223  0.001131     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590006  3.590006  5.182313    90.000    90.000    90.000      66.790
 Sigmas   :  0.000719  0.000719  0.001753     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.25

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.640409E-01  -6.000751E-01   2.922886E-01  -1.306814E-01   8.045137E-02  -4.448256E-02
 Sigmas   :   4.195212E-03   7.773904E-03   7.061561E-03   6.446362E-03   5.884765E-03   5.341704E-03
 Shift/esd:          -0.21           0.43           0.12           0.32           0.29           0.49
 Param.   :           7              8              9             10
 Coeff.   :   1.744510E-02  -1.062026E-02   4.772597E-03  -8.858256E-03
 Sigmas   :   4.742489E-03   4.586866E-03   3.645154E-03   2.665721E-03
 Shift/esd:           0.26           0.02          -0.39          -0.25
 Background coef. sum(shift/error)**2 :      0.94

 CPU times for matrix build     1.17 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 575:     189.97 Time:    1.17 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:05 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  3713.6     0.0534 0.0625 0.0626 0.0725 0.0000 0.0000     0   0.387   0.988
 Powder totals     3729  3713.6     0.0534 0.0625 0.0626 0.0725 0.0000 0.0000     0   0.387

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 576 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7136E+03 ( 1.8159E-01)
 Reduced CHI**2 =  1.004     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0895
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8886E-03      3.05

 The value of the determinant is  2.3944*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
 O-2   (  2) Values  : 1.000  0.149795  0.140912  0.465517    0.570
             Sigmas  :        0.001699  0.001696  0.001228         
             Shft/esd:            0.60      2.16      3.00         
 O1       moved  0.05A     sum(shift/e.s.d)**2 :   14.00

 NA    (  5) Values  : 1.000  0.218231  0.218231  0.218231    2.567
             Sigmas  :        0.002332  0.002332  0.002332         
             Shft/esd:            4.04      4.04      4.04         
 Na1      moved  0.15A     sum(shift/e.s.d)**2 :   49.05

 Maximum atom shift:   0.15
 Atomic parameter sum(shift/error)**2 for phase 1 :     63.05
 Calculated unit cell formula weight:   898.304, density:  1.980gm/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    1.874
             Sigmas  :                                        0.236
             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: 11.342gm/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  0.353856   -0.136
             Sigmas  :                            0.000225    0.052
             Shft/esd:                               -0.26    -0.08
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:06 2012 Page  19

 O     (  2) Values  : 1.000  0.307816  0.000000  0.250000    0.128
             Sigmas  :        0.000400                        0.034
             Shft/esd:           -0.32                         0.42
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.28

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.36
 Calculated unit cell formula weight:   611.766, density:  4.016gm/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    2.868
             Sigmas  :                                        0.247
             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    7.627
             Sigmas  :                                        0.335
             Shft/esd:                                         0.46
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.24
 Calculated unit cell formula weight:   246.436, density:  6.127gm/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.:    0.10641                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.39662                                                                                                       
 Sigmas   :   0.619320E-01                                                                                                   
 Shift/esd:      -1.48                                                                                                       
 Wt. Frac.:    0.13711                                                                                                       
 Sigmas   :   0.524647E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.85983                                                                                                       
 Sigmas   :   0.147357                                                                                                       
 Shift/esd:      -2.79                                                                                                       
 Wt. Frac.:    0.42464                                                                                                       
 Sigmas   :   0.614394E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.3679                                                                                                       
 Sigmas   :   0.432373                                                                                                       
 Shift/esd:      -1.83                                                                                                       
 Wt. Frac.:    0.33184                                                                                                       
 Sigmas   :   0.843315E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     13.34

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.61192                                                                                                       
 Sigmas   :   0.548185E-01                                                                                                   
 Shift/esd:       3.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      9.01
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:06 2012 Page  20


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098530  9.098530  9.098530    90.000    90.000    90.000     753.206
 Sigmas   :  0.000806  0.000806  0.000806     0.000     0.000     0.000       0.200
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950724  4.950724  4.950724    90.000    90.000    90.000     121.341
 Sigmas   :  0.000364  0.000364  0.000364     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746658  4.746658 12.963799    90.000    90.000   120.000     252.952
 Sigmas   :  0.000219  0.000219  0.001110     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590505  3.590505  5.181961    90.000    90.000    90.000      66.804
 Sigmas   :  0.000717  0.000717  0.001732     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.81

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.646503E-01  -6.025981E-01   2.964210E-01  -1.306805E-01   8.348695E-02  -4.267162E-02
 Sigmas   :   4.147261E-03   7.662127E-03   6.976014E-03   6.360578E-03   5.807054E-03   5.267620E-03
 Shift/esd:           0.15          -0.33           0.59           0.00           0.52           0.34
 Param.   :           7              8              9             10
 Coeff.   :   1.954421E-02  -1.122844E-02   2.777441E-03  -1.032849E-02
 Sigmas   :   4.671444E-03   4.519680E-03   3.591836E-03   2.617708E-03
 Shift/esd:           0.45          -0.13          -0.56          -0.56
 Background coef. sum(shift/error)**2 :      1.72

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 576:     150.75 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:06 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  3636.7     0.0529 0.0612 0.0616 0.0699 0.0000 0.0000     0   0.396   0.988
 Powder totals     3729  3636.7     0.0529 0.0612 0.0616 0.0699 0.0000 0.0000     0   0.396

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 577 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6367E+03 (-7.1276E-01)
 Reduced CHI**2 = 0.9834     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0946
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9168E-03      3.04

 The value of the determinant is  2.8412*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
 O-2   (  2) Values  : 1.000  0.149857  0.143085  0.466886    0.570
             Sigmas  :        0.001776  0.001779  0.001063         
             Shft/esd:            0.03      1.22      1.29         
 O1       moved  0.02A     sum(shift/e.s.d)**2 :    3.15

 NA    (  5) Values  : 1.000  0.222082  0.222082  0.222082    2.567
             Sigmas  :        0.002028  0.002028  0.002028         
             Shft/esd:            1.90      1.90      1.90         
 Na1      moved  0.06A     sum(shift/e.s.d)**2 :   10.82

 Maximum atom shift:   0.06
 Atomic parameter sum(shift/error)**2 for phase 1 :     13.97
 Calculated unit cell formula weight:   898.304, density:  1.980gm/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    1.854
             Sigmas  :                                        0.227
             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: 11.342gm/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  0.353796   -0.124
             Sigmas  :                            0.000224    0.052
             Shft/esd:                               -0.26     0.24
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:07 2012 Page  22

 O     (  2) Values  : 1.000  0.307739  0.000000  0.250000    0.135
             Sigmas  :        0.000398                        0.034
             Shft/esd:           -0.20                         0.21
 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 :      0.21
 Calculated unit cell formula weight:   611.766, density:  4.016gm/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    2.905
             Sigmas  :                                        0.248
             Shft/esd:                                         0.15
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.728
             Sigmas  :                                        0.337
             Shft/esd:                                         0.30
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.11
 Calculated unit cell formula weight:   246.436, density:  6.126gm/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.:    0.10811                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.37051                                                                                                       
 Sigmas   :   0.562966E-01                                                                                                   
 Shift/esd:      -0.46                                                                                                       
 Wt. Frac.:    0.13670                                                                                                       
 Sigmas   :   0.484754E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.74659                                                                                                       
 Sigmas   :   0.133473                                                                                                       
 Shift/esd:      -0.85                                                                                                       
 Wt. Frac.:    0.42308                                                                                                       
 Sigmas   :   0.566917E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.1986                                                                                                       
 Sigmas   :   0.400902                                                                                                       
 Shift/esd:      -0.42                                                                                                       
 Wt. Frac.:    0.33212                                                                                                       
 Sigmas   :   0.794087E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.11

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.67074                                                                                                       
 Sigmas   :   0.564778E-01                                                                                                   
 Shift/esd:       1.04                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.08
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:07 2012 Page  23


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098462  9.098462  9.098462    90.000    90.000    90.000     753.189
 Sigmas   :  0.000753  0.000753  0.000753     0.000     0.000     0.000       0.187
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950743  4.950743  4.950743    90.000    90.000    90.000     121.342
 Sigmas   :  0.000356  0.000356  0.000356     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746647  4.746647 12.963711    90.000    90.000   120.000     252.949
 Sigmas   :  0.000218  0.000218  0.001104     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590871  3.590871  5.181498    90.000    90.000    90.000      66.812
 Sigmas   :  0.000723  0.000723  0.001746     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.52

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.650454E-01  -6.030908E-01   2.981564E-01  -1.303418E-01   8.448365E-02  -4.213751E-02
 Sigmas   :   4.111280E-03   7.597419E-03   6.918771E-03   6.307438E-03   5.757629E-03   5.224774E-03
 Shift/esd:           0.10          -0.06           0.25           0.05           0.17           0.10
 Param.   :           7              8              9             10
 Coeff.   :   2.032780E-02  -1.116183E-02   2.632858E-03  -1.049013E-02
 Sigmas   :   4.630899E-03   4.480976E-03   3.560188E-03   2.590849E-03
 Shift/esd:           0.17           0.01          -0.04          -0.06
 Background coef. sum(shift/error)**2 :      0.15

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 577:      32.09 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:07 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  3620.7     0.0527 0.0608 0.0612 0.0688 0.0000 0.0000     0   0.397   0.988
 Powder totals     3729  3620.7     0.0527 0.0608 0.0612 0.0688 0.0000 0.0000     0   0.397

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 578 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6207E+03 (-8.9908E-01)
 Reduced CHI**2 = 0.9791     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0950
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9254E-03      3.03

 The value of the determinant is  2.5086*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
 O-2   (  2) Values  : 1.000  0.149557  0.144282  0.467531    0.570
             Sigmas  :        0.002067  0.002077  0.001022         
             Shft/esd:           -0.15      0.58      0.63         
 O1       moved  0.01A     sum(shift/e.s.d)**2 :    0.75

 NA    (  5) Values  : 1.000  0.223605  0.223605  0.223605    2.567
             Sigmas  :        0.001932  0.001932  0.001932         
             Shft/esd:            0.79      0.79      0.79         
 Na1      moved  0.02A     sum(shift/e.s.d)**2 :    1.86

 Maximum atom shift:   0.02
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.61
 Calculated unit cell formula weight:   898.304, density:  1.980gm/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    1.852
             Sigmas  :                                        0.224
             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: 11.342gm/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  0.353766   -0.117
             Sigmas  :                            0.000225    0.052
             Shft/esd:                               -0.13     0.13
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:09 2012 Page  25

 O     (  2) Values  : 1.000  0.307703  0.000000  0.250000    0.137
             Sigmas  :        0.000397                        0.034
             Shft/esd:           -0.09                         0.06
 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:  4.016gm/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    2.933
             Sigmas  :                                        0.248
             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    7.801
             Sigmas  :                                        0.337
             Shft/esd:                                         0.22
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.125gm/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.:    0.10797                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.37083                                                                                                       
 Sigmas   :   0.545134E-01                                                                                                   
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.13656                                                                                                       
 Sigmas   :   0.468884E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.74634                                                                                                       
 Sigmas   :   0.128977                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42253                                                                                                       
 Sigmas   :   0.547655E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.2407                                                                                                       
 Sigmas   :   0.392811                                                                                                       
 Shift/esd:       0.11                                                                                                       
 Wt. Frac.:    0.33295                                                                                                       
 Sigmas   :   0.776114E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.67072                                                                                                       
 Sigmas   :   0.567296E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:09 2012 Page  26


