1Sodalite                                                                    Version        Oct 29 21:52:55 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 :
     HSTRY188 GENLES  Win32  Oct 29 21:50:45 2012 Sdsq= 0.803E+04 S/E=  17.0     
 Data for bank  1 read from file PRL77425_77427-0.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   0.0361
 Histogram no.  1 on file SOD_40TNS.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  =  8.923553  8.923553  8.923553  angles =    90.000    90.000    90.000
  volume =     710.581
 Lattice parameters for phase 2 are:
  a,b,c  =  4.923301  4.923301  4.923301  angles =    90.000    90.000    90.000
  volume =     119.335
 Lattice parameters for phase 3 are:
  a,b,c  =  4.744460  4.744460 12.960589  angles =    90.000    90.000   120.000
  volume =     252.656
 Lattice parameters for phase 4 are:
  a,b,c  =  3.589130  3.589130  5.177800  angles =    90.000    90.000    90.000
  volume =      66.700
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.351962E+02  -0.115958E+01   0.000000E+00   0.241251E+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
    0.100000E+02   0.745081E+01   0.000000E+00   0.306029E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.321537E+03  -0.276470E+02   0.000000E+00   0.108413E+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
    0.636711E+03   0.745081E+01   0.000000E+00   0.128498E+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   0.3720 for phase 1
 Minimum d-spacing used to generate reflections   0.4018 for phase 2
 Minimum d-spacing used to generate reflections   0.3787 for phase 3
 Minimum d-spacing used to generate reflections   0.3986 for phase 4
 Minimum d-spacing used to generate reflections   0.8898 for phase 1
 Minimum d-spacing used to generate reflections   0.9650 for phase 2
 Minimum d-spacing used to generate reflections   0.9096 for phase 3
 Minimum d-spacing used to generate reflections   0.9575 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4767
 Number of reflections generated for phase 1 is  1324
 Number of reflections generated for phase 2 is    74
 Number of reflections generated for phase 3 is   552
 Number of reflections generated for phase 4 is   322
 Total number of reflections generated for all phases is  2272
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.28 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  892
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Oct 29 21:52:59 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_40TNS.EXP
 The last history record is :
     HSTRY189 POWPREF Win32  Oct 29 21:52:55 2012                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:52:59 2012 Page   2


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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:52:59 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 1.6   1

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3540   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3063   4 0.0000   0 0.2500   0 0.0   5

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:52:59 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 1.6   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.3   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.923553   8.923553   8.923553   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   :   1.25581E-02   8   1.25581E-02   9   1.25581E-02   A  -3.05613E-10   0  -3.05613E-10   0  -3.05613E-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   
    4.923301   4.923301   4.923301   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   :   4.12560E-02   B   4.12560E-02   C   4.12560E-02   D  -1.00400E-09   0  -1.00400E-09   0  -1.00400E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.744460   4.744460  12.960589   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   :   5.92332E-02   E   5.92332E-02   F   5.95320E-03  10   5.92332E-02  11  -7.91528E-10   0  -7.91528E-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   
    3.589130   3.589130   5.177800   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   :   7.76286E-02  12   7.76286E-02  13   3.73001E-02  14  -1.88916E-09   0  -1.30952E-09   0  -1.30952E-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 21:52:59 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    1.9038      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.1500      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    8.2393      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.4423      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 21:52:59 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 21:52:59 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 3.520E+01   0-1.160E+00   0 0.000E+00   0 2.413E+01   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 3.060E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+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.  : 0.14077E+01  19-0.15336E+00  1A 0.20328E+00  1B-0.19598E+00  1C-0.32831E-01  1D-0.30739E-01  1E
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.78244E-01  1F 0.52802E-01  20 0.67054E-01  21 0.10850E-01  22 0.16857E-01  23 0.14470E-01  24

 The constraint matrix has     36 terms
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:52:59 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  3830  11222.     0.0618 0.0787 0.0952 0.1242 0.0000 0.0000     0   0.159   0.961
 Powder totals     3830  11222.     0.0618 0.0787 0.0952 0.1242 0.0000 0.0000     0   0.159

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 451 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1222E+04 ( 8.5115E+01)
 Reduced CHI**2 =  2.952     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.4088
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6491E-03      3.19

 The value of the determinant is  9.1411*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.099gm/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    1.399
             Sigmas  :                                        0.335
             Shft/esd:                                        -0.70
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.49

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.49
 Calculated unit cell formula weight:   828.800, density: 11.533gm/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  0.354176   -0.195
             Sigmas  :                            0.000467    0.114
             Shft/esd:                                0.40    -0.76
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.74

 O     (  2) Values  : 1.000  0.305934  0.000000  0.250000   -0.024
             Sigmas  :        0.000766                        0.065
             Shft/esd:           -0.44                         0.13
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.95
 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    1.774
             Sigmas  :                                        0.494
             Shft/esd:                                         0.41
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.17

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.215
             Sigmas  :                                        0.848
             Shft/esd:                                         1.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.07

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.25
 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.:    0.73596E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.95371                                                                                                       
 Sigmas   :   0.139454                                                                                                       
 Shift/esd:       0.36                                                                                                       
 Wt. Frac.:    0.13266                                                                                                       
 Sigmas   :   0.821302E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.0793                                                                                                       
 Sigmas   :   0.329998                                                                                                       
 Shift/esd:      11.91                                                                                                       
 Wt. Frac.:    0.50518                                                                                                       
 Sigmas   :   0.818416E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.2923                                                                                                       
 Sigmas   :   0.698295                                                                                                       
 Shift/esd:       8.67                                                                                                       
 Wt. Frac.:    0.28856                                                                                                       
 Sigmas   :   0.100303E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :    217.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.501538                                                                                                       
 Sigmas   :   0.728488E-01                                                                                                   
 Shift/esd:     -12.91                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    166.77

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.919591  8.919591  8.919591    90.000    90.000    90.000     709.635
 Sigmas   :  0.002349  0.002349  0.002349     0.000     0.000     0.000       0.561
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.919909  4.919909  4.919909    90.000    90.000    90.000     119.089
 Sigmas   :  0.000596  0.000596  0.000596     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743536  4.743536 12.957889    90.000    90.000   120.000     252.505
 Sigmas   :  0.000414  0.000414  0.002135     0.000     0.000     0.000       0.036
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590167  3.590167  5.171326    90.000    90.000    90.000      66.655
 Sigmas   :  0.001634  0.001634  0.004025     0.000     0.000     0.000       0.049
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    502.20

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.339484E+00  -2.304621E-01   1.451286E-01  -2.010588E-01  -4.157694E-03   1.328551E-02
 Sigmas   :   6.993148E-03   1.314532E-02   1.206648E-02   1.126761E-02   1.039607E-02   9.779331E-03
 Shift/esd:          -9.75          -5.87          -4.82          -0.45           2.76           4.50
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.045931E-01   5.723542E-02   5.278359E-02  -7.417709E-03  -2.307333E-03   9.754010E-03
 Sigmas   :   9.126383E-03   8.721769E-03   8.058314E-03   7.260503E-03   5.442737E-03   3.667148E-03
 Shift/esd:           2.89           0.51          -1.77          -2.52          -3.52          -1.29
 Background coef. sum(shift/error)**2 :    212.86

 CPU times for matrix build     2.45 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 451:     786.50 Time:    2.46 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:02 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  3830  17259.     0.0766 0.0726 0.1859 0.1418 0.0000 0.0000     0   0.091   0.960
 Powder totals     3830  17259.     0.0766 0.0726 0.1859 0.1418 0.0000 0.0000     0   0.091

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 452 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.7259E+04 ( 1.5435E+02)
 Reduced CHI**2 =  4.541     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.4084
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3102E-03      3.51

 The value of the determinant is  3.1885*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.102gm/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    1.151
             Sigmas  :                                        1.049
             Shft/esd:                                        -0.24
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.06
 Calculated unit cell formula weight:   828.800, density: 11.557gm/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  0.354253   -0.239
             Sigmas  :                            0.000991    0.236
             Shft/esd:                                0.08    -0.19
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.305798  0.000000  0.250000   -0.014
             Sigmas  :        0.001648                        0.142
             Shft/esd:           -0.08                         0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.05
 Calculated unit cell formula weight:   611.766, density:  4.023gm/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    1.930
             Sigmas  :                                        1.092
             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    8.262
             Sigmas  :                                        1.893
             Shft/esd:                                         0.55
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.31