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098403  9.098403  9.098403    90.000    90.000    90.000     753.174
 Sigmas   :  0.000736  0.000736  0.000736     0.000     0.000     0.000       0.183
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950747  4.950747  4.950747    90.000    90.000    90.000     121.342
 Sigmas   :  0.000353  0.000353  0.000353     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746643  4.746643 12.963640    90.000    90.000   120.000     252.948
 Sigmas   :  0.000217  0.000217  0.001103     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591063  3.591063  5.181237    90.000    90.000    90.000      66.816
 Sigmas   :  0.000724  0.000724  0.001753     0.000     0.000     0.000       0.020
 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.   :   8.650791E-01  -6.026887E-01   2.982022E-01  -1.299237E-01   8.453726E-02  -4.197771E-02
 Sigmas   :   4.121099E-03   7.604342E-03   6.938829E-03   6.317098E-03   5.770174E-03   5.233586E-03
 Shift/esd:           0.01           0.05           0.01           0.07           0.01           0.03
 Param.   :           7              8              9             10
 Coeff.   :   2.037673E-02  -1.104557E-02   2.750255E-03  -1.040797E-02
 Sigmas   :   4.635652E-03   4.481083E-03   3.557891E-03   2.585919E-03
 Shift/esd:           0.01           0.03           0.03           0.03
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.15 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 578:       6.35 Time:    1.15 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:09 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  3616.3     0.0527 0.0607 0.0612 0.0687 0.0000 0.0000     0   0.398   0.988
 Powder totals     3729  3616.3     0.0527 0.0607 0.0612 0.0687 0.0000 0.0000     0   0.398

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 579 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6163E+03 (-9.5038E-01)
 Reduced CHI**2 = 0.9779     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0928
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9066E-03      3.04

 The value of the determinant is  1.8874*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
 O-2   (  2) Values  : 1.000  0.149177  0.145068  0.467878    0.570
             Sigmas  :        0.002513  0.002527  0.001018         
             Shft/esd:           -0.15      0.31      0.34         
 O1       moved  0.01A     sum(shift/e.s.d)**2 :    0.24

 NA    (  5) Values  : 1.000  0.224243  0.224243  0.224243    2.567
             Sigmas  :        0.001915  0.001915  0.001915         
             Shft/esd:            0.33      0.33      0.33         
 Na1      moved  0.01A     sum(shift/e.s.d)**2 :    0.33

 Maximum atom shift:   0.01
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.57
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.854
             Sigmas  :                                        0.224
             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: 11.342gm/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  0.353750   -0.114
             Sigmas  :                            0.000225    0.053
             Shft/esd:                               -0.07     0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:10 2012 Page  28

 O     (  2) Values  : 1.000  0.307688  0.000000  0.250000    0.138
             Sigmas  :        0.000397                        0.034
             Shft/esd:           -0.04                         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 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.016gm/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    2.955
             Sigmas  :                                        0.249
             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    7.855
             Sigmas  :                                        0.338
             Shft/esd:                                         0.16
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.03
 Calculated unit cell formula weight:   246.436, density:  6.125gm/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.:    0.10777                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.37243                                                                                                       
 Sigmas   :   0.544322E-01                                                                                                   
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.13646                                                                                                       
 Sigmas   :   0.467354E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.75220                                                                                                       
 Sigmas   :   0.128978                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.42216                                                                                                       
 Sigmas   :   0.546971E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.2847                                                                                                       
 Sigmas   :   0.394847                                                                                                       
 Shift/esd:       0.11                                                                                                       
 Wt. Frac.:    0.33362                                                                                                       
 Sigmas   :   0.777878E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.66764                                                                                                       
 Sigmas   :   0.566752E-01                                                                                                   
 Shift/esd:      -0.05                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:10 2012 Page  29


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098363  9.098363  9.098363    90.000    90.000    90.000     753.164
 Sigmas   :  0.000736  0.000736  0.000736     0.000     0.000     0.000       0.183
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950746  4.950746  4.950746    90.000    90.000    90.000     121.342
 Sigmas   :  0.000353  0.000353  0.000353     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746642  4.746642 12.963604    90.000    90.000   120.000     252.947
 Sigmas   :  0.000217  0.000217  0.001103     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591162  3.591162  5.181102    90.000    90.000    90.000      66.818
 Sigmas   :  0.000726  0.000726  0.001761     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.21

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.652003E-01  -6.024141E-01   2.983456E-01  -1.296151E-01   8.465213E-02  -4.182124E-02
 Sigmas   :   4.149314E-03   7.643138E-03   6.992723E-03   6.353308E-03   5.807822E-03   5.262018E-03
 Shift/esd:           0.03           0.04           0.02           0.05           0.02           0.03
 Param.   :           7              8              9             10
 Coeff.   :   2.044938E-02  -1.094392E-02   2.847989E-03  -1.034560E-02
 Sigmas   :   4.655692E-03   4.492866E-03   3.563344E-03   2.586581E-03
 Shift/esd:           0.02           0.02           0.03           0.02
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.17 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 579:       1.70 Time:    1.17 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:10 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  3615.0     0.0527 0.0607 0.0612 0.0686 0.0000 0.0000     0   0.398   0.988
 Powder totals     3729  3615.0     0.0527 0.0607 0.0612 0.0686 0.0000 0.0000     0   0.398

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 580 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6150E+03 (-9.6461E-01)
 Reduced CHI**2 = 0.9776     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0921
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8829E-03      3.05

 The value of the determinant is  1.3169*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
 O-2   (  2) Values  : 1.000  0.148736  0.145699  0.468073    0.570
             Sigmas  :        0.003110  0.003124  0.001018         
             Shft/esd:           -0.14      0.20      0.19         
 O1       moved  0.01A     sum(shift/e.s.d)**2 :    0.10

 NA    (  5) Values  : 1.000  0.224513  0.224513  0.224513    2.567
             Sigmas  :        0.001911  0.001911  0.001911         
             Shft/esd:            0.14      0.14      0.14         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 Maximum atom shift:   0.01
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.16
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.856
             Sigmas  :                                        0.224
             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: 11.342gm/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  0.353742   -0.113
             Sigmas  :                            0.000226    0.053
             Shft/esd:                               -0.04     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:11 2012 Page  31

 O     (  2) Values  : 1.000  0.307682  0.000000  0.250000    0.138
             Sigmas  :        0.000397                        0.034
             Shft/esd:           -0.02                         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:  4.016gm/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    2.971
             Sigmas  :                                        0.250
             Shft/esd:                                         0.07
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.894
             Sigmas  :                                        0.338
             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:  6.124gm/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.:    0.10759                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.37402                                                                                                       
 Sigmas   :   0.544694E-01                                                                                                   
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.13639                                                                                                       
 Sigmas   :   0.466952E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.75816                                                                                                       
 Sigmas   :   0.129054                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.42191                                                                                                       
 Sigmas   :   0.546643E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.3193                                                                                                       
 Sigmas   :   0.396768                                                                                                       
 Shift/esd:       0.09                                                                                                       
 Wt. Frac.:    0.33410                                                                                                       
 Sigmas   :   0.779837E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.66482                                                                                                       
 Sigmas   :   0.565443E-01                                                                                                   
 Shift/esd:      -0.05                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:11 2012 Page  32


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098338  9.098338  9.098338    90.000    90.000    90.000     753.158
 Sigmas   :  0.000736  0.000736  0.000736     0.000     0.000     0.000       0.183
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950746  4.950746  4.950746    90.000    90.000    90.000     121.342
 Sigmas   :  0.000353  0.000353  0.000353     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746642  4.746642 12.963588    90.000    90.000   120.000     252.947
 Sigmas   :  0.000218  0.000218  0.001104     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591214  3.591214  5.181034    90.000    90.000    90.000      66.819
 Sigmas   :  0.000728  0.000728  0.001767     0.000     0.000     0.000       0.020
 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.   :   8.653829E-01  -6.021261E-01   2.986149E-01  -1.293048E-01   8.484999E-02  -4.162591E-02
 Sigmas   :   4.192827E-03   7.709558E-03   7.077260E-03   6.413109E-03   5.867958E-03   5.308829E-03
 Shift/esd:           0.04           0.04           0.04           0.05           0.03           0.04
 Param.   :           7              8              9             10
 Coeff.   :   2.057739E-02  -1.082153E-02   2.947898E-03  -1.028844E-02
 Sigmas   :   4.689142E-03   4.513593E-03   3.574336E-03   2.590404E-03
 Shift/esd:           0.03           0.03           0.03           0.02
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 580:       0.61 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:11 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  3614.6     0.0527 0.0607 0.0612 0.0686 0.0000 0.0000     0   0.398   0.988
 Powder totals     3729  3614.6     0.0527 0.0607 0.0612 0.0686 0.0000 0.0000     0   0.398

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 581 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6146E+03 (-9.7019E-01)
 Reduced CHI**2 = 0.9774     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0920
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8533E-03      3.07

 The value of the determinant is  8.1665*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
 O-2   (  2) Values  : 1.000  0.148089  0.146428  0.468184    0.570
             Sigmas  :        0.004045  0.004056  0.001018         
             Shft/esd:           -0.16      0.18      0.11         
 O1       moved  0.01A     sum(shift/e.s.d)**2 :    0.07

 NA    (  5) Values  : 1.000  0.224628  0.224628  0.224628    2.567
             Sigmas  :        0.001910  0.001910  0.001910         
             Shft/esd:            0.06      0.06      0.06         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.01
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.08
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.858
             Sigmas  :                                        0.224
             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: 11.342gm/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  0.353736   -0.113
             Sigmas  :                            0.000226    0.053
             Shft/esd:                               -0.02     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:12 2012 Page  34

 O     (  2) Values  : 1.000  0.307679  0.000000  0.250000    0.139
             Sigmas  :        0.000397                        0.034
             Shft/esd:           -0.01                         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 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.016gm/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    2.981
             Sigmas  :                                        0.251
             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    7.923
             Sigmas  :                                        0.339
             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:  6.124gm/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.:    0.10742                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.37594                                                                                                       
 Sigmas   :   0.544789E-01                                                                                                   
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.13637                                                                                                       
 Sigmas   :   0.466314E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.76556                                                                                                       
 Sigmas   :   0.128832                                                                                                       
 Shift/esd:       0.06                                                                                                       
 Wt. Frac.:    0.42179                                                                                                       
 Sigmas   :   0.544960E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.3475                                                                                                       
 Sigmas   :   0.397994                                                                                                       
 Shift/esd:       0.07                                                                                                       
 Wt. Frac.:    0.33441                                                                                                       
 Sigmas   :   0.780658E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.66150                                                                                                       
 Sigmas   :   0.562784E-01                                                                                                   
 Shift/esd:      -0.06                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:12 2012 Page  35


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098325  9.098325  9.098325    90.000    90.000    90.000     753.155
 Sigmas   :  0.000736  0.000736  0.000736     0.000     0.000     0.000       0.183
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950745  4.950745  4.950745    90.000    90.000    90.000     121.342
 Sigmas   :  0.000353  0.000353  0.000353     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746641  4.746641 12.963580    90.000    90.000   120.000     252.946
 Sigmas   :  0.000218  0.000218  0.001104     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591239  3.591239  5.181000    90.000    90.000    90.000      66.819
 Sigmas   :  0.000729  0.000729  0.001771     0.000     0.000     0.000       0.020
 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.   :   8.656921E-01  -6.016501E-01   2.991234E-01  -1.288472E-01   8.522788E-02  -4.129506E-02
 Sigmas   :   4.265760E-03   7.831834E-03   7.224008E-03   6.521103E-03   5.974011E-03   5.394479E-03
 Shift/esd:           0.07           0.06           0.07           0.07           0.06           0.06
 Param.   :           7              8              9             10
 Coeff.   :   2.082593E-02  -1.061510E-02   3.095674E-03  -1.020802E-02
 Sigmas   :   4.750355E-03   4.551562E-03   3.596151E-03   2.599329E-03
 Shift/esd:           0.05           0.05           0.04           0.03
 Background coef. sum(shift/error)**2 :      0.03