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.33
 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.:    0.46057E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.53893                                                                                                       
 Sigmas   :   0.498873                                                                                                       
 Shift/esd:       1.17                                                                                                       
 Wt. Frac.:    0.10789                                                                                                       
 Sigmas   :   0.189118E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.8058                                                                                                       
 Sigmas   :    1.88783                                                                                                       
 Shift/esd:       3.56                                                                                                       
 Wt. Frac.:    0.52713                                                                                                       
 Sigmas   :   0.280002E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    25.2413                                                                                                       
 Sigmas   :    3.33435                                                                                                       
 Shift/esd:       3.28                                                                                                       
 Wt. Frac.:    0.31892                                                                                                       
 Sigmas   :   0.286935E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     24.85

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.533949                                                                                                       
 Sigmas   :   0.910681E-01                                                                                                   
 Shift/esd:       0.36                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.13

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.909047  8.909047  8.909047    90.000    90.000    90.000     707.121
 Sigmas   :  0.008383  0.008383  0.008383     0.000     0.000     0.000       1.996
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.909420  4.909420  4.909420    90.000    90.000    90.000     118.329
 Sigmas   :  0.002020  0.002020  0.002020     0.000     0.000     0.000       0.146
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742555  4.742555 12.955178    90.000    90.000   120.000     252.347
 Sigmas   :  0.000899  0.000899  0.004634     0.000     0.000     0.000       0.079
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591247  3.591247  5.165148    90.000    90.000    90.000      66.615
 Sigmas   :  0.003620  0.003620  0.009178     0.000     0.000     0.000       0.103
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    358.44

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.338555E+00  -2.313242E-01   1.463601E-01  -2.012782E-01  -4.358369E-03   1.235797E-02
 Sigmas   :   8.676249E-03   1.631188E-02   1.497547E-02   1.398997E-02   1.290142E-02   1.213357E-02
 Shift/esd:          -0.11          -0.05           0.08          -0.02          -0.02          -0.08
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.041178E-01   5.747164E-02   5.276154E-02  -8.407692E-03  -3.444889E-03   9.252163E-03
 Sigmas   :   1.132109E-02   1.082174E-02   9.996356E-03   9.007080E-03   6.748371E-03   4.548962E-03
 Shift/esd:          -0.04           0.02           0.00          -0.11          -0.17          -0.11
 Background coef. sum(shift/error)**2 :      0.08

 CPU times for matrix build     2.45 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 452:     148.52 Time:    2.45 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:04 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  3830  5063.6     0.0415 0.0508 0.0673 0.0739 0.0000 0.0000     0   0.309   0.958
 Powder totals     3830  5063.6     0.0415 0.0508 0.0673 0.0739 0.0000 0.0000     0   0.309

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 453 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.0636E+03 ( 1.4482E+01)
 Reduced CHI**2 =  1.332     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1577
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1172E-03      3.93

 The value of the determinant is  1.0581*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.109gm/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    1.493
             Sigmas  :                                        0.366
             Shft/esd:                                         0.94
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.88

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.88
 Calculated unit cell formula weight:   828.800, density: 11.631gm/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  0.354153   -0.222
             Sigmas  :                            0.000299    0.070
             Shft/esd:                               -0.33     0.25
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.18

 O     (  2) Values  : 1.000  0.306038  0.000000  0.250000   -0.015
             Sigmas  :        0.000502                        0.044
             Shft/esd:            0.48                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.23

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.40
 Calculated unit cell formula weight:   611.766, density:  4.026gm/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    1.853
             Sigmas  :                                        0.331
             Shft/esd:                                        -0.23
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.385
             Sigmas  :                                        0.590
             Shft/esd:                                         0.21
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.10
 Calculated unit cell formula weight:   246.436, density:  6.143gm/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.:    0.46951E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.12814                                                                                                       
 Sigmas   :   0.300490                                                                                                       
 Shift/esd:       5.29                                                                                                       
 Wt. Frac.:    0.17883                                                                                                       
 Sigmas   :   0.106891E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    15.0197                                                                                                       
 Sigmas   :    1.61777                                                                                                       
 Shift/esd:      -1.10                                                                                                       
 Wt. Frac.:    0.48026                                                                                                       
 Sigmas   :   0.268855E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.8229                                                                                                       
 Sigmas   :    2.62525                                                                                                       
 Shift/esd:      -0.92                                                                                                       
 Wt. Frac.:    0.29397                                                                                                       
 Sigmas   :   0.238739E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     30.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.576053                                                                                                       
 Sigmas   :   0.504771E-01                                                                                                   
 Shift/esd:       0.83                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.70

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.902614  8.902614  8.902614    90.000    90.000    90.000     705.590
 Sigmas   :  0.004326  0.004326  0.004326     0.000     0.000     0.000       1.029
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.902129  4.902129  4.902129    90.000    90.000    90.000     117.802
 Sigmas   :  0.000777  0.000777  0.000777     0.000     0.000     0.000       0.056
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742407  4.742407 12.954944    90.000    90.000   120.000     252.327
 Sigmas   :  0.000274  0.000274  0.001412     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591225  3.591225  5.164998    90.000    90.000    90.000      66.612
 Sigmas   :  0.001132  0.001132  0.002966     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :   1081.29

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.335853E+00  -2.331095E-01   1.494975E-01  -2.023290E-01  -5.722470E-03   9.085865E-03
 Sigmas   :   4.701590E-03   8.832520E-03   8.112268E-03   7.582415E-03   6.989682E-03   6.573710E-03
 Shift/esd:          -0.57          -0.20           0.39          -0.14          -0.20          -0.50
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.025662E-01   5.830569E-02   5.273370E-02  -1.149258E-02  -7.268009E-03   7.791065E-03
 Sigmas   :   6.133201E-03   5.864464E-03   5.417767E-03   4.882217E-03   3.655203E-03   2.463868E-03
 Shift/esd:          -0.25           0.14          -0.01          -0.63          -1.05          -0.59
 Background coef. sum(shift/error)**2 :      2.75

 CPU times for matrix build     2.46 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 453:     399.51 Time:    2.46 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  3830  4278.4     0.0382 0.0483 0.0550 0.0664 0.0000 0.0000     0   0.355   0.957
 Powder totals     3830  4278.4     0.0382 0.0483 0.0550 0.0664 0.0000 0.0000     0   0.355

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 454 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2784E+03 ( 5.4750E+00)
 Reduced CHI**2 =  1.126     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1495
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1311E-03      3.88

 The value of the determinant is  1.2302*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.114gm/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    1.475
             Sigmas  :                                        0.232
             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: 11.683gm/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  0.354063   -0.210
             Sigmas  :                            0.000287    0.067
             Shft/esd:                               -0.31     0.17
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 O     (  2) Values  : 1.000  0.306225  0.000000  0.250000   -0.019
             Sigmas  :        0.000482                        0.042
             Shft/esd:            0.39                        -0.09
 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 :      0.29
 Calculated unit cell formula weight:   611.766, density:  4.026gm/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    1.757
             Sigmas  :                                        0.305
             Shft/esd:                                        -0.32
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.10

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.400
             Sigmas  :                                        0.557
             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 :      0.10
 Calculated unit cell formula weight:   246.436, density:  6.143gm/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.:    0.46009E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.54655                                                                                                       
 Sigmas   :   0.378814                                                                                                       
 Shift/esd:       1.10                                                                                                       
 Wt. Frac.:    0.19300                                                                                                       
 Sigmas   :   0.129770E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    15.0846                                                                                                       
 Sigmas   :    1.25762                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.47265                                                                                                       
 Sigmas   :   0.207804E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.8440                                                                                                       
 Sigmas   :    2.08646                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.28834                                                                                                       
 Sigmas   :   0.187419E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.22

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.577740                                                                                                       
 Sigmas   :   0.471553E-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    :  8.898865  8.898865  8.898865    90.000    90.000    90.000     704.699
 Sigmas   :  0.003733  0.003733  0.003733     0.000     0.000     0.000       0.887
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.900794  4.900794  4.900794    90.000    90.000    90.000     117.706
 Sigmas   :  0.000421  0.000421  0.000421     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742332  4.742332 12.954767    90.000    90.000   120.000     252.316
 Sigmas   :  0.000262  0.000262  0.001344     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591115  3.591115  5.165215    90.000    90.000    90.000      66.611
 Sigmas   :  0.001065  0.001065  0.002792     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    133.92

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.334166E+00  -2.325719E-01   1.499406E-01  -2.024328E-01  -6.596186E-03   7.683112E-03
 Sigmas   :   4.322186E-03   8.110921E-03   7.452484E-03   6.968769E-03   6.425155E-03   6.041341E-03
 Shift/esd:          -0.39           0.07           0.06          -0.01          -0.14          -0.23
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.017981E-01   5.866629E-02   5.279547E-02  -1.265511E-02  -8.963144E-03   7.206294E-03
 Sigmas   :   5.637514E-03   5.390475E-03   4.981249E-03   4.489763E-03   3.361010E-03   2.264382E-03
 Shift/esd:          -0.14           0.07           0.01          -0.26          -0.50          -0.26
 Background coef. sum(shift/error)**2 :      0.64

 CPU times for matrix build     2.46 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 454:      48.16 Time:    2.46 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:09 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  3830  4211.2     0.0379 0.0480 0.0548 0.0653 0.0000 0.0000     0   0.359   0.956
 Powder totals     3830  4211.2     0.0379 0.0480 0.0548 0.0653 0.0000 0.0000     0   0.359

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 455 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2112E+03 ( 4.7046E+00)
 Reduced CHI**2 =  1.108     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1449
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1245E-03      3.90

 The value of the determinant is  1.2269*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.454
             Sigmas  :                                        0.206
             Shft/esd:                                        -0.10
 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: 11.692gm/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  0.354015   -0.207
             Sigmas  :                            0.000284    0.067
             Shft/esd:                               -0.17     0.06
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.306316  0.000000  0.250000   -0.021
             Sigmas  :        0.000476                        0.041
             Shft/esd:            0.19                        -0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.07
 Calculated unit cell formula weight:   611.766, density:  4.026gm/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    1.704
             Sigmas  :                                        0.292
             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    8.406
             Sigmas  :                                        0.548
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.03
 Calculated unit cell formula weight:   246.436, density:  6.143gm/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.:    0.46679E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.49101                                                                                                       
 Sigmas   :   0.409561                                                                                                       
 Shift/esd:      -0.14                                                                                                       
 Wt. Frac.:    0.19342                                                                                                       
 Sigmas   :   0.142272E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.8457                                                                                                       
 Sigmas   :    1.26510                                                                                                       
 Shift/esd:      -0.19                                                                                                       
 Wt. Frac.:    0.47194                                                                                                       
 Sigmas   :   0.212370E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.4870                                                                                                       
 Sigmas   :    2.07904                                                                                                       
 Shift/esd:      -0.17                                                                                                       
 Wt. Frac.:    0.28796                                                                                                       
 Sigmas   :   0.189571E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.08

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.586390                                                                                                       
 Sigmas   :   0.473257E-01                                                                                                   
 Shift/esd:       0.18                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.03

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896282  8.896282  8.896282    90.000    90.000    90.000     704.086
 Sigmas   :  0.003722  0.003722  0.003722     0.000     0.000     0.000       0.884
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.900259  4.900259  4.900259    90.000    90.000    90.000     117.668
 Sigmas   :  0.000375  0.000375  0.000375     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742285  4.742285 12.954648    90.000    90.000   120.000     252.308
 Sigmas   :  0.000257  0.000257  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    :  3.591067  3.591067  5.165328    90.000    90.000    90.000      66.611
 Sigmas   :  0.001042  0.001042  0.002728     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     30.58

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.333872E+00  -2.323700E-01   1.497672E-01  -2.023396E-01  -6.656657E-03   7.660079E-03
 Sigmas   :   4.290307E-03   8.047179E-03   7.394262E-03   6.912354E-03   6.373804E-03   5.993610E-03
 Shift/esd:          -0.07           0.03          -0.02           0.01          -0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.017008E-01   5.863966E-02   5.268703E-02  -1.280824E-02  -9.119747E-03   7.177807E-03
 Sigmas   :   5.593240E-03   5.348067E-03   4.942687E-03   4.455404E-03   3.335155E-03   2.246284E-03
 Shift/esd:          -0.02           0.00          -0.02          -0.03          -0.05          -0.01
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     2.40 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 455:      10.82 Time:    2.40 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:12 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  3830  4201.8     0.0378 0.0479 0.0547 0.0652 0.0000 0.0000     0   0.360   0.956
 Powder totals     3830  4201.8     0.0378 0.0479 0.0547 0.0652 0.0000 0.0000     0   0.360

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 456 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2018E+03 ( 4.5967E+00)
 Reduced CHI**2 =  1.105     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1430
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1256E-03      3.90

 The value of the determinant is  1.2664*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.440
             Sigmas  :                                        0.204
             Shft/esd:                                        -0.07
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.696gm/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  0.353988   -0.206
             Sigmas  :                            0.000285    0.067
             Shft/esd:                               -0.09     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.306358  0.000000  0.250000   -0.024
             Sigmas  :        0.000477                        0.041
             Shft/esd:            0.09                        -0.05
 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 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.026gm/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    1.675
             Sigmas  :                                        0.286
             Shft/esd:                                        -0.10
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.409
             Sigmas  :                                        0.546
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.143gm/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.:    0.47118E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.44804                                                                                                       
 Sigmas   :   0.401465                                                                                                       
 Shift/esd:      -0.11                                                                                                       
 Wt. Frac.:    0.19336                                                                                                       
 Sigmas   :   0.140778E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.6987                                                                                                       
 Sigmas   :    1.23631                                                                                                       
 Shift/esd:      -0.12                                                                                                       
 Wt. Frac.:    0.47165                                                                                                       
 Sigmas   :   0.209601E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.2702                                                                                                       
 Sigmas   :    2.03000                                                                                                       
 Shift/esd:      -0.11                                                                                                       
 Wt. Frac.:    0.28786                                                                                                       
 Sigmas   :   0.186862E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.592004                                                                                                       
 Sigmas   :   0.476394E-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    :  8.894479  8.894479  8.894479    90.000    90.000    90.000     703.658
 Sigmas   :  0.003683  0.003683  0.003683     0.000     0.000     0.000       0.874
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899998  4.899998  4.899998    90.000    90.000    90.000     117.649
 Sigmas   :  0.000372  0.000372  0.000372     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742255  4.742255 12.954564    90.000    90.000   120.000     252.303
 Sigmas   :  0.000257  0.000257  0.001320     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591047  3.591047  5.165392    90.000    90.000    90.000      66.611
 Sigmas   :  0.001036  0.001036  0.002711     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      9.02

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.333744E+00  -2.322870E-01   1.496593E-01  -2.022851E-01  -6.672130E-03   7.674233E-03
 Sigmas   :   4.287197E-03   8.039298E-03   7.387024E-03   6.904429E-03   6.366535E-03   5.987183E-03
 Shift/esd:          -0.03           0.01          -0.01           0.01           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.016519E-01   5.860697E-02   5.261398E-02  -1.288277E-02  -9.179004E-03   7.170278E-03
 Sigmas   :   5.587175E-03   5.342191E-03   4.937563E-03   4.451000E-03   3.331786E-03   2.243671E-03
 Shift/esd:          -0.01          -0.01          -0.01          -0.02          -0.02           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.48 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 456:       3.21 Time:    2.48 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  3830  4198.8     0.0378 0.0479 0.0547 0.0652 0.0000 0.0000     0   0.360   0.955
 Powder totals     3830  4198.8     0.0378 0.0479 0.0547 0.0652 0.0000 0.0000     0   0.360

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 457 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1988E+03 ( 4.5629E+00)
 Reduced CHI**2 =  1.105     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1428
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1260E-03      3.90