 CPU times for matrix build     1.14 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 581:       0.39 Time:    1.15 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:12 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  3614.3     0.0527 0.0607 0.0612 0.0686 0.0000 0.0000     0   0.398   0.988
 Powder totals     3729  3614.3     0.0527 0.0607 0.0612 0.0686 0.0000 0.0000     0   0.398

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 582 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6143E+03 (-9.7296E-01)
 Reduced CHI**2 = 0.9774     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0921
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8240E-03      3.08

 The value of the determinant is  3.3366*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
 O-2   (  2) Values  : 1.000  0.146123  0.148420  0.468236    0.570
             Sigmas  :        0.006466  0.006464  0.001018         
             Shft/esd:           -0.30      0.31      0.05         
 O1       moved  0.03A     sum(shift/e.s.d)**2 :    0.19

 NA    (  5) Values  : 1.000  0.224680  0.224680  0.224680    2.567
             Sigmas  :        0.001910  0.001910  0.001910         
             Shft/esd:            0.03      0.03      0.03         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.03
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.19
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.860
             Sigmas  :                                        0.224
             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: 11.342gm/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  0.353733   -0.113
             Sigmas  :                            0.000226    0.053
             Shft/esd:                               -0.02     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:13 2012 Page  37

 O     (  2) Values  : 1.000  0.307678  0.000000  0.250000    0.140
             Sigmas  :        0.000397                        0.034
             Shft/esd:            0.00                         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 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.016gm/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    2.979
             Sigmas  :                                        0.251
             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    7.942
             Sigmas  :                                        0.339
             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:  6.124gm/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.:    0.10717                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.37973                                                                                                       
 Sigmas   :   0.542736E-01                                                                                                   
 Shift/esd:       0.07                                                                                                       
 Wt. Frac.:    0.13643                                                                                                       
 Sigmas   :   0.463441E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.78077                                                                                                       
 Sigmas   :   0.127036                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.42192                                                                                                       
 Sigmas   :   0.535992E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.3766                                                                                                       
 Sigmas   :   0.397958                                                                                                       
 Shift/esd:       0.07                                                                                                       
 Wt. Frac.:    0.33448                                                                                                       
 Sigmas   :   0.778679E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.65500                                                                                                       
 Sigmas   :   0.552403E-01                                                                                                   
 Shift/esd:      -0.12                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:13 2012 Page  38


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098320  9.098320  9.098320    90.000    90.000    90.000     753.154
 Sigmas   :  0.000736  0.000736  0.000736     0.000     0.000     0.000       0.183
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950744  4.950744  4.950744    90.000    90.000    90.000     121.342
 Sigmas   :  0.000353  0.000353  0.000353     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746641  4.746641 12.963576    90.000    90.000   120.000     252.946
 Sigmas   :  0.000218  0.000218  0.001104     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591242  3.591242  5.180999    90.000    90.000    90.000      66.819
 Sigmas   :  0.000731  0.000731  0.001775     0.000     0.000     0.000       0.020
 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.   :   8.666959E-01  -5.999297E-01   3.009222E-01  -1.273454E-01   8.660927E-02  -4.010384E-02
 Sigmas   :   4.461559E-03   8.222442E-03   7.650566E-03   6.856854E-03   6.290866E-03   5.669477E-03
 Shift/esd:           0.22           0.21           0.24           0.22           0.22           0.21
 Param.   :           7              8              9             10
 Coeff.   :   2.176285E-02  -9.884178E-03   3.604059E-03  -9.921172E-03
 Sigmas   :   4.946379E-03   4.672131E-03   3.674620E-03   2.635877E-03
 Shift/esd:           0.19           0.16           0.14           0.11
 Background coef. sum(shift/error)**2 :      0.38

 CPU times for matrix build     1.09 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 582:       1.20 Time:    1.09 sec
1Sodalite                                                                    Version        Nov 12 17:24:22 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_25TNS_FL.EXP
 The last history record is :
     HSTRY226 GENLES  Win32  Nov 12 17:24:12 2012 Sdsq= 0.361E+04 S/E=  1.20     
 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 17:24:22 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 17:24:22 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 0.1461   1 0.1484   2 0.4682   3 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 0.2247   4 0.2247   5 0.2247   6 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 1.9   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 0.3537   8-0.1   9
 O       2 O          18 2(100)  1.0000   0 0.3077   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 17:24:22 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 3.0   C
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.9   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   
    9.098320   9.098320   9.098320   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   :   1.20803E-02   E   1.20803E-02   F   1.20803E-02  10  -2.93985E-10   0  -2.93985E-10   0  -2.93985E-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   
    4.950744   4.950744   4.950744   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   :   4.07999E-02  11   4.07999E-02  12   4.07999E-02  13  -9.92903E-10   0  -9.92903E-10   0  -9.92903E-10   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   
    4.746641   4.746641  12.963576   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   :   5.91788E-02  14   5.91788E-02  15   5.95046E-03  16   5.91788E-02  17  -7.90982E-10   0  -7.90982E-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   
    3.591242   3.591242   5.180999   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   :   7.75373E-02  18   7.75373E-02  19   3.72540E-02  1A  -1.88694E-09   0  -1.30795E-09   0  -1.30795E-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 17:24:22 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    1.3797      1B
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.7808      1C
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    11.377      1D
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.6550      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      0.24   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 1.280E+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.  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 4.024E+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 6.970E+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.  : 0.86670E+00  1F-0.59993E+00  20 0.30092E+00  21-0.12734E+00  22 0.86609E-01  23-0.40104E-01  24
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.21763E-01  25-0.98842E-02  26 0.36041E-02  27-0.99212E-02  28

 The constraint matrix has     40 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:22 2012 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  3729  3613.8     0.0527 0.0607 0.0612 0.0687 0.0000 0.0000     0   0.398   0.988
 Powder totals     3729  3613.8     0.0527 0.0607 0.0612 0.0687 0.0000 0.0000     0   0.398

 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) = 3.6138E+03 (-9.7890E-01)
 Reduced CHI**2 = 0.9772     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0920
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9063E-03      3.04

 The value of the determinant is  7.0560*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
 O-2   (  2) Values  : 1.000  0.144352  0.150188  0.468316    0.570
             Sigmas  :        0.004433  0.004386  0.001019         
             Shft/esd:           -0.40      0.40      0.08         
 O1       moved  0.02A     sum(shift/e.s.d)**2 :    0.33

 NA    (  5) Values  : 1.000  0.224713  0.224713  0.224713    2.567
             Sigmas  :        0.001915  0.001915  0.001915         
             Shft/esd:            0.02      0.02      0.02         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.02
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.33
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.865
             Sigmas  :                                        0.224
             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: 11.342gm/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  0.353729   -0.113
             Sigmas  :                            0.000226    0.053
             Shft/esd:                               -0.02     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:23 2012 Page  10

 O     (  2) Values  : 1.000  0.307678  0.000000  0.250000    0.138
             Sigmas  :        0.000398                        0.034
             Shft/esd:            0.00                        -0.07
 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:  4.016gm/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    3.009
             Sigmas  :                                        0.247
             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    7.953
             Sigmas  :                                        0.340
             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 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.124gm/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.:    0.10806                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.36461                                                                                                       
 Sigmas   :   0.545064E-01                                                                                                   
 Shift/esd:      -0.28                                                                                                       
 Wt. Frac.:    0.13606                                                                                                       
 Sigmas   :   0.469505E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.71909                                                                                                       
 Sigmas   :   0.127891                                                                                                       
 Shift/esd:      -0.48                                                                                                       
 Wt. Frac.:    0.42089                                                                                                       
 Sigmas   :   0.545060E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.2998                                                                                                       
 Sigmas   :   0.401156                                                                                                       
 Shift/esd:      -0.19                                                                                                       
 Wt. Frac.:    0.33499                                                                                                       
 Sigmas   :   0.790866E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.35

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.68262                                                                                                       
 Sigmas   :   0.557365E-01                                                                                                   
 Shift/esd:       0.50                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.25
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:23 2012 Page  11


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098308  9.098308  9.098308    90.000    90.000    90.000     753.151
 Sigmas   :  0.000738  0.000738  0.000738     0.000     0.000     0.000       0.183
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950739  4.950739  4.950739    90.000    90.000    90.000     121.342
 Sigmas   :  0.000353  0.000353  0.000353     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746638  4.746638 12.963607    90.000    90.000   120.000     252.947
 Sigmas   :  0.000218  0.000218  0.001105     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591251  3.591251  5.181023    90.000    90.000    90.000      66.820
 Sigmas   :  0.000730  0.000730  0.001777     0.000     0.000     0.000       0.020
 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.   :   8.659704E-01  -6.000375E-01   3.002211E-01  -1.275581E-01   8.618538E-02  -4.011944E-02
 Sigmas   :   3.913450E-03   7.567273E-03   6.715813E-03   6.247729E-03   5.642686E-03   5.230072E-03
 Shift/esd:          -0.19          -0.01          -0.10          -0.03          -0.08           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.170207E-02  -9.975256E-03   3.765056E-03  -9.725388E-03
 Sigmas   :   4.619966E-03   4.460904E-03   3.586229E-03   2.614130E-03
 Shift/esd:          -0.01          -0.02           0.04           0.07
 Background coef. sum(shift/error)**2 :      0.06

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 583:       2.06 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:23 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  3613.4     0.0527 0.0606 0.0611 0.0683 0.0000 0.0000     0   0.398   0.988
 Powder totals     3729  3613.4     0.0527 0.0606 0.0611 0.0683 0.0000 0.0000     0   0.398

 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) = 3.6134E+03 (-9.8397E-01)
 Reduced CHI**2 = 0.9771     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0907
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9930E-03      3.00

 The value of the determinant is  2.4931*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
 O-2   (  2) Values  : 1.000  0.144538  0.150106  0.468305    0.570
             Sigmas  :        0.002173  0.002132  0.001018         
             Shft/esd:            0.09     -0.04     -0.01         
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 NA    (  5) Values  : 1.000  0.224738  0.224738  0.224738    2.567
             Sigmas  :        0.001901  0.001901  0.001901         
             Shft/esd:            0.01      0.01      0.01         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.01
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.867
             Sigmas  :                                        0.225
             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: 11.342gm/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  0.353728   -0.113
             Sigmas  :                            0.000226    0.053
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:25 2012 Page  13

 O     (  2) Values  : 1.000  0.307679  0.000000  0.250000    0.137
             Sigmas  :        0.000397                        0.034
             Shft/esd:            0.00                        -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:  4.016gm/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    3.024
             Sigmas  :                                        0.249
             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    7.967
             Sigmas  :                                        0.339
             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 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.124gm/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.:    0.10785                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.36798                                                                                                       
 Sigmas   :   0.540760E-01                                                                                                   
 Shift/esd:       0.06                                                                                                       
 Wt. Frac.:    0.13612                                                                                                       
 Sigmas   :   0.464823E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.73019                                                                                                       
 Sigmas   :   0.127187                                                                                                       
 Shift/esd:       0.09                                                                                                       
 Wt. Frac.:    0.42085                                                                                                       
 Sigmas   :   0.540995E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.3293                                                                                                       
 Sigmas   :   0.397639                                                                                                       
 Shift/esd:       0.07                                                                                                       
 Wt. Frac.:    0.33518                                                                                                       
 Sigmas   :   0.782118E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.67770                                                                                                       
 Sigmas   :   0.565274E-01                                                                                                   
 Shift/esd:      -0.09                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:25 2012 Page  14