 The value of the determinant is  1.2843*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.120gm/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    1.432
             Sigmas  :                                        0.202
             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: 11.698gm/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  0.353973   -0.206
             Sigmas  :                            0.000285    0.067
             Shft/esd:                               -0.05     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306378  0.000000  0.250000   -0.025
             Sigmas  :        0.000477                        0.041
             Shft/esd:            0.04                        -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:  4.026gm/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    1.659
             Sigmas  :                                        0.283
             Shft/esd:                                        -0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.410
             Sigmas  :                                        0.544
             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:  6.143gm/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.:    0.47393E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.42052                                                                                                       
 Sigmas   :   0.396350                                                                                                       
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.19329                                                                                                       
 Sigmas   :   0.139808E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.6084                                                                                                       
 Sigmas   :    1.22059                                                                                                       
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.47149                                                                                                       
 Sigmas   :   0.208206E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.1380                                                                                                       
 Sigmas   :    2.00290                                                                                                       
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.28783                                                                                                       
 Sigmas   :   0.185454E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.595477                                                                                                       
 Sigmas   :   0.479191E-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    :  8.893192  8.893192  8.893192    90.000    90.000    90.000     703.352
 Sigmas   :  0.003660  0.003660  0.003660     0.000     0.000     0.000       0.868
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899868  4.899868  4.899868    90.000    90.000    90.000     117.639
 Sigmas   :  0.000370  0.000370  0.000370     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742235  4.742236 12.954503    90.000    90.000   120.000     252.300
 Sigmas   :  0.000257  0.000257  0.001320     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591039  3.591039  5.165434    90.000    90.000    90.000      66.611
 Sigmas   :  0.001032  0.001032  0.002701     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.04

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.333678E+00  -2.322501E-01   1.495957E-01  -2.022548E-01  -6.677626E-03   7.684289E-03
 Sigmas   :   4.287092E-03   8.037475E-03   7.385402E-03   6.902136E-03   6.364345E-03   5.985320E-03
 Shift/esd:          -0.02           0.00          -0.01           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.016210E-01   5.858238E-02   5.256793E-02  -1.292623E-02  -9.210606E-03   7.166054E-03
 Sigmas   :   5.585422E-03   5.340510E-03   4.936300E-03   4.450008E-03   3.330917E-03   2.242856E-03
 Shift/esd:          -0.01           0.00          -0.01          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.46 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 457:       1.08 Time:    2.46 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:17 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  3830  4197.8     0.0378 0.0479 0.0547 0.0652 0.0000 0.0000     0   0.360   0.955
 Powder totals     3830  4197.8     0.0378 0.0479 0.0547 0.0652 0.0000 0.0000     0   0.360

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 458 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1978E+03 ( 4.5513E+00)
 Reduced CHI**2 =  1.104     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1429
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1262E-03      3.90

 The value of the determinant is  1.2937*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.121gm/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    1.428
             Sigmas  :                                        0.202
             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: 11.699gm/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  0.353964   -0.206
             Sigmas  :                            0.000286    0.067
             Shft/esd:                               -0.03     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306386  0.000000  0.250000   -0.026
             Sigmas  :        0.000477                        0.041
             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:  4.026gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:20 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    1.650
             Sigmas  :                                        0.282
             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    8.412
             Sigmas  :                                        0.544
             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:  6.143gm/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.:    0.47568E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.40303                                                                                                       
 Sigmas   :   0.393206                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.19324                                                                                                       
 Sigmas   :   0.139222E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.5511                                                                                                       
 Sigmas   :    1.21120                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.47138                                                                                                       
 Sigmas   :   0.207412E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.0549                                                                                                       
 Sigmas   :    1.98673                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.28781                                                                                                       
 Sigmas   :   0.184643E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.597682                                                                                                       
 Sigmas   :   0.480974E-01                                                                                                   
 Shift/esd:       0.05                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.892265  8.892265  8.892265    90.000    90.000    90.000     703.133
 Sigmas   :  0.003647  0.003647  0.003647     0.000     0.000     0.000       0.865
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899804  4.899804  4.899804    90.000    90.000    90.000     117.635
 Sigmas   :  0.000370  0.000370  0.000370     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742222  4.742222 12.954459    90.000    90.000   120.000     252.298
 Sigmas   :  0.000257  0.000257  0.001319     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591036  3.591036  5.165464    90.000    90.000    90.000      66.611
 Sigmas   :  0.001030  0.001030  0.002695     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.18

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.333641E+00  -2.322327E-01   1.495563E-01  -2.022367E-01  -6.680802E-03   7.689977E-03
 Sigmas   :   4.287431E-03   8.037281E-03   7.385286E-03   6.901591E-03   6.363731E-03   5.984844E-03
 Shift/esd:          -0.01           0.00          -0.01           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.015996E-01   5.856498E-02   5.253816E-02  -1.295366E-02  -9.230308E-03   7.162977E-03
 Sigmas   :   5.584897E-03   5.339977E-03   4.935951E-03   4.449765E-03   3.330686E-03   2.242577E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.45 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 458:       0.42 Time:    2.45 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:20 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  3830  4197.4     0.0378 0.0479 0.0547 0.0652 0.0000 0.0000     0   0.360   0.955
 Powder totals     3830  4197.4     0.0378 0.0479 0.0547 0.0652 0.0000 0.0000     0   0.360

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 459 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1974E+03 ( 4.5468E+00)
 Reduced CHI**2 =  1.104     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1431
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1261E-03      3.90

 The value of the determinant is  1.2962*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.121gm/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    1.426
             Sigmas  :                                        0.201
             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: 11.699gm/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  0.353958   -0.207
             Sigmas  :                            0.000286    0.067
             Shft/esd:                               -0.02     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306390  0.000000  0.250000   -0.027
             Sigmas  :        0.000477                        0.041
             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:  4.026gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:22 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    1.645
             Sigmas  :                                        0.281
             Shft/esd:                                        -0.02
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.412
             Sigmas  :                                        0.543
             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:  6.143gm/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.:    0.47683E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.39171                                                                                                       
 Sigmas   :   0.391578                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.19321                                                                                                       
 Sigmas   :   0.138985E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.5138                                                                                                       
 Sigmas   :    1.20657                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.47131                                                                                                       
 Sigmas   :   0.207146E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.0014                                                                                                       
 Sigmas   :    1.97832                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.28780                                                                                                       
 Sigmas   :   0.184307E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.599116                                                                                                       
 Sigmas   :   0.482608E-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    :  8.891595  8.891595  8.891595    90.000    90.000    90.000     702.974
 Sigmas   :  0.003640  0.003640  0.003640     0.000     0.000     0.000       0.863
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:22 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899771  4.899771  4.899771    90.000    90.000    90.000     117.633
 Sigmas   :  0.000370  0.000370  0.000370     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742214  4.742214 12.954428    90.000    90.000   120.000     252.296
 Sigmas   :  0.000257  0.000257  0.001319     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591034  3.591034  5.165486    90.000    90.000    90.000      66.612
 Sigmas   :  0.001029  0.001029  0.002692     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.51

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.333619E+00  -2.322236E-01   1.495309E-01  -2.022250E-01  -6.683045E-03   7.693074E-03
 Sigmas   :   4.288036E-03   8.037400E-03   7.385473E-03   6.901443E-03   6.363497E-03   5.984671E-03
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.015844E-01   5.855292E-02   5.251867E-02  -1.297166E-02  -9.243331E-03   7.160570E-03
 Sigmas   :   5.584727E-03   5.339814E-03   4.935982E-03   4.449843E-03   3.330681E-03   2.242471E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.46 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 459:       0.18 Time:    2.46 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:22 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  3830  4197.3     0.0378 0.0479 0.0547 0.0652 0.0000 0.0000     0   0.360   0.955
 Powder totals     3830  4197.3     0.0378 0.0479 0.0547 0.0652 0.0000 0.0000     0   0.360

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 460 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1973E+03 ( 4.5447E+00)
 Reduced CHI**2 =  1.104     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1433
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1260E-03      3.90

 The value of the determinant is  1.2976*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.122gm/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    1.425
             Sigmas  :                                        0.201
             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: 11.700gm/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  0.353954   -0.207
             Sigmas  :                            0.000286    0.067
             Shft/esd:                               -0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306391  0.000000  0.250000   -0.027
             Sigmas  :        0.000477                        0.041
             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:  4.026gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:25 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    1.642
             Sigmas  :                                        0.280
             Shft/esd:                                        -0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    8.413
             Sigmas  :                                        0.543
             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:  6.143gm/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.:    0.47760E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.38415                                                                                                       
 Sigmas   :   0.390526                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.19319                                                                                                       
 Sigmas   :   0.138840E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.4887                                                                                                       
 Sigmas   :    1.20352                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.47126                                                                                                       
 Sigmas   :   0.206979E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    21.9656                                                                                                       
 Sigmas   :    1.97293                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.28780                                                                                                       
 Sigmas   :   0.184103E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.600080                                                                                                       
 Sigmas   :   0.483647E-01                                                                                                   
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.891109  8.891109  8.891109    90.000    90.000    90.000     702.858
 Sigmas   :  0.003635  0.003635  0.003635     0.000     0.000     0.000       0.862
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:53:25 2012 Page  38

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899755  4.899755  4.899755    90.000    90.000    90.000     117.631
 Sigmas   :  0.000370  0.000370  0.000370     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742209  4.742209 12.954405    90.000    90.000   120.000     252.296
 Sigmas   :  0.000257  0.000257  0.001319     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591034  3.591034  5.165504    90.000    90.000    90.000      66.612
 Sigmas   :  0.001029  0.001029  0.002690     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.24

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.333605E+00  -2.322188E-01   1.495139E-01  -2.022173E-01  -6.684693E-03   7.694743E-03
 Sigmas   :   4.288403E-03   8.037608E-03   7.385659E-03   6.901484E-03   6.363417E-03   5.984632E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.015734E-01   5.854436E-02   5.250546E-02  -1.298394E-02  -9.252403E-03   7.158814E-03
 Sigmas   :   5.584665E-03   5.339772E-03   4.936057E-03   4.449949E-03   3.330712E-03   2.242430E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.43 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 460:       0.09 Time:    2.43 sec

----------------------------------------------
     Archiving SOD_40TNS.EXP as SOD_40TNS.O02
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 14:54:05 2012 Page   1


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

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

 The last history record is :
     HSTRY192 BKGEDIT 1.45 1177 -- Mon Nov 12 2:53 pm GMT Standard Time 2012     
 Data for bank  1 read from file PRL77425_77427-0.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   16.4730   17.1280   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   0.0359
 Histogram no.  1 on file SOD_40TNS.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  =  8.891109  8.891109  8.891109  angles =    90.000    90.000    90.000
  volume =     702.858
 Lattice parameters for phase 2 are:
  a,b,c  =  4.899755  4.899755  4.899755  angles =    90.000    90.000    90.000
  volume =     117.631
 Lattice parameters for phase 3 are:
  a,b,c  =  4.742209  4.742209 12.954405  angles =    90.000    90.000   120.000
  volume =     252.295
 Lattice parameters for phase 4 are:
  a,b,c  =  3.591034  3.591034  5.165504  angles =    90.000    90.000    90.000
  volume =      66.612
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.351962E+02  -0.115958E+01   0.000000E+00   0.241251E+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
    0.100000E+02   0.745081E+01   0.000000E+00   0.306029E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.321537E+03  -0.276470E+02   0.000000E+00   0.108413E+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
    0.636711E+03   0.745081E+01   0.000000E+00   0.128498E+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   0.3720 for phase 1
 Minimum d-spacing used to generate reflections   0.4018 for phase 2
 Minimum d-spacing used to generate reflections   0.3787 for phase 3
 Minimum d-spacing used to generate reflections   0.3986 for phase 4
 Minimum d-spacing used to generate reflections   0.8898 for phase 1
 Minimum d-spacing used to generate reflections   0.9650 for phase 2
 Minimum d-spacing used to generate reflections   0.9096 for phase 3
 Minimum d-spacing used to generate reflections   0.9575 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4730
 Number of reflections generated for phase 1 is  1316
 Number of reflections generated for phase 2 is    74
 Number of reflections generated for phase 3 is   552
 Number of reflections generated for phase 4 is   322
 Total number of reflections generated for all phases is  2264
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.33 sec. to locate reflection limits.
 CPU time =   0.03 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  888
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Nov 12 14:54:14 2012 Page   1


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

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

 The experiment file is: SOD_40TNS.EXP
 The last history record is :
     HSTRY194 EXPEDT  Win32  Nov 12 14:54:10 2012 File cleanup only              
 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 14:54:14 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 14:54:14 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 1.4   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 0.3540   2-0.2   3
 O       2 O          18 2(100)  1.0000   0 0.3064   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 14:54:14 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 1.6   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 8.4   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.891109   8.891109   8.891109   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   :   1.26499E-02   8   1.26499E-02   9   1.26499E-02   A  -3.07848E-10   0  -3.07848E-10   0  -3.07848E-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   
    4.899755   4.899755   4.899755   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   :   4.16535E-02   B   4.16535E-02   C   4.16535E-02   D  -1.01368E-09   0  -1.01368E-09   0  -1.01368E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.742209   4.742209  12.954405   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   :   5.92894E-02   E   5.92894E-02   F   5.95889E-03  10   5.92894E-02  11  -7.92282E-10   0  -7.92282E-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   
    3.591034   3.591034   5.165504   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   :   7.75463E-02  12   7.75463E-02  13   3.74778E-02  14  -1.88716E-09   0  -1.31195E-09   0  -1.31195E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:    4.3842      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    14.489      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    21.966      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.60008      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 14:54:14 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 3.520E+01   0-1.160E+00   0 0.000E+00   0 2.413E+01   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 3.060E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+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.  : 0.13265E+01   0-0.27339E+00   0 0.16758E+00   0-0.21635E+00   0-0.17420E-02   0-0.16854E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92223E-01   0 0.35063E-01   0 0.34571E-01   0-0.11222E-01   0-0.21123E-01   0-0.14343E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20216E-01   0-0.12078E-01   0 0.76360E-02   0 0.16385E-01   0 0.17351E-01   0 0.96420E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn
 Coeff.  :-0.33690E-02   0-0.34800E-02   0-0.64340E-02   0-0.86600E-02   0

 The constraint matrix has     24 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  3765  4719.2     0.0402 0.0414 0.0524 0.0501 0.0000 0.0000     0   0.313   0.960
 Powder totals     3765  4719.2     0.0402 0.0414 0.0524 0.0501 0.0000 0.0000     0   0.313

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 461 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.7192E+03 ( 1.1217E+01)
 Reduced CHI**2 =  1.259     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2260 R(F**2) =  0.7697
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2257E-03      3.65

 The value of the determinant is  5.6326*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.122gm/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    1.314
             Sigmas  :                                        0.203
             Shft/esd:                                        -0.55
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.30

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.30
 Calculated unit cell formula weight:   828.800, density: 11.700gm/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  0.354345   -0.094
             Sigmas  :                            0.000306    0.063
             Shft/esd:                                1.28     1.79
 Al       moved  0.01A     sum(shift/e.s.d)**2 :    4.82

 O     (  2) Values  : 1.000  0.307278  0.000000  0.250000    0.103
             Sigmas  :        0.000504                        0.026
             Shft/esd:            1.76                         4.98
 O        moved  0.00A     sum(shift/e.s.d)**2 :   27.93

 Maximum atom shift:   0.01
 Atomic parameter sum(shift/error)**2 for phase 3 :     32.76
 Calculated unit cell formula weight:   611.766, density:  4.026gm/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    1.350
             Sigmas  :                                        0.257
             Shft/esd:                                        -1.14
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    1.30

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.786
             Sigmas  :                                        0.552
             Shft/esd:                                        -1.14
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.29

 Atomic parameter sum(shift/error)**2 for phase 4 :      2.58
 Calculated unit cell formula weight:   246.436, density:  6.143gm/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.:    0.45077E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.58764                                                                                                       
 Sigmas   :   0.383112                                                                                                       
 Shift/esd:       0.53                                                                                                       
 Wt. Frac.:    0.19080                                                                                                       
 Sigmas   :   0.128933E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    15.9726                                                                                                       
 Sigmas   :    1.16739                                                                                                       
 Shift/esd:       1.27                                                                                                       
 Wt. Frac.:    0.49033                                                                                                       
 Sigmas   :   0.182649E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.1409                                                                                                       
 Sigmas   :    1.86638                                                                                                       
 Shift/esd:       0.09                                                                                                       
 Wt. Frac.:    0.27380                                                                                                       
 Sigmas   :   0.167607E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.91

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.564021                                                                                                       
 Sigmas   :   0.468057E-01                                                                                                   
 Shift/esd:      -0.77                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.59

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.893564  8.893564  8.893564    90.000    90.000    90.000     703.441
 Sigmas   :  0.003867  0.003867  0.003867     0.000     0.000     0.000       0.917
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899738  4.899738  4.899738    90.000    90.000    90.000     117.630
 Sigmas   :  0.000394  0.000394  0.000394     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742233  4.742233 12.954679    90.000    90.000   120.000     252.303
 Sigmas   :  0.000275  0.000275  0.001409     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590573  3.590573  5.167572    90.000    90.000    90.000      66.621
 Sigmas   :  0.001077  0.001077  0.002808     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      8.74