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098304  9.098304  9.098304    90.000    90.000    90.000     753.150
 Sigmas   :  0.000734  0.000734  0.000734     0.000     0.000     0.000       0.182
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950739  4.950739  4.950739    90.000    90.000    90.000     121.342
 Sigmas   :  0.000353  0.000353  0.000353     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746637  4.746637 12.963609    90.000    90.000   120.000     252.946
 Sigmas   :  0.000218  0.000218  0.001105     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591261  3.591261  5.181024    90.000    90.000    90.000      66.820
 Sigmas   :  0.000729  0.000729  0.001775     0.000     0.000     0.000       0.020
 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.   :   8.657292E-01  -6.008890E-01   2.996101E-01  -1.281886E-01   8.565804E-02  -4.067014E-02
 Sigmas   :   3.921722E-03   7.433523E-03   6.642156E-03   6.147785E-03   5.573109E-03   5.129037E-03
 Shift/esd:          -0.06          -0.11          -0.09          -0.10          -0.09          -0.11
 Param.   :           7              8              9             10
 Coeff.   :   2.128763E-02  -1.028141E-02   3.519449E-03  -9.903637E-03
 Sigmas   :   4.553276E-03   4.424619E-03   3.546059E-03   2.589070E-03
 Shift/esd:          -0.09          -0.07          -0.07          -0.07
 Background coef. sum(shift/error)**2 :      0.08

 CPU times for matrix build     1.14 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 584:       0.16 Time:    1.15 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:25 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  3613.3     0.0527 0.0606 0.0611 0.0683 0.0000 0.0000     0   0.398   0.988
 Powder totals     3729  3613.3     0.0527 0.0606 0.0611 0.0683 0.0000 0.0000     0   0.398

 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) = 3.6133E+03 (-9.8531E-01)
 Reduced CHI**2 = 0.9771     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0913
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9871E-03      3.01

 The value of the determinant is  2.3534*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
 O-2   (  2) Values  : 1.000  0.144599  0.150083  0.468310    0.570
             Sigmas  :        0.002254  0.002212  0.001019         
             Shft/esd:            0.03     -0.01      0.00         
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.224751  0.224751  0.224751    2.567
             Sigmas  :        0.001904  0.001904  0.001904         
             Shft/esd:            0.01      0.01      0.01         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.869
             Sigmas  :                                        0.225
             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: 11.342gm/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  0.353728   -0.113
             Sigmas  :                            0.000226    0.053
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:26 2012 Page  16

 O     (  2) Values  : 1.000  0.307679  0.000000  0.250000    0.137
             Sigmas  :        0.000397                        0.034
             Shft/esd:            0.00                        -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:  4.016gm/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    3.035
             Sigmas  :                                        0.250
             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    7.978
             Sigmas  :                                        0.340
             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:  6.124gm/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.:    0.10784                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.36769                                                                                                       
 Sigmas   :   0.542203E-01                                                                                                   
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.13607                                                                                                       
 Sigmas   :   0.466042E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.72876                                                                                                       
 Sigmas   :   0.127581                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.42071                                                                                                       
 Sigmas   :   0.542756E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.3370                                                                                                       
 Sigmas   :   0.399232                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.33538                                                                                                       
 Sigmas   :   0.784943E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.67838                                                                                                       
 Sigmas   :   0.565005E-01                                                                                                   
 Shift/esd:       0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:26 2012 Page  17


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098302  9.098302  9.098302    90.000    90.000    90.000     753.149
 Sigmas   :  0.000735  0.000735  0.000735     0.000     0.000     0.000       0.182
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950739  4.950739  4.950739    90.000    90.000    90.000     121.342
 Sigmas   :  0.000353  0.000353  0.000353     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746636  4.746636 12.963612    90.000    90.000   120.000     252.946
 Sigmas   :  0.000218  0.000218  0.001104     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591267  3.591267  5.181024    90.000    90.000    90.000      66.821
 Sigmas   :  0.000730  0.000730  0.001777     0.000     0.000     0.000       0.020
 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.   :   8.657215E-01  -6.008911E-01   2.996050E-01  -1.281712E-01   8.564325E-02  -4.066518E-02
 Sigmas   :   3.919714E-03   7.435397E-03   6.641311E-03   6.148888E-03   5.572917E-03   5.130452E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.128715E-02  -1.027761E-02   3.535009E-03  -9.892991E-03
 Sigmas   :   4.554077E-03   4.424918E-03   3.546815E-03   2.589635E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.17 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 585:       0.02 Time:    1.17 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:26 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  3613.2     0.0527 0.0606 0.0611 0.0683 0.0000 0.0000     0   0.398   0.988
 Powder totals     3729  3613.2     0.0527 0.0606 0.0611 0.0683 0.0000 0.0000     0   0.398

 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) = 3.6132E+03 (-9.8552E-01)
 Reduced CHI**2 = 0.9771     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0914
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9866E-03      3.01

 The value of the determinant is  2.3107*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
 O-2   (  2) Values  : 1.000  0.144618  0.150080  0.468316    0.570
             Sigmas  :        0.002279  0.002237  0.001019         
             Shft/esd:            0.01      0.00      0.01         
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.224758  0.224758  0.224758    2.567
             Sigmas  :        0.001903  0.001903  0.001903         
             Shft/esd:            0.00      0.00      0.00         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.870
             Sigmas  :                                        0.225
             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: 11.342gm/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  0.353727   -0.113
             Sigmas  :                            0.000226    0.053
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:27 2012 Page  19

 O     (  2) Values  : 1.000  0.307679  0.000000  0.250000    0.137
             Sigmas  :        0.000397                        0.034
             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:  4.016gm/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    3.044
             Sigmas  :                                        0.250
             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    7.988
             Sigmas  :                                        0.340
             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:  6.124gm/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.:    0.10782                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.36765                                                                                                       
 Sigmas   :   0.542126E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13605                                                                                                       
 Sigmas   :   0.465911E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.72830                                                                                                       
 Sigmas   :   0.127500                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42060                                                                                                       
 Sigmas   :   0.542419E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.3440                                                                                                       
 Sigmas   :   0.399627                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.33553                                                                                                       
 Sigmas   :   0.785408E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.67860                                                                                                       
 Sigmas   :   0.564920E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:24:27 2012 Page  20


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098301  9.098301  9.098301    90.000    90.000    90.000     753.149
 Sigmas   :  0.000734  0.000734  0.000734     0.000     0.000     0.000       0.182
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950739  4.950739  4.950739    90.000    90.000    90.000     121.342
 Sigmas   :  0.000353  0.000353  0.000353     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746635  4.746635 12.963614    90.000    90.000   120.000     252.946
 Sigmas   :  0.000218  0.000218  0.001104     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591271  3.591271  5.181024    90.000    90.000    90.000      66.821
 Sigmas   :  0.000731  0.000731  0.001778     0.000     0.000     0.000       0.020
 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.   :   8.657230E-01  -6.008955E-01   2.996077E-01  -1.281569E-01   8.563617E-02  -4.066193E-02
 Sigmas   :   3.919124E-03   7.436160E-03   6.641207E-03   6.149404E-03   5.572926E-03   5.130973E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.128745E-02  -1.027380E-02   3.546540E-03  -9.886757E-03
 Sigmas   :   4.554382E-03   4.425040E-03   3.547074E-03   2.589834E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.15 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 586:       0.01 Time:    1.15 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_25TNS_FL.EXP as SOD_25TNS_FL.O09
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 17:25:20 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_25TNS_FL.EXP
 The last history record is :
     HSTRY228 EXPGUI 1219 1219 (2 changes) -- 11/12/12 17:25:20                  
 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 17:25:20 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 0.1446   0 0.1501   0 0.4683   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 0.2248   0 0.2248   0 0.2248   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 1.9   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 0.3537   6-0.1   7
 O       2 O          18 2(100)  1.0000   0 0.3077   8 0.0000   0 0.2500   0 0.1   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 17:25:20 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 3.0   A
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 8.0   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   
    9.098301   9.098301   9.098301   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   :   1.20803E-02   C   1.20803E-02   D   1.20803E-02   E  -2.93986E-10   0  -2.93986E-10   0  -2.93986E-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   
    4.950739   4.950739   4.950739   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   :   4.08000E-02   F   4.08000E-02  10   4.08000E-02  11  -9.92905E-10   0  -9.92905E-10   0  -9.92905E-10   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   
    4.746635   4.746635  12.963614   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   :   5.91789E-02  12   5.91789E-02  13   5.95042E-03  14   5.91789E-02  15  -7.90981E-10   0  -7.90981E-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   
    3.591271   3.591271   5.181024   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   :   7.75360E-02  16   7.75360E-02  17   3.72536E-02  18  -1.88691E-09   0  -1.30793E-09   0  -1.30793E-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:    1.3677      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:    5.7283      1A
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    11.344      1B
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.6786      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      0.24   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

 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 1.280E+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.  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 4.024E+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 6.970E+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.  : 0.86572E+00  1D-0.60090E+00  1E 0.29961E+00  1F-0.12816E+00  20 0.85636E-01  21-0.40662E-01  22
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.21287E-01  23-0.10274E-01  24 0.35465E-02  25-0.98868E-02  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  3613.2     0.0527 0.0606 0.0611 0.0683 0.0000 0.0000     0   0.398   0.988
 Powder totals     3729  3613.2     0.0527 0.0606 0.0611 0.0683 0.0000 0.0000     0   0.398

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 587 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6132E+03 (-9.9731E-01)
 Reduced CHI**2 = 0.9768     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0914
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4805E-03      3.32

 The value of the determinant is  7.8839*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    1.716
             Sigmas  :                                        0.761
             Shft/esd:                                        -2.17
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    4.69

 O-2   (  2) Values  : 1.000  0.144618  0.150080  0.468316    1.107
             Sigmas  :                                        0.182
             Shft/esd:                                         2.96
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    8.74

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000    1.715
             Sigmas  :                                        0.761
             Shft/esd:                                        -2.17
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    4.69

 NA    (  5) Values  : 1.000  0.224758  0.224758  0.224758    2.708
             Sigmas  :                                        0.802
             Shft/esd:                                         0.17
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 1 :     18.15
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.832
             Sigmas  :                                        0.227
             Shft/esd:                                        -0.17
 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: 11.342gm/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  0.353746   -0.104
             Sigmas  :                            0.000225    0.053
             Shft/esd:                                0.08     0.19
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.307643  0.000000  0.250000    0.122
             Sigmas  :        0.000394                        0.034
             Shft/esd:           -0.09                        -0.43
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.19

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.24
 Calculated unit cell formula weight:   611.766, density:  4.016gm/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    3.094
             Sigmas  :                                        0.246
             Shft/esd:                                         0.21
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.151
             Sigmas  :                                        0.344
             Shft/esd:                                         0.48
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.23

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.27
 Calculated unit cell formula weight:   246.436, density:  6.124gm/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.:    0.11875                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.21305                                                                                                       
 Sigmas   :   0.598430E-01                                                                                                   
 Shift/esd:      -2.58                                                                                                       
 Wt. Frac.:    0.13291                                                                                                       
 Sigmas   :   0.568522E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.10662                                                                                                       
 Sigmas   :   0.167492                                                                                                       
 Shift/esd:      -3.71                                                                                                       
 Wt. Frac.:    0.41299                                                                                                       
 Sigmas   :   0.795141E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:21 2012 Page  11


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.2939                                                                                                       
 Sigmas   :   0.450071                                                                                                       
 Shift/esd:      -2.33                                                                                                       
 Wt. Frac.:    0.33535                                                                                                       
 Sigmas   :   0.974529E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     25.90

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.95892                                                                                                       
 Sigmas   :   0.750015E-01                                                                                                   
 Shift/esd:       3.74                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     13.97

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098323  9.098323  9.098323    90.000    90.000    90.000     753.154
 Sigmas   :  0.000734  0.000734  0.000734     0.000     0.000     0.000       0.182
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950700  4.950700  4.950700    90.000    90.000    90.000     121.339
 Sigmas   :  0.000353  0.000353  0.000353     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746621  4.746621 12.963543    90.000    90.000   120.000     252.943
 Sigmas   :  0.000218  0.000218  0.001132     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591700  3.591700  5.180503    90.000    90.000    90.000      66.830
 Sigmas   :  0.000752  0.000752  0.001794     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.16