 CPU times for matrix build     2.67 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 461:     149.77 Time:    2.69 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:17 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  3765  4389.8     0.0387 0.0409 0.0556 0.0512 0.0000 0.0000     0   0.337   0.960
 Powder totals     3765  4389.8     0.0387 0.0409 0.0556 0.0512 0.0000 0.0000     0   0.337

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 462 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.3898E+03 ( 7.4127E+00)
 Reduced CHI**2 =  1.171     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2260 R(F**2) =  0.5515
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2015E-03      3.70

 The value of the determinant is  5.4922*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.121gm/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    1.279
             Sigmas  :                                        0.189
             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: 11.700gm/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  0.354560   -0.019
             Sigmas  :                            0.000295    0.065
             Shft/esd:                                0.73     1.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.85

 O     (  2) Values  : 1.000  0.307760  0.000000  0.250000    0.177
             Sigmas  :        0.000519                        0.028
             Shft/esd:            0.93                         2.61
 O        moved  0.00A     sum(shift/e.s.d)**2 :    7.65

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      9.50
 Calculated unit cell formula weight:   611.766, density:  4.026gm/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    1.235
             Sigmas  :                                        0.235
             Shft/esd:                                        -0.49
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.24

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.476
             Sigmas  :                                        0.528
             Shft/esd:                                        -0.59
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.34

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.58
 Calculated unit cell formula weight:   246.436, density:  6.142gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44692E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.63473                                                                                                       
 Sigmas   :   0.404675                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.19111                                                                                                       
 Sigmas   :   0.134975E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1285                                                                                                       
 Sigmas   :    1.30807                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.49089                                                                                                       
 Sigmas   :   0.202690E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.2914                                                                                                       
 Sigmas   :    1.89958                                                                                                       
 Shift/esd:       0.08                                                                                                       
 Wt. Frac.:    0.27331                                                                                                       
 Sigmas   :   0.169247E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.03

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.563980                                                                                                       
 Sigmas   :   0.448340E-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    :  8.895527  8.895527  8.895527    90.000    90.000    90.000     703.906
 Sigmas   :  0.003954  0.003954  0.003954     0.000     0.000     0.000       0.939
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899726  4.899726  4.899726    90.000    90.000    90.000     117.629
 Sigmas   :  0.000380  0.000380  0.000380     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742253  4.742253 12.954823    90.000    90.000   120.000     252.308
 Sigmas   :  0.000261  0.000261  0.001350     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590365  3.590365  5.168514    90.000    90.000    90.000      66.626
 Sigmas   :  0.001028  0.001028  0.002656     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.92

 CPU times for matrix build     2.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 462:      42.24 Time:    2.67 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:20 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  3765  4277.0     0.0382 0.0407 0.0558 0.0512 0.0000 0.0000     0   0.345   0.961
 Powder totals     3765  4277.0     0.0382 0.0407 0.0558 0.0512 0.0000 0.0000     0   0.345

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 463 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2770E+03 ( 6.1098E+00)
 Reduced CHI**2 =  1.141     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2260 R(F**2) =  0.4407
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2030E-03      3.69

 The value of the determinant is  5.7324*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.277
             Sigmas  :                                        0.182
             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: 11.700gm/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  0.354684    0.021
             Sigmas  :                            0.000295    0.068
             Shft/esd:                                0.42     0.58
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.52

 O     (  2) Values  : 1.000  0.307981  0.000000  0.250000    0.214
             Sigmas  :        0.000536                        0.030
             Shft/esd:            0.41                         1.23
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.69

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      2.20
 Calculated unit cell formula weight:   611.766, density:  4.026gm/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    1.222
             Sigmas  :                                        0.221
             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    7.334
             Sigmas  :                                        0.503
             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 :      0.08
 Calculated unit cell formula weight:   246.436, density:  6.142gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44636E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.64678                                                                                                       
 Sigmas   :   0.400452                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.19137                                                                                                       
 Sigmas   :   0.133357E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1084                                                                                                       
 Sigmas   :    1.29606                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.48967                                                                                                       
 Sigmas   :   0.201061E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.4030                                                                                                       
 Sigmas   :    1.86941                                                                                                       
 Shift/esd:       0.06                                                                                                       
 Wt. Frac.:    0.27433                                                                                                       
 Sigmas   :   0.166116E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.564772                                                                                                       
 Sigmas   :   0.439920E-01                                                                                                   
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896869  8.896869  8.896869    90.000    90.000    90.000     704.225
 Sigmas   :  0.003890  0.003890  0.003890     0.000     0.000     0.000       0.924
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899719  4.899719  4.899719    90.000    90.000    90.000     117.629
 Sigmas   :  0.000370  0.000370  0.000370     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742267  4.742267 12.954906    90.000    90.000   120.000     252.311
 Sigmas   :  0.000258  0.000258  0.001341     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590272  3.590272  5.168922    90.000    90.000    90.000      66.628
 Sigmas   :  0.000980  0.000980  0.002520     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.66

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 463:       9.80 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:22 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  3765  4243.3     0.0381 0.0406 0.0553 0.0510 0.0000 0.0000     0   0.348   0.961
 Powder totals     3765  4243.3     0.0381 0.0406 0.0553 0.0510 0.0000 0.0000     0   0.348

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 464 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2433E+03 ( 5.7211E+00)
 Reduced CHI**2 =  1.132     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2260 R(F**2) =  0.3899
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2064E-03      3.69

 The value of the determinant is  5.8807*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.118gm/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    1.283
             Sigmas  :                                        0.180
             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: 11.700gm/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  0.354755    0.039
             Sigmas  :                            0.000297    0.070
             Shft/esd:                                0.24     0.26
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 O     (  2) Values  : 1.000  0.308074  0.000000  0.250000    0.230
             Sigmas  :        0.000548                        0.031
             Shft/esd:            0.17                         0.55
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.33

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.45
 Calculated unit cell formula weight:   611.766, density:  4.026gm/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    1.233
             Sigmas  :                                        0.218
             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    7.261
             Sigmas  :                                        0.492
             Shft/esd:                                        -0.15
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.142gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44593E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.65570                                                                                                       
 Sigmas   :   0.397751                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.19155                                                                                                       
 Sigmas   :   0.132299E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1052                                                                                                       
 Sigmas   :    1.28261                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.48909                                                                                                       
 Sigmas   :   0.199004E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.4605                                                                                                       
 Sigmas   :    1.85897                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.27477                                                                                                       
 Sigmas   :   0.164928E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.564607                                                                                                       
 Sigmas   :   0.436485E-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    :  8.897765  8.897765  8.897765    90.000    90.000    90.000     704.438
 Sigmas   :  0.003860  0.003860  0.003860     0.000     0.000     0.000       0.917
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899715  4.899715  4.899715    90.000    90.000    90.000     117.629
 Sigmas   :  0.000367  0.000367  0.000367     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742276  4.742276 12.954953    90.000    90.000   120.000     252.313
 Sigmas   :  0.000258  0.000258  0.001346     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590223  3.590223  5.169116    90.000    90.000    90.000      66.628
 Sigmas   :  0.000961  0.000961  0.002467     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.71

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 464:       2.18 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:25 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  3765  4235.4     0.0380 0.0405 0.0550 0.0509 0.0000 0.0000     0   0.348   0.961
 Powder totals     3765  4235.4     0.0380 0.0405 0.0550 0.0509 0.0000 0.0000     0   0.348

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 465 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2354E+03 ( 5.6298E+00)
 Reduced CHI**2 =  1.130     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2260 R(F**2) =  0.3684
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2084E-03      3.68

 The value of the determinant is  5.9416*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.118gm/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    1.288
             Sigmas  :                                        0.180
             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: 11.700gm/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  0.354794    0.047
             Sigmas  :                            0.000298    0.071
             Shft/esd:                                0.13     0.11
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.308111  0.000000  0.250000    0.238
             Sigmas  :        0.000554                        0.031
             Shft/esd:            0.07                         0.24
 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 :      0.09
 Calculated unit cell formula weight:   611.766, density:  4.026gm/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    1.245
             Sigmas  :                                        0.218
             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    7.220
             Sigmas  :                                        0.489
             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:  6.142gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44552E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.66262                                                                                                       
 Sigmas   :   0.397212                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.19166                                                                                                       
 Sigmas   :   0.131980E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1154                                                                                                       
 Sigmas   :    1.27798                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.48895                                                                                                       
 Sigmas   :   0.198157E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.4872                                                                                                       
 Sigmas   :    1.85692                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.27484                                                                                                       
 Sigmas   :   0.164578E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.564068                                                                                                       
 Sigmas   :   0.434904E-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    :  8.898363  8.898363  8.898363    90.000    90.000    90.000     704.580
 Sigmas   :  0.003851  0.003851  0.003851     0.000     0.000     0.000       0.915
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899714  4.899714  4.899714    90.000    90.000    90.000     117.628
 Sigmas   :  0.000366  0.000366  0.000366     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742282  4.742282 12.954979    90.000    90.000   120.000     252.314
 Sigmas   :  0.000259  0.000259  0.001351     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590192  3.590192  5.169217    90.000    90.000    90.000      66.629
 Sigmas   :  0.000955  0.000955  0.002450     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.31

 CPU times for matrix build     2.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 465:       0.52 Time:    2.69 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:28 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  3765  4233.7     0.0380 0.0405 0.0549 0.0509 0.0000 0.0000     0   0.348   0.961
 Powder totals     3765  4233.7     0.0380 0.0405 0.0549 0.0509 0.0000 0.0000     0   0.348

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 466 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2337E+03 ( 5.6094E+00)
 Reduced CHI**2 =  1.130     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2260 R(F**2) =  0.3595
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2093E-03      3.68

 The value of the determinant is  5.9636*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.290
             Sigmas  :                                        0.181
             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: 11.700gm/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  0.354814    0.051
             Sigmas  :                            0.000298    0.072
             Shft/esd:                                0.07     0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.308126  0.000000  0.250000    0.241
             Sigmas  :        0.000557                        0.032
             Shft/esd:            0.03                         0.10
 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 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.026gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:30 2012 Page  25


 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    1.252
             Sigmas  :                                        0.219
             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    7.194
             Sigmas  :                                        0.488
             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:  6.142gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44520E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.66733                                                                                                       
 Sigmas   :   0.397392                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.19171                                                                                                       
 Sigmas   :   0.131937E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1271                                                                                                       
 Sigmas   :    1.27726                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.48896                                                                                                       
 Sigmas   :   0.197903E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.5001                                                                                                       
 Sigmas   :    1.85706                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.27480                                                                                                       
 Sigmas   :   0.164482E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.563580                                                                                                       
 Sigmas   :   0.434020E-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    :  8.898765  8.898765  8.898765    90.000    90.000    90.000     704.676
 Sigmas   :  0.003850  0.003850  0.003850     0.000     0.000     0.000       0.915
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899714  4.899714  4.899714    90.000    90.000    90.000     117.628
 Sigmas   :  0.000366  0.000366  0.000366     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742287  4.742287 12.954994    90.000    90.000   120.000     252.315
 Sigmas   :  0.000259  0.000259  0.001353     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590172  3.590172  5.169271    90.000    90.000    90.000      66.628
 Sigmas   :  0.000954  0.000954  0.002445     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.14

 CPU times for matrix build     2.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 466:       0.14 Time:    2.66 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:30 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  3765  4233.3     0.0380 0.0405 0.0549 0.0509 0.0000 0.0000     0   0.348   0.961
 Powder totals     3765  4233.3     0.0380 0.0405 0.0549 0.0509 0.0000 0.0000     0   0.348

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 467 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2333E+03 ( 5.6048E+00)
 Reduced CHI**2 =  1.129     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2260 R(F**2) =  0.3556
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2099E-03      3.68

 The value of the determinant is  5.9741*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.292
             Sigmas  :                                        0.181
             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: 11.700gm/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  0.354825    0.052
             Sigmas  :                            0.000299    0.072
             Shft/esd:                                0.04     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.308131  0.000000  0.250000    0.243
             Sigmas  :        0.000558                        0.032
             Shft/esd:            0.01                         0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.026gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:33 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    1.255
             Sigmas  :                                        0.220
             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    7.178
             Sigmas  :                                        0.487
             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:  6.142gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44496E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.67060                                                                                                       
 Sigmas   :   0.397582                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.19175                                                                                                       
 Sigmas   :   0.131925E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1370                                                                                                       
 Sigmas   :    1.27731                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.48900                                                                                                       
 Sigmas   :   0.197790E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.5082                                                                                                       
 Sigmas   :    1.85712                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.27476                                                                                                       
 Sigmas   :   0.164411E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.563208                                                                                                       
 Sigmas   :   0.433390E-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    :  8.899035  8.899035  8.899035    90.000    90.000    90.000     704.740
 Sigmas   :  0.003850  0.003850  0.003850     0.000     0.000     0.000       0.915
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:33 2012 Page  29

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899714  4.899714  4.899714    90.000    90.000    90.000     117.628
 Sigmas   :  0.000366  0.000366  0.000366     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742290  4.742290 12.955003    90.000    90.000   120.000     252.316
 Sigmas   :  0.000259  0.000259  0.001354     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590159  3.590159  5.169302    90.000    90.000    90.000      66.628
 Sigmas   :  0.000953  0.000953  0.002443     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.06

 CPU times for matrix build     2.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 467:       0.04 Time:    2.69 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:33 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  3765  4233.2     0.0380 0.0405 0.0548 0.0509 0.0000 0.0000     0   0.348   0.961
 Powder totals     3765  4233.2     0.0380 0.0405 0.0548 0.0509 0.0000 0.0000     0   0.348

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 468 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2332E+03 ( 5.6037E+00)
 Reduced CHI**2 =  1.129     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2260 R(F**2) =  0.3539
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2101E-03      3.68

 The value of the determinant is  5.9785*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.292
             Sigmas  :                                        0.181
             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: 11.700gm/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  0.354831    0.053
             Sigmas  :                            0.000299    0.072
             Shft/esd:                                0.02     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.308134  0.000000  0.250000    0.243
             Sigmas  :        0.000559                        0.032
             Shft/esd:            0.00                         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:  4.026gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:36 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    1.257
             Sigmas  :                                        0.220
             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    7.168
             Sigmas  :                                        0.487
             Shft/esd:                                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.142gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44481E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.67263                                                                                                       
 Sigmas   :   0.397761                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.19176                                                                                                       
 Sigmas   :   0.131937E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1436                                                                                                       
 Sigmas   :    1.27766                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.48904                                                                                                       
 Sigmas   :   0.197763E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.5128                                                                                                       
 Sigmas   :    1.85733                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.27472                                                                                                       
 Sigmas   :   0.164382E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.562973                                                                                                       
 Sigmas   :   0.432986E-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    :  8.899218  8.899218  8.899218    90.000    90.000    90.000     704.783
 Sigmas   :  0.003850  0.003850  0.003850     0.000     0.000     0.000       0.915
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:36 2012 Page  32

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899714  4.899714  4.899714    90.000    90.000    90.000     117.628
 Sigmas   :  0.000366  0.000366  0.000366     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742291  4.742291 12.955008    90.000    90.000   120.000     252.316
 Sigmas   :  0.000259  0.000259  0.001355     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590151  3.590151  5.169317    90.000    90.000    90.000      66.628
 Sigmas   :  0.000953  0.000953  0.002442     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.03

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 468:       0.02 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:36 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  3765  4233.1     0.0380 0.0405 0.0548 0.0509 0.0000 0.0000     0   0.348   0.961
 Powder totals     3765  4233.1     0.0380 0.0405 0.0548 0.0509 0.0000 0.0000     0   0.348

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 469 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2331E+03 ( 5.6035E+00)
 Reduced CHI**2 =  1.129     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2260 R(F**2) =  0.3531
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2101E-03      3.68

 The value of the determinant is  5.9772*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.116gm/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    1.293
             Sigmas  :                                        0.181
             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: 11.700gm/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  0.354834    0.053
             Sigmas  :                            0.000299    0.072
             Shft/esd:                                0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.308134  0.000000  0.250000    0.243
             Sigmas  :        0.000559                        0.032
             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:  4.026gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:38 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    1.258
             Sigmas  :                                        0.220
             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    7.162
             Sigmas  :                                        0.487
             Shft/esd:                                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.142gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44471E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.67397                                                                                                       
 Sigmas   :   0.397970                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.19177                                                                                                       
 Sigmas   :   0.131974E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1480                                                                                                       
 Sigmas   :    1.27827                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.48906                                                                                                       
 Sigmas   :   0.197804E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.5160                                                                                                       
 Sigmas   :    1.85786                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.27470                                                                                                       
 Sigmas   :   0.164397E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.562817                                                                                                       
 Sigmas   :   0.432859E-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    :  8.899342  8.899342  8.899342    90.000    90.000    90.000     704.813
 Sigmas   :  0.003850  0.003850  0.003850     0.000     0.000     0.000       0.915
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:54:38 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899715  4.899715  4.899715    90.000    90.000    90.000     117.628
 Sigmas   :  0.000366  0.000366  0.000366     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742293  4.742293 12.955011    90.000    90.000   120.000     252.316
 Sigmas   :  0.000259  0.000259  0.001355     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590146  3.590146  5.169325    90.000    90.000    90.000      66.628
 Sigmas   :  0.000953  0.000953  0.002442     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.01