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.701402E-01  -6.095587E-01   3.072513E-01  -1.289835E-01   8.925565E-02  -3.781677E-02
 Sigmas   :   3.973906E-03   7.564754E-03   6.719958E-03   6.151901E-03   5.589421E-03   5.145896E-03
 Shift/esd:           1.11          -1.15           1.14          -0.13           0.65           0.55
 Param.   :           7              8              9             10
 Coeff.   :   2.240977E-02  -7.853713E-03   5.392526E-03  -9.929796E-03
 Sigmas   :   4.546414E-03   4.422086E-03   3.530499E-03   2.582655E-03
 Shift/esd:           0.25           0.55           0.52          -0.02
 Background coef. sum(shift/error)**2 :      5.22

 CPU times for matrix build     1.12 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 587:     102.80 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:21 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  3608.0     0.0526 0.0601 0.0609 0.0671 0.0000 0.0000     0   0.399   0.988
 Powder totals     3729  3608.0     0.0526 0.0601 0.0609 0.0671 0.0000 0.0000     0   0.399

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 588 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6080E+03 (-1.0581E+00)
 Reduced CHI**2 = 0.9754     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.1191
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4749E-03      3.32

 The value of the determinant is  9.1720*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    1.032
             Sigmas  :                                        0.565
             Shft/esd:                                        -1.21
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    1.46

 O-2   (  2) Values  : 1.000  0.144618  0.150080  0.468316    1.444
             Sigmas  :                                        0.209
             Shft/esd:                                         1.62
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    2.62

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000    1.032
             Sigmas  :                                        0.565
             Shft/esd:                                        -1.21
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    1.46

 NA    (  5) Values  : 1.000  0.224758  0.224758  0.224758    2.949
             Sigmas  :                                        0.786
             Shft/esd:                                         0.31
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 1 :      5.63
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.815
             Sigmas  :                                        0.228
             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: 11.342gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:23 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  0.353761   -0.096
             Sigmas  :                            0.000227    0.054
             Shft/esd:                                0.07     0.13
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.307607  0.000000  0.250000    0.115
             Sigmas  :        0.000398                        0.035
             Shft/esd:           -0.09                        -0.20
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.07
 Calculated unit cell formula weight:   611.766, density:  4.016gm/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    3.141
             Sigmas  :                                        0.249
             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    8.284
             Sigmas  :                                        0.347
             Shft/esd:                                         0.38
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.18
 Calculated unit cell formula weight:   246.436, density:  6.123gm/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.:    0.11895                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.20882                                                                                                       
 Sigmas   :   0.538421E-01                                                                                                   
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.13267                                                                                                       
 Sigmas   :   0.512522E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.08627                                                                                                       
 Sigmas   :   0.150997                                                                                                       
 Shift/esd:      -0.13                                                                                                       
 Wt. Frac.:    0.41204                                                                                                       
 Sigmas   :   0.719213E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:23 2012 Page  14


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.3066                                                                                                       
 Sigmas   :   0.409988                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.33634                                                                                                       
 Sigmas   :   0.887931E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.03

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00502                                                                                                       
 Sigmas   :   0.838785E-01                                                                                                   
 Shift/esd:       0.55                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.30

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098308  9.098308  9.098308    90.000    90.000    90.000     753.151
 Sigmas   :  0.000695  0.000695  0.000695     0.000     0.000     0.000       0.173
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950678  4.950678  4.950678    90.000    90.000    90.000     121.337
 Sigmas   :  0.000358  0.000358  0.000358     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746614  4.746614 12.963465    90.000    90.000   120.000     252.941
 Sigmas   :  0.000221  0.000221  0.001143     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591938  3.591938  5.180222    90.000    90.000    90.000      66.835
 Sigmas   :  0.000758  0.000758  0.001821     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.97

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.680840E-01  -6.057706E-01   3.043532E-01  -1.264217E-01   8.829653E-02  -3.699591E-02
 Sigmas   :   3.925262E-03   7.473425E-03   6.649929E-03   6.176926E-03   5.583656E-03   5.179530E-03
 Shift/esd:          -0.52           0.51          -0.44           0.41          -0.17           0.16
 Param.   :           7              8              9             10
 Coeff.   :   2.247848E-02  -7.616724E-03   5.799004E-03  -9.939520E-03
 Sigmas   :   4.542146E-03   4.421680E-03   3.529046E-03   2.579623E-03
 Shift/esd:           0.02           0.05           0.12           0.00
 Background coef. sum(shift/error)**2 :      0.96

 CPU times for matrix build     1.22 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 588:      19.54 Time:    1.22 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:23 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  3568.9     0.0524 0.0599 0.0601 0.0663 0.0000 0.0000     0   0.403   0.988
 Powder totals     3729  3568.9     0.0524 0.0599 0.0601 0.0663 0.0000 0.0000     0   0.403

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 589 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5689E+03 (-1.5123E+00)
 Reduced CHI**2 = 0.9648     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0982
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4356E-03      3.36

 The value of the determinant is  7.9006*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    0.617
             Sigmas  :                                        0.496
             Shft/esd:                                        -0.84
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.70

 O-2   (  2) Values  : 1.000  0.144618  0.150080  0.468316    1.639
             Sigmas  :                                        0.228
             Shft/esd:                                         0.85
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.72

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000    0.617
             Sigmas  :                                        0.496
             Shft/esd:                                        -0.84
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.70

 NA    (  5) Values  : 1.000  0.224758  0.224758  0.224758    3.147
             Sigmas  :                                        0.824
             Shft/esd:                                         0.24
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 Atomic parameter sum(shift/error)**2 for phase 1 :      2.19
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.808
             Sigmas  :                                        0.222
             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: 11.342gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:24 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  0.353772   -0.093
             Sigmas  :                            0.000223    0.053
             Shft/esd:                                0.05     0.07
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.307588  0.000000  0.250000    0.113
             Sigmas  :        0.000390                        0.034
             Shft/esd:           -0.05                        -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 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.016gm/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    3.181
             Sigmas  :                                        0.246
             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    8.388
             Sigmas  :                                        0.343
             Shft/esd:                                         0.30
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.12
 Calculated unit cell formula weight:   246.436, density:  6.123gm/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.:    0.11896                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.20652                                                                                                       
 Sigmas   :   0.538025E-01                                                                                                   
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.13242                                                                                                       
 Sigmas   :   0.512298E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.07625                                                                                                       
 Sigmas   :   0.154889                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.41123                                                                                                       
 Sigmas   :   0.738771E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:24 2012 Page  17


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.3389                                                                                                       
 Sigmas   :   0.413697                                                                                                       
 Shift/esd:       0.08                                                                                                       
 Wt. Frac.:    0.33739                                                                                                       
 Sigmas   :   0.894544E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.01115                                                                                                       
 Sigmas   :   0.881012E-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    :  9.098276  9.098276  9.098276    90.000    90.000    90.000     753.143
 Sigmas   :  0.000700  0.000700  0.000700     0.000     0.000     0.000       0.174
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950665  4.950665  4.950665    90.000    90.000    90.000     121.336
 Sigmas   :  0.000351  0.000351  0.000351     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746613  4.746613 12.963373    90.000    90.000   120.000     252.939
 Sigmas   :  0.000217  0.000217  0.001119     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592087  3.592087  5.180045    90.000    90.000    90.000      66.839
 Sigmas   :  0.000750  0.000750  0.001806     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.42

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.672772E-01  -6.043425E-01   3.033368E-01  -1.257214E-01   8.822648E-02  -3.708467E-02
 Sigmas   :   3.903913E-03   7.432433E-03   6.606485E-03   6.160730E-03   5.549277E-03   5.158469E-03
 Shift/esd:          -0.21           0.19          -0.15           0.11          -0.01          -0.02
 Param.   :           7              8              9             10
 Coeff.   :   2.266151E-02  -7.744164E-03   6.122308E-03  -1.006964E-02
 Sigmas   :   4.519675E-03   4.395516E-03   3.510926E-03   2.565465E-03
 Shift/esd:           0.04          -0.03           0.09          -0.05
 Background coef. sum(shift/error)**2 :      0.13

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 589:       6.85 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:24 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  3557.5     0.0523 0.0598 0.0600 0.0662 0.0000 0.0000     0   0.404   0.988
 Powder totals     3729  3557.5     0.0523 0.0598 0.0600 0.0662 0.0000 0.0000     0   0.404

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 590 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5575E+03 (-1.6450E+00)
 Reduced CHI**2 = 0.9617     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0959
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4175E-03      3.38

 The value of the determinant is  6.4942*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    0.351
             Sigmas  :                                        0.446
             Shft/esd:                                        -0.60
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.36

 O-2   (  2) Values  : 1.000  0.144618  0.150080  0.468316    1.740
             Sigmas  :                                        0.240
             Shft/esd:                                         0.42
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.18

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000    0.351
             Sigmas  :                                        0.446
             Shft/esd:                                        -0.60
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.36

 NA    (  5) Values  : 1.000  0.224758  0.224758  0.224758    3.284
             Sigmas  :                                        0.858
             Shft/esd:                                         0.16
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.91
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.805
             Sigmas  :                                        0.221
             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: 11.342gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:25 2012 Page  19


 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  0.353779   -0.091
             Sigmas  :                            0.000223    0.053
             Shft/esd:                                0.03     0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307579  0.000000  0.250000    0.112
             Sigmas  :        0.000389                        0.034
             Shft/esd:           -0.02                        -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 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.016gm/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    3.213
             Sigmas  :                                        0.247
             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    8.469
             Sigmas  :                                        0.343
             Shft/esd:                                         0.23
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.07
 Calculated unit cell formula weight:   246.436, density:  6.122gm/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.:    0.11869                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.20780                                                                                                       
 Sigmas   :   0.541527E-01                                                                                                   
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.13227                                                                                                       
 Sigmas   :   0.514590E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.08113                                                                                                       
 Sigmas   :   0.157788                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.41072                                                                                                       
 Sigmas   :   0.751594E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:25 2012 Page  20


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.3899                                                                                                       
 Sigmas   :   0.419309                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.33832                                                                                                       
 Sigmas   :   0.903428E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00807                                                                                                       
 Sigmas   :   0.902888E-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    :  9.098247  9.098247  9.098247    90.000    90.000    90.000     753.135
 Sigmas   :  0.000708  0.000708  0.000708     0.000     0.000     0.000       0.176
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950658  4.950658  4.950658    90.000    90.000    90.000     121.336
 Sigmas   :  0.000350  0.000350  0.000350     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746615  4.746615 12.963290    90.000    90.000   120.000     252.938
 Sigmas   :  0.000217  0.000217  0.001113     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592184  3.592184  5.179929    90.000    90.000    90.000      66.841
 Sigmas   :  0.000751  0.000751  0.001813     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.20

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.667515E-01  -6.033675E-01   3.026253E-01  -1.252348E-01   8.807448E-02  -3.708620E-02
 Sigmas   :   3.917187E-03   7.456084E-03   6.612492E-03   6.160911E-03   5.532210E-03   5.146971E-03
 Shift/esd:          -0.13           0.13          -0.11           0.08          -0.03           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.266744E-02  -7.768656E-03   6.296616E-03  -1.011705E-02
 Sigmas   :   4.513771E-03   4.387216E-03   3.504148E-03   2.560991E-03
 Shift/esd:           0.00          -0.01           0.05          -0.02
 Background coef. sum(shift/error)**2 :      0.06

 CPU times for matrix build     1.15 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 590:       2.72 Time:    1.15 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:25 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  3554.1     0.0522 0.0598 0.0600 0.0661 0.0000 0.0000     0   0.404   0.988
 Powder totals     3729  3554.1     0.0522 0.0598 0.0600 0.0661 0.0000 0.0000     0   0.404

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 591 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5541E+03 (-1.6852E+00)
 Reduced CHI**2 = 0.9608     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0951
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4091E-03      3.39

 The value of the determinant is  5.3488*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    0.192
             Sigmas  :                                        0.405
             Shft/esd:                                        -0.39
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 O-2   (  2) Values  : 1.000  0.144618  0.150080  0.468316    1.788
             Sigmas  :                                        0.246
             Shft/esd:                                         0.20
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000    0.192
             Sigmas  :                                        0.405
             Shft/esd:                                        -0.39
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 NA    (  5) Values  : 1.000  0.224758  0.224758  0.224758    3.372
             Sigmas  :                                        0.881
             Shft/esd:                                         0.10
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.36
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.803
             Sigmas  :                                        0.221
             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: 11.343gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:26 2012 Page  22


 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  0.353782   -0.090
             Sigmas  :                            0.000222    0.053
             Shft/esd:                                0.01     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307574  0.000000  0.250000    0.112
             Sigmas  :        0.000388                        0.034
             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:  4.016gm/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    3.239
             Sigmas  :                                        0.248
             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    8.528
             Sigmas  :                                        0.344
             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 :      0.04
 Calculated unit cell formula weight:   246.436, density:  6.122gm/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.:    0.11848                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.20907                                                                                                       
 Sigmas   :   0.544700E-01                                                                                                   
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.13216                                                                                                       
 Sigmas   :   0.516722E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.08558                                                                                                       
 Sigmas   :   0.159654                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.41034                                                                                                       
 Sigmas   :   0.759598E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:26 2012 Page  23


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.4307                                                                                                       
 Sigmas   :   0.423844                                                                                                       
 Shift/esd:       0.10                                                                                                       
 Wt. Frac.:    0.33902                                                                                                       
 Sigmas   :   0.910562E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00525                                                                                                       
 Sigmas   :   0.912618E-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    :  9.098226  9.098226  9.098226    90.000    90.000    90.000     753.130
 Sigmas   :  0.000713  0.000713  0.000713     0.000     0.000     0.000       0.177
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950654  4.950654  4.950654    90.000    90.000    90.000     121.335
 Sigmas   :  0.000349  0.000349  0.000349     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746617  4.746617 12.963231    90.000    90.000   120.000     252.937
 Sigmas   :  0.000216  0.000216  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    :  3.592246  3.592246  5.179858    90.000    90.000    90.000      66.842
 Sigmas   :  0.000753  0.000753  0.001820     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.08

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.664228E-01  -6.027260E-01   3.021306E-01  -1.248415E-01   8.787195E-02  -3.699553E-02
 Sigmas   :   3.944691E-03   7.509510E-03   6.644467E-03   6.174476E-03   5.526708E-03   5.141042E-03
 Shift/esd:          -0.08           0.09          -0.07           0.06          -0.04           0.02
 Param.   :           7              8              9             10
 Coeff.   :   2.260078E-02  -7.724224E-03   6.373706E-03  -1.010654E-02
 Sigmas   :   4.512785E-03   4.384659E-03   3.500029E-03   2.558578E-03
 Shift/esd:          -0.01           0.01           0.02           0.00
 Background coef. sum(shift/error)**2 :      0.03

 CPU times for matrix build     1.12 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 591:       1.07 Time:    1.12 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:26 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  3553.0     0.0522 0.0598 0.0600 0.0661 0.0000 0.0000     0   0.404   0.988
 Powder totals     3729  3553.0     0.0522 0.0598 0.0600 0.0661 0.0000 0.0000     0   0.404

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 592 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5530E+03 (-1.6976E+00)
 Reduced CHI**2 = 0.9605     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0945
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4056E-03      3.39

 The value of the determinant is  4.6379*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    0.107
             Sigmas  :                                        0.376
             Shft/esd:                                        -0.23
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O-2   (  2) Values  : 1.000  0.144618  0.150080  0.468316    1.811
             Sigmas  :                                        0.249
             Shft/esd:                                         0.09
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000    0.107
             Sigmas  :                                        0.376
             Shft/esd:                                        -0.23
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 NA    (  5) Values  : 1.000  0.224758  0.224758  0.224758    3.426
             Sigmas  :                                        0.895
             Shft/esd:                                         0.06
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.12
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.804
             Sigmas  :                                        0.221
             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: 11.343gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:27 2012 Page  25


 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  0.353783   -0.090
             Sigmas  :                            0.000222    0.053
             Shft/esd:                                0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307571  0.000000  0.250000    0.112
             Sigmas  :        0.000388                        0.034
             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:  4.016gm/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    3.261
             Sigmas  :                                        0.249
             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    8.571
             Sigmas  :                                        0.344
             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:  6.122gm/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.:    0.11835                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.20976                                                                                                       
 Sigmas   :   0.546517E-01                                                                                                   
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.13209                                                                                                       
 Sigmas   :   0.517910E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.08742                                                                                                       
 Sigmas   :   0.160590                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.41003                                                                                                       
 Sigmas   :   0.763601E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:27 2012 Page  26


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.4582                                                                                                       
 Sigmas   :   0.426718                                                                                                       
 Shift/esd:       0.06                                                                                                       
 Wt. Frac.:    0.33954                                                                                                       
 Sigmas   :   0.915000E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00408                                                                                                       
 Sigmas   :   0.916683E-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    :  9.098211  9.098211  9.098211    90.000    90.000    90.000     753.127
 Sigmas   :  0.000715  0.000715  0.000715     0.000     0.000     0.000       0.178
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950652  4.950652  4.950652    90.000    90.000    90.000     121.335
 Sigmas   :  0.000349  0.000349  0.000349     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746618  4.746618 12.963196    90.000    90.000   120.000     252.936
 Sigmas   :  0.000216  0.000216  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    :  3.592283  3.592283  5.179817    90.000    90.000    90.000      66.843
 Sigmas   :  0.000754  0.000754  0.001826     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.03

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.662819E-01  -6.024367E-01   3.019000E-01  -1.246187E-01   8.774150E-02  -3.692205E-02
 Sigmas   :   3.970903E-03   7.563541E-03   6.680782E-03   6.194413E-03   5.529536E-03   5.140522E-03
 Shift/esd:          -0.04           0.04          -0.03           0.04          -0.02           0.01
 Param.   :           7              8              9             10
 Coeff.   :   2.255091E-02  -7.679009E-03   6.408812E-03  -1.008201E-02
 Sigmas   :   4.513937E-03   4.384529E-03   3.497369E-03   2.557111E-03
 Shift/esd:          -0.01           0.01           0.01           0.01
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.15 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 592:       0.38 Time:    1.17 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:27 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  3552.6     0.0522 0.0598 0.0599 0.0661 0.0000 0.0000     0   0.405   0.988
 Powder totals     3729  3552.6     0.0522 0.0598 0.0599 0.0661 0.0000 0.0000     0   0.405

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 593 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5526E+03 (-1.7023E+00)
 Reduced CHI**2 = 0.9604     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0943
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4043E-03      3.39

 The value of the determinant is  4.2643*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    0.063
             Sigmas  :                                        0.358
             Shft/esd:                                        -0.12
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O-2   (  2) Values  : 1.000  0.144618  0.150080  0.468316    1.822
             Sigmas  :                                        0.250
             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    0.063
             Sigmas  :                                        0.358
             Shft/esd:                                        -0.12
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 NA    (  5) Values  : 1.000  0.224758  0.224758  0.224758    3.457
             Sigmas  :                                        0.902
             Shft/esd:                                         0.04
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.03
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.805
             Sigmas  :                                        0.221
             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: 11.343gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:29 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  0.353783   -0.089
             Sigmas  :                            0.000222    0.053
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307570  0.000000  0.250000    0.112
             Sigmas  :        0.000388                        0.034
             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:  4.016gm/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    3.278
             Sigmas  :                                        0.250
             Shft/esd:                                         0.07
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.602
             Sigmas  :                                        0.344
             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:  6.122gm/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.:    0.11827                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.21006                                                                                                       
 Sigmas   :   0.547380E-01                                                                                                   
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.13204                                                                                                       
 Sigmas   :   0.518420E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.08776                                                                                                       
 Sigmas   :   0.160985                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.40978                                                                                                       
 Sigmas   :   0.765287E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:29 2012 Page  29


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.4766                                                                                                       
 Sigmas   :   0.428416                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.33991                                                                                                       
 Sigmas   :   0.917518E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00384                                                                                                       
 Sigmas   :   0.918404E-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    :  9.098204  9.098204  9.098204    90.000    90.000    90.000     753.125
 Sigmas   :  0.000716  0.000716  0.000716     0.000     0.000     0.000       0.178
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950652  4.950652  4.950652    90.000    90.000    90.000     121.335
 Sigmas   :  0.000349  0.000349  0.000349     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746619  4.746619 12.963176    90.000    90.000   120.000     252.936
 Sigmas   :  0.000216  0.000216  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    :  3.592305  3.592305  5.179794    90.000    90.000    90.000      66.843
 Sigmas   :  0.000755  0.000755  0.001830     0.000     0.000     0.000       0.020
 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.   :   8.662437E-01  -6.023518E-01   3.018299E-01  -1.245217E-01   8.768539E-02  -3.689065E-02
 Sigmas   :   3.988396E-03   7.600939E-03   6.707058E-03   6.210658E-03   5.534296E-03   5.142165E-03
 Shift/esd:          -0.01           0.01          -0.01           0.02          -0.01           0.01
 Param.   :           7              8              9             10
 Coeff.   :   2.253090E-02  -7.654537E-03   6.431683E-03  -1.006524E-02
 Sigmas   :   4.515422E-03   4.385174E-03   3.495850E-03   2.556416E-03
 Shift/esd:           0.00           0.01           0.01           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 593:       0.13 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:29 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  3552.4     0.0522 0.0597 0.0599 0.0660 0.0000 0.0000     0   0.405   0.988
 Powder totals     3729  3552.4     0.0522 0.0597 0.0599 0.0660 0.0000 0.0000     0   0.405

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 594 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5524E+03 (-1.7041E+00)
 Reduced CHI**2 = 0.9604     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0944
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4038E-03      3.39

 The value of the determinant is  4.0798*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    0.042
             Sigmas  :                                        0.349
             Shft/esd:                                        -0.06
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.144618  0.150080  0.468316    1.827
             Sigmas  :                                        0.250
             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    0.042
             Sigmas  :                                        0.349
             Shft/esd:                                        -0.06
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.224758  0.224758  0.224758    3.475
             Sigmas  :                                        0.907
             Shft/esd:                                         0.02
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.01
 Calculated unit cell formula weight:   898.304, density:  1.981gm/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    1.807
             Sigmas  :                                        0.221
             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: 11.343gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:30 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  0.353784   -0.090
             Sigmas  :                            0.000222    0.053
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307570  0.000000  0.250000    0.112
             Sigmas  :        0.000388                        0.034
             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:  4.016gm/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    3.291
             Sigmas  :                                        0.251
             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    8.624
             Sigmas  :                                        0.345
             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:  6.122gm/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.:    0.11822                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.21019                                                                                                       
 Sigmas   :   0.547783E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13200                                                                                                       
 Sigmas   :   0.518606E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.08764                                                                                                       
 Sigmas   :   0.161137                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.40960                                                                                                       
 Sigmas   :   0.765923E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:30 2012 Page  32


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.4895                                                                                                       
 Sigmas   :   0.429471                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.34019                                                                                                       
 Sigmas   :   0.919001E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00388                                                                                                       
 Sigmas   :   0.919204E-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    :  9.098199  9.098199  9.098199    90.000    90.000    90.000     753.124
 Sigmas   :  0.000717  0.000717  0.000717     0.000     0.000     0.000       0.178
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000349  0.000349  0.000349     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746619  4.746619 12.963166    90.000    90.000   120.000     252.936
 Sigmas   :  0.000216  0.000216  0.001105     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592318  3.592318  5.179780    90.000    90.000    90.000      66.844
 Sigmas   :  0.000756  0.000756  0.001833     0.000     0.000     0.000       0.020
 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.   :   8.662397E-01  -6.023378E-01   3.018175E-01  -1.244790E-01   8.766332E-02  -3.688016E-02
 Sigmas   :   3.998117E-03   7.622244E-03   6.722258E-03   6.220666E-03   5.537803E-03   5.143729E-03
 Shift/esd:           0.00           0.00           0.00           0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.252537E-02  -7.642549E-03   6.449571E-03  -1.005522E-02
 Sigmas   :   4.516486E-03   4.385781E-03   3.495061E-03   2.556143E-03
 Shift/esd:           0.00           0.00           0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 594:       0.05 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:30 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  3552.3     0.0522 0.0597 0.0599 0.0660 0.0000 0.0000     0   0.405   0.988
 Powder totals     3729  3552.3     0.0522 0.0597 0.0599 0.0660 0.0000 0.0000     0   0.405

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 595 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5523E+03 (-1.7051E+00)
 Reduced CHI**2 = 0.9604     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0946
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4036E-03      3.39

 The value of the determinant is  3.9885*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    0.032
             Sigmas  :                                        0.344
             Shft/esd:                                        -0.03
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.144618  0.150080  0.468316    1.830
             Sigmas  :                                        0.250
             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    0.032
             Sigmas  :                                        0.344
             Shft/esd:                                        -0.03
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.224758  0.224758  0.224758    3.485
             Sigmas  :                                        0.909
             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:  1.981gm/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    1.808
             Sigmas  :                                        0.221
             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: 11.343gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:31 2012 Page  34


 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  0.353784   -0.090
             Sigmas  :                            0.000222    0.053
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307570  0.000000  0.250000    0.112
             Sigmas  :        0.000388                        0.034
             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:  4.016gm/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    3.301
             Sigmas  :                                        0.251
             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    8.640
             Sigmas  :                                        0.345
             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:  6.122gm/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.:    0.11818                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.21026                                                                                                       
 Sigmas   :   0.548024E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13197                                                                                                       
 Sigmas   :   0.518705E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.08738                                                                                                       
 Sigmas   :   0.161216                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.40946                                                                                                       
 Sigmas   :   0.766257E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:31 2012 Page  35


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.4987                                                                                                       
 Sigmas   :   0.430197                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.34039                                                                                                       
 Sigmas   :   0.920011E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00402                                                                                                       
 Sigmas   :   0.919718E-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    :  9.098197  9.098197  9.098197    90.000    90.000    90.000     753.123
 Sigmas   :  0.000717  0.000717  0.000717     0.000     0.000     0.000       0.178
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000349  0.000349  0.000349     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.963160    90.000    90.000   120.000     252.936
 Sigmas   :  0.000216  0.000216  0.001105     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592327  3.592327  5.179772    90.000    90.000    90.000      66.844
 Sigmas   :  0.000757  0.000757  0.001835     0.000     0.000     0.000       0.020
 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.   :   8.662432E-01  -6.023409E-01   3.018194E-01  -1.244550E-01   8.765297E-02  -3.687574E-02
 Sigmas   :   4.003061E-03   7.633300E-03   6.730156E-03   6.226066E-03   5.539795E-03   5.144686E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.252453E-02  -7.635506E-03   6.463414E-03  -1.004905E-02
 Sigmas   :   4.517080E-03   4.386150E-03   3.494653E-03   2.556030E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.12 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 595:       0.02 Time:    1.12 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:31 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  3552.3     0.0522 0.0597 0.0599 0.0660 0.0000 0.0000     0   0.405   0.988
 Powder totals     3729  3552.3     0.0522 0.0597 0.0599 0.0660 0.0000 0.0000     0   0.405

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 596 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5523E+03 (-1.7055E+00)
 Reduced CHI**2 = 0.9603     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2017 R(F**2) =  0.0948
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4037E-03      3.39

 The value of the determinant is  3.9446*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    0.027
             Sigmas  :                                        0.342
             Shft/esd:                                        -0.02
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.144618  0.150080  0.468316    1.831
             Sigmas  :                                        0.251
             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    0.027
             Sigmas  :                                        0.342
             Shft/esd:                                        -0.02
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.224758  0.224758  0.224758    3.491
             Sigmas  :                                        0.910
             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:  1.981gm/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    1.809
             Sigmas  :                                        0.221
             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: 11.343gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:32 2012 Page  37


 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  0.353784   -0.090
             Sigmas  :                            0.000222    0.053
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307569  0.000000  0.250000    0.112
             Sigmas  :        0.000388                        0.034
             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:  4.016gm/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    3.309
             Sigmas  :                                        0.252
             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    8.652
             Sigmas  :                                        0.345
             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:  6.122gm/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.:    0.11816                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.21029                                                                                                       
 Sigmas   :   0.548113E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13194                                                                                                       
 Sigmas   :   0.518698E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.08712                                                                                                       
 Sigmas   :   0.161217                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.40936                                                                                                       
 Sigmas   :   0.766242E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 17:25:32 2012 Page  38


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.5055                                                                                                       
 Sigmas   :   0.430659                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.34054                                                                                                       
 Sigmas   :   0.920602E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00417                                                                                                       
 Sigmas   :   0.919829E-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    :  9.098196  9.098196  9.098196    90.000    90.000    90.000     753.123
 Sigmas   :  0.000717  0.000717  0.000717     0.000     0.000     0.000       0.178
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000349  0.000349  0.000349     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.963156    90.000    90.000   120.000     252.936
 Sigmas   :  0.000216  0.000216  0.001104     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592333  3.592333  5.179767    90.000    90.000    90.000      66.844
 Sigmas   :  0.000758  0.000758  0.001836     0.000     0.000     0.000       0.020
 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.   :   8.662470E-01  -6.023453E-01   3.018225E-01  -1.244380E-01   8.764619E-02  -3.687307E-02
 Sigmas   :   4.005533E-03   7.638859E-03   6.734166E-03   6.228861E-03   5.540846E-03   5.145210E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.252445E-02  -7.630697E-03   6.474136E-03  -1.004478E-02
 Sigmas   :   4.517408E-03   4.386365E-03   3.494452E-03   2.555986E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 596:       0.01 Time:    1.14 sec

----------------------------------------------
     Archiving SOD_25TNS_FL.EXP as SOD_25TNS_FL.O0B
----------------------------------------------


----------------------------------------------
     Archiving SOD_25TNS_FL.EXP as SOD_25TNS_FL.O0C
----------------------------------------------

1Sodalite                                                                    Version        Apr 29 14:50:42 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 :
     HSTRY231 EXPGUI 1175 1177 (13 changes) -- 04/29/13 14:50:41                 
 Data for bank  1 read from file PRL77438_77439_77440-0.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   0.0535
 Histogram no.  1 on file SOD_25TNS_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  =  9.098196  9.098196  9.098196  angles =    90.000    90.000    90.000
  volume =     753.123
 Lattice parameters for phase 2 are:
  a,b,c  =  4.950651  4.950651  4.950651  angles =    90.000    90.000    90.000
  volume =     121.335
 Lattice parameters for phase 3 are:
  a,b,c  =  4.746620  4.746620 12.963156  angles =    90.000    90.000   120.000
  volume =     252.936
 Lattice parameters for phase 4 are:
  a,b,c  =  3.592333  3.592333  5.179767  angles =    90.000    90.000    90.000
  volume =      66.844
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.127973E+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   0.3942 for phase 1
 Minimum d-spacing used to generate reflections   0.9514 for phase 1
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  3060
 Number of reflections generated for phase 1 is  1187
 Total number of reflections generated for all phases is  1187
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.20 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  274
 CPU time =   0.00 sec. to update file 

----------------------------------------------
     Archiving SOD_25TNS_FL.EXP as SOD_25TNS_FL.O0D
----------------------------------------------

1Sodalite                                                                    Version        Apr 29 14:50:53 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 :
     HSTRY233 EXPGUI 1175 1177 (1 changes) -- 04/29/13 14:50:52                  
 Data for bank  1 read from file PRL77438_77439_77440-0.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   0.0541
 Histogram no.  1 on file SOD_25TNS_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  =  9.098196  9.098196  9.098196  angles =    90.000    90.000    90.000
  volume =     753.123
 Lattice parameters for phase 2 are:
  a,b,c  =  4.950651  4.950651  4.950651  angles =    90.000    90.000    90.000
  volume =     121.335
 Lattice parameters for phase 3 are:
  a,b,c  =  4.746620  4.746620 12.963156  angles =    90.000    90.000   120.000
  volume =     252.936
 Lattice parameters for phase 4 are:
  a,b,c  =  3.592333  3.592333  5.179767  angles =    90.000    90.000    90.000
  volume =      66.844
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.127973E+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   0.3942 for phase 1
 Minimum d-spacing used to generate reflections   0.9514 for phase 1
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  3060
 Number of reflections generated for phase 1 is  1187
 Total number of reflections generated for all phases is  1187
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.16 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  274
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 29 14:50:55 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_25TNS_FL.EXP
 The last history record is :
     HSTRY234 POWPREF Win32  Apr 29 14:50:53 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 14:50:55 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 
 
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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 0.0   0
 O-2     2 O1         24    1    1.0000   0 0.1446   0 0.1501   0 0.4683   0 1.8   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 0.0   0
 NA      5 Na1         8  3(111) 1.0000   0 0.2248   0 0.2248   0 0.2248   0 3.5   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 1.8   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 0.3538   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3076   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  Apr 29 14:50:55 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 3.3   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 8.7   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   
    9.098196   9.098196   9.098196   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.950651   4.950651   4.950651   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   :   4.08014E-02   8   4.08014E-02   9   4.08014E-02   A  -9.92941E-10   0  -9.92941E-10   0  -9.92941E-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 3 are:
     a          b          c          alpha      beta     gamma   
    4.746620   4.746620  12.963156   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   :   5.91793E-02   B   5.91793E-02   C   5.95084E-03   D   5.91793E-02   E  -7.91011E-10   0  -7.91011E-10   0
 Constr. :          1.000  2          1.000  2          1.000  3          1.000  2          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.592333   3.592333   5.179767   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   :   7.74902E-02   F   7.74902E-02  10   3.72717E-02  11  -1.88580E-09   0  -1.30786E-09   0  -1.30786E-09   0
 Constr. :          1.000  4          1.000  4          1.000  5          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:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  3
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 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:                  

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.0042      12
 Dmp/Cnst:    0     1.000  6

 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

 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:50:55 2013 Page   6

 Extinction coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  

 Extinction coefficients for phase no.  4:

 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:                  
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:50:55 2013 Page   7


 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

 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 1.280E+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.  : 0.86625E+00   0-0.60234E+00   0 0.30182E+00   0-0.12444E+00   0 0.87646E-01   0-0.36873E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.22524E-01   0-0.76307E-02   0 0.64741E-02   0-0.10045E-01   0
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:50:55 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  93881.     0.2679 0.2430 0.5641 0.4426 0.0000 0.0000     0   0.017   0.980
 Powder totals     3830  93881.     0.2679 0.2430 0.5641 0.4426 0.0000 0.0000     0   0.017

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 597 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.3881E+04 ( 1.0308E+03)
 Reduced CHI**2 =  24.60     for   13 variables                     

 CPU times for matrix build     1.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 597:       0.00 Time:    1.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:50:57 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 1.60962E+05 0.3508 0.2695 0.6727 0.4870 0.0000 0.0000     0   0.023   0.980
 Powder totals     3830 1.60962E+05 0.3508 0.2695 0.6727 0.4870 0.0000 0.0000     0   0.023

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 598 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.6096E+05 ( 1.7986E+03)
 Reduced CHI**2 =  42.17     for   13 variables                     
 After matrix normalization and Marquardt modification:

   13 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  1UISO was not refined
         Variable 3  2X    was not refined
         Variable 3  2UISO was not refined
         Variable 4  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 2   RM11 was not refined
         Variable 3   RM11 was not refined
         Variable 3   RM33 was not refined
         Variable 4   RM11 was not refined
         Variable 4   RM33 was not refined
         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:  1.981gm/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    1.809
             Sigmas  :                                             
             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: 11.343gm/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  0.353784   -0.090
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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 O     (  2) Values  : 1.000  0.307569  0.000000  0.250000    0.112
             Sigmas  :        0.000000                             
             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:  4.016gm/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    3.309
             Sigmas  :                                             
             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    8.652
             Sigmas  :                                             
             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 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.122gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00420                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.963156    90.000    90.000   120.000     252.936
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592333  3.592333  5.179767    90.000    90.000    90.000      66.844
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.77 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 598:       0.00 Time:    0.77 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:50:58 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 1.72540E+05 0.3632 0.2626 0.6253 0.4689 0.0000 0.0000     0   0.023   0.980
 Powder totals     3830 1.72540E+05 0.3632 0.2626 0.6253 0.4689 0.0000 0.0000     0   0.023

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 599 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.7254E+05 ( 1.9311E+03)
 Reduced CHI**2 =  45.20     for   13 variables                     
 After matrix normalization and Marquardt modification:

   13 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  1UISO was not refined
         Variable 3  2X    was not refined
         Variable 3  2UISO was not refined
         Variable 4  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 2   RM11 was not refined
         Variable 3   RM11 was not refined
         Variable 3   RM33 was not refined
         Variable 4   RM11 was not refined
         Variable 4   RM33 was not refined
         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:  1.981gm/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    1.809
             Sigmas  :                                             
             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: 11.343gm/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  0.353784   -0.090
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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 O     (  2) Values  : 1.000  0.307569  0.000000  0.250000    0.112
             Sigmas  :        0.000000                             
             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:  4.016gm/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    3.309
             Sigmas  :                                             
             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    8.652
             Sigmas  :                                             
             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 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.122gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00420                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.963156    90.000    90.000   120.000     252.936
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592333  3.592333  5.179767    90.000    90.000    90.000      66.844
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.77 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 599:       0.00 Time:    0.77 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:50:59 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 1.81820E+05 0.3729 0.2555 0.5913 0.4520 0.0000 0.0000     0   0.022   0.980
 Powder totals     3830 1.81820E+05 0.3729 0.2555 0.5913 0.4520 0.0000 0.0000     0   0.022

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 600 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.8182E+05 ( 2.0373E+03)
 Reduced CHI**2 =  47.63     for   13 variables                     
 After matrix normalization and Marquardt modification:

   13 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  1UISO was not refined
         Variable 3  2X    was not refined
         Variable 3  2UISO was not refined
         Variable 4  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 2   RM11 was not refined
         Variable 3   RM11 was not refined
         Variable 3   RM33 was not refined
         Variable 4   RM11 was not refined
         Variable 4   RM33 was not refined
         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:  1.981gm/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    1.809
             Sigmas  :                                             
             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: 11.343gm/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  0.353784   -0.090
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Apr 29 14:50:59 2013 Page  14

 O     (  2) Values  : 1.000  0.307569  0.000000  0.250000    0.112
             Sigmas  :        0.000000                             
             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:  4.016gm/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    3.309
             Sigmas  :                                             
             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    8.652
             Sigmas  :                                             
             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 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.122gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00420                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.963156    90.000    90.000   120.000     252.936
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592333  3.592333  5.179767    90.000    90.000    90.000      66.844
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.73 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 600:       0.00 Time:    0.73 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:50:59 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 1.87921E+05 0.3791 0.2527 0.5751 0.4446 0.0000 0.0000     0   0.022   0.980
 Powder totals     3830 1.87921E+05 0.3791 0.2527 0.5751 0.4446 0.0000 0.0000     0   0.022

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 601 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.8792E+05 ( 2.1071E+03)
 Reduced CHI**2 =  49.23     for   13 variables                     
 After matrix normalization and Marquardt modification:

   13 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  1UISO was not refined
         Variable 3  2X    was not refined
         Variable 3  2UISO was not refined
         Variable 4  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 2   RM11 was not refined
         Variable 3   RM11 was not refined
         Variable 3   RM33 was not refined
         Variable 4   RM11 was not refined
         Variable 4   RM33 was not refined
         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:  1.981gm/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    1.809
             Sigmas  :                                             
             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: 11.343gm/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  0.353784   -0.090
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Apr 29 14:51:00 2013 Page  16

 O     (  2) Values  : 1.000  0.307569  0.000000  0.250000    0.112
             Sigmas  :        0.000000                             
             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:  4.016gm/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    3.309
             Sigmas  :                                             
             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    8.652
             Sigmas  :                                             
             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 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.122gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00420                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.963156    90.000    90.000   120.000     252.936
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592333  3.592333  5.179767    90.000    90.000    90.000      66.844
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.77 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 601:       0.00 Time:    0.78 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:51:00 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 1.92002E+05 0.3832 0.2520 0.5695 0.4423 0.0000 0.0000     0   0.021   0.980
 Powder totals     3830 1.92002E+05 0.3832 0.2520 0.5695 0.4423 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 602 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.9200E+05 ( 2.1538E+03)
 Reduced CHI**2 =  50.30     for   13 variables                     
 After matrix normalization and Marquardt modification:

   13 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  1UISO was not refined
         Variable 3  2X    was not refined
         Variable 3  2UISO was not refined
         Variable 4  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 2   RM11 was not refined
         Variable 3   RM11 was not refined
         Variable 3   RM33 was not refined
         Variable 4   RM11 was not refined
         Variable 4   RM33 was not refined
         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:  1.981gm/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    1.809
             Sigmas  :                                             
             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: 11.343gm/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  0.353784   -0.090
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Apr 29 14:51:01 2013 Page  18

 O     (  2) Values  : 1.000  0.307569  0.000000  0.250000    0.112
             Sigmas  :        0.000000                             
             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:  4.016gm/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    3.309
             Sigmas  :                                             
             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    8.652
             Sigmas  :                                             
             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 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.122gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00420                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.963156    90.000    90.000   120.000     252.936
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592333  3.592333  5.179767    90.000    90.000    90.000      66.844
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.77 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 602:       0.00 Time:    0.77 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:51:01 2013 Page  19


 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 1.94002E+05 0.3852 0.2515 0.5672 0.4410 0.0000 0.0000     0   0.021   0.980
 Powder totals     3830 1.94002E+05 0.3852 0.2515 0.5672 0.4410 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 603 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.9400E+05 ( 2.1767E+03)
 Reduced CHI**2 =  50.83     for   13 variables                     
 After matrix normalization and Marquardt modification:

   13 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  1UISO was not refined
         Variable 3  2X    was not refined
         Variable 3  2UISO was not refined
         Variable 4  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 2   RM11 was not refined
         Variable 3   RM11 was not refined
         Variable 3   RM33 was not refined
         Variable 4   RM11 was not refined
         Variable 4   RM33 was not refined
         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:  1.981gm/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    1.809
             Sigmas  :                                             
             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: 11.343gm/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  0.353784   -0.090
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Apr 29 14:51:02 2013 Page  20

 O     (  2) Values  : 1.000  0.307569  0.000000  0.250000    0.112
             Sigmas  :        0.000000                             
             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:  4.016gm/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    3.309
             Sigmas  :                                             
             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    8.652
             Sigmas  :                                             
             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 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.122gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00420                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.963156    90.000    90.000   120.000     252.936
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592333  3.592333  5.179767    90.000    90.000    90.000      66.844
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.73 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 603:       0.00 Time:    0.73 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:51:02 2013 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  3830 1.94843E+05 0.3860 0.2512 0.5661 0.4403 0.0000 0.0000     0   0.021   0.980
 Powder totals     3830 1.94843E+05 0.3860 0.2512 0.5661 0.4403 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 604 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.9484E+05 ( 2.1863E+03)
 Reduced CHI**2 =  51.05     for   13 variables                     
 After matrix normalization and Marquardt modification:

   13 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  1UISO was not refined
         Variable 3  2X    was not refined
         Variable 3  2UISO was not refined
         Variable 4  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 2   RM11 was not refined
         Variable 3   RM11 was not refined
         Variable 3   RM33 was not refined
         Variable 4   RM11 was not refined
         Variable 4   RM33 was not refined
         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:  1.981gm/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    1.809
             Sigmas  :                                             
             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: 11.343gm/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  0.353784   -0.090
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Apr 29 14:51:02 2013 Page  22

 O     (  2) Values  : 1.000  0.307569  0.000000  0.250000    0.112
             Sigmas  :        0.000000                             
             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:  4.016gm/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    3.309
             Sigmas  :                                             
             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    8.652
             Sigmas  :                                             
             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 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.122gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00420                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.963156    90.000    90.000   120.000     252.936
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592333  3.592333  5.179767    90.000    90.000    90.000      66.844
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.77 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 604:       0.00 Time:    0.77 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:51:02 2013 Page  23


 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 1.95155E+05 0.3863 0.2508 0.5655 0.4397 0.0000 0.0000     0   0.021   0.980
 Powder totals     3830 1.95155E+05 0.3863 0.2508 0.5655 0.4397 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 605 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.9515E+05 ( 2.1899E+03)
 Reduced CHI**2 =  51.13     for   13 variables                     
 After matrix normalization and Marquardt modification:

   13 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  1UISO was not refined
         Variable 3  2X    was not refined
         Variable 3  2UISO was not refined
         Variable 4  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 2   RM11 was not refined
         Variable 3   RM11 was not refined
         Variable 3   RM33 was not refined
         Variable 4   RM11 was not refined
         Variable 4   RM33 was not refined
         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:  1.981gm/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    1.809
             Sigmas  :                                             
             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: 11.343gm/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  0.353784   -0.090
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Apr 29 14:51:03 2013 Page  24

 O     (  2) Values  : 1.000  0.307569  0.000000  0.250000    0.112
             Sigmas  :        0.000000                             
             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:  4.016gm/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    3.309
             Sigmas  :                                             
             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    8.652
             Sigmas  :                                             
             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 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.122gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00420                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.963156    90.000    90.000   120.000     252.936
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592333  3.592333  5.179767    90.000    90.000    90.000      66.844
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.75 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 605:       0.00 Time:    0.75 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:51:03 2013 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  3830 1.95252E+05 0.3864 0.2506 0.5651 0.4393 0.0000 0.0000     0   0.021   0.980
 Powder totals     3830 1.95252E+05 0.3864 0.2506 0.5651 0.4393 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 606 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.9525E+05 ( 2.1910E+03)
 Reduced CHI**2 =  51.15     for   13 variables                     
 After matrix normalization and Marquardt modification:

   13 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  1UISO was not refined
         Variable 3  2X    was not refined
         Variable 3  2UISO was not refined
         Variable 4  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 2   RM11 was not refined
         Variable 3   RM11 was not refined
         Variable 3   RM33 was not refined
         Variable 4   RM11 was not refined
         Variable 4   RM33 was not refined
         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:  1.981gm/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    1.809
             Sigmas  :                                             
             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: 11.343gm/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  0.353784   -0.090
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Apr 29 14:51:04 2013 Page  26

 O     (  2) Values  : 1.000  0.307569  0.000000  0.250000    0.112
             Sigmas  :        0.000000                             
             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:  4.016gm/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    3.309
             Sigmas  :                                             
             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    8.652
             Sigmas  :                                             
             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 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.122gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.00420                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950651  4.950651  4.950651    90.000    90.000    90.000     121.335
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.963156    90.000    90.000   120.000     252.936
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592333  3.592333  5.179767    90.000    90.000    90.000      66.844
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.75 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 606:       0.00 Time:    0.75 sec

 Convergence was achieved