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 469:       0.01 Time:    2.70 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_40TNS.EXP as SOD_40TNS.O05
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 15:09:02 2012 Page   1


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

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

 The last history record is :
     HSTRY196 EXPGUI 1175 1177 (29 changes) -- 11/12/12 15:09:00                 
 Data for bank  1 read from file PRL77425_77427-0.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   16.4730   17.1280   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   0.0359
 Histogram no.  1 on file SOD_40TNS.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  =  8.899342  8.899342  8.899342  angles =    90.000    90.000    90.000
  volume =     704.813
 Lattice parameters for phase 2 are:
  a,b,c  =  4.899715  4.899715  4.899715  angles =    90.000    90.000    90.000
  volume =     117.628
 Lattice parameters for phase 3 are:
  a,b,c  =  4.742293  4.742293 12.955011  angles =    90.000    90.000   120.000
  volume =     252.316
 Lattice parameters for phase 4 are:
  a,b,c  =  3.590146  3.590146  5.169325  angles =    90.000    90.000    90.000
  volume =      66.628
 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:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02   0.745081E+01   0.000000E+00   0.306029E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.321537E+03  -0.276470E+02   0.000000E+00   0.108413E+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
    0.636711E+03   0.745081E+01   0.000000E+00   0.128498E+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   0.4018 for phase 2
 Minimum d-spacing used to generate reflections   0.3787 for phase 3
 Minimum d-spacing used to generate reflections   0.3986 for phase 4
 Minimum d-spacing used to generate reflections   0.9517 for phase 1
 Minimum d-spacing used to generate reflections   0.9650 for phase 2
 Minimum d-spacing used to generate reflections   0.9096 for phase 3
 Minimum d-spacing used to generate reflections   0.9575 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4239
 Number of reflections generated for phase 1 is  1118
 Number of reflections generated for phase 2 is    74
 Number of reflections generated for phase 3 is   552
 Number of reflections generated for phase 4 is   322
 Total number of reflections generated for all phases is  2066
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.30 sec. to locate reflection limits.
 CPU time =   0.03 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  735
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Nov 12 15:09:03 2012 Page   1


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

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

 The experiment file is: SOD_40TNS.EXP
 The last history record is :
     HSTRY197 POWPREF Win32  Nov 12 15:09:02 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 15:09:03 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 15:09:03 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 1.3   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 0.3548   2 0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3081   4 0.0000   0 0.2500   0 0.2   5

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

 The equivalent positions are:

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.3   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.2   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.899342   8.899342   8.899342   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   :   1.26265E-02   8   1.26265E-02   9   1.26265E-02   A  -3.07278E-10   0  -3.07278E-10   0  -3.07278E-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   
    4.899715   4.899715   4.899715   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   :   4.16542E-02   B   4.16542E-02   C   4.16542E-02   D  -1.01369E-09   0  -1.01369E-09   0  -1.01369E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.742293   4.742293  12.955011   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   :   5.92873E-02   E   5.92873E-02   F   5.95833E-03  10   5.92873E-02  11  -7.92231E-10   0  -7.92231E-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   
    3.590146   3.590146   5.169325   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   :   7.75846E-02  12   7.75846E-02  13   3.74225E-02  14  -1.88809E-09   0  -1.31130E-09   0  -1.31130E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:    4.6740      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    16.148      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    22.516      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.56282      18
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

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

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

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

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

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

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

 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01   0 7.451E+00   0 0.000E+00   0 3.060E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+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.  : 0.13265E+01   0-0.27339E+00   0 0.16758E+00   0-0.21635E+00   0-0.17420E-02   0-0.16854E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92223E-01   0 0.35063E-01   0 0.34571E-01   0-0.11222E-01   0-0.21123E-01   0-0.14343E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20216E-01   0-0.12078E-01   0 0.76360E-02   0 0.16385E-01   0 0.17351E-01   0 0.96420E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn
 Coeff.  :-0.33690E-02   0-0.34800E-02   0-0.64340E-02   0-0.86600E-02   0

 The constraint matrix has     24 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  3765  4374.8     0.0387 0.0411 0.0553 0.0510 0.0000 0.0000     0   0.339   0.972
 Powder totals     3765  4374.8     0.0387 0.0411 0.0553 0.0510 0.0000 0.0000     0   0.339

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 470 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.3748E+03 ( 7.2394E+00)
 Reduced CHI**2 =  1.167     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3690
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3499E-03      3.46

 The value of the determinant is  1.0121*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.116gm/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    1.272
             Sigmas  :                                        0.184
             Shft/esd:                                        -0.11
 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: 11.700gm/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  0.354870    0.059
             Sigmas  :                            0.000303    0.073
             Shft/esd:                                0.12     0.08
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.308031  0.000000  0.250000    0.243
             Sigmas  :        0.000567                        0.032
             Shft/esd:           -0.18                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.05
 Calculated unit cell formula weight:   611.766, density:  4.026gm/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    1.208
             Sigmas  :                                        0.223
             Shft/esd:                                        -0.22
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.161
             Sigmas  :                                        0.494
             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 :      0.05
 Calculated unit cell formula weight:   246.436, density:  6.142gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.34824E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.02028                                                                                                       
 Sigmas   :   0.328897                                                                                                       
 Shift/esd:       4.09                                                                                                       
 Wt. Frac.:    0.19343                                                                                                       
 Sigmas   :   0.852324E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    20.8790                                                                                                       
 Sigmas   :    1.00831                                                                                                       
 Shift/esd:       4.69                                                                                                       
 Wt. Frac.:    0.49516                                                                                                       
 Sigmas   :   0.120721E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    28.9520                                                                                                       
 Sigmas   :    1.54453                                                                                                       
 Shift/esd:       4.17                                                                                                       
 Wt. Frac.:    0.27659                                                                                                       
 Sigmas   :   0.106743E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     56.13

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.402320                                                                                                       
 Sigmas   :   0.340688E-01                                                                                                   
 Shift/esd:      -4.71                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     22.19

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.899353  8.899353  8.899353    90.000    90.000    90.000     704.815
 Sigmas   :  0.002258  0.002258  0.002258     0.000     0.000     0.000       0.536
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.899014  4.899014  4.899014    90.000    90.000    90.000     117.578
 Sigmas   :  0.000375  0.000375  0.000375     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741832  4.741833 12.953750    90.000    90.000   120.000     252.243
 Sigmas   :  0.000265  0.000265  0.001377     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589497  3.589497  5.169297    90.000    90.000    90.000      66.604
 Sigmas   :  0.000968  0.000968  0.002471     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     85.23

 CPU times for matrix build     2.33 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 470:     110.03 Time:    2.33 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  3765  4742.4     0.0403 0.0415 0.0578 0.0528 0.0000 0.0000     0   0.308   0.972
 Powder totals     3765  4742.4     0.0403 0.0415 0.0578 0.0528 0.0000 0.0000     0   0.308

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 471 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.7424E+03 ( 1.1485E+01)
 Reduced CHI**2 =  1.265     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3399
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2149E-03      3.67

 The value of the determinant is  6.3033*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.116gm/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    1.259
             Sigmas  :                                        0.206
             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: 11.705gm/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  0.354902    0.060
             Sigmas  :                            0.000341    0.083
             Shft/esd:                                0.09     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.307980  0.000000  0.250000    0.243
             Sigmas  :        0.000638                        0.036
             Shft/esd:           -0.08                        -0.01
 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 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.198
             Sigmas  :                                        0.248
             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    7.160
             Sigmas  :                                        0.558
             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:  6.144gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.32211E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.52626                                                                                                       
 Sigmas   :   0.584794                                                                                                       
 Shift/esd:       0.87                                                                                                       
 Wt. Frac.:    0.19395                                                                                                       
 Sigmas   :   0.140086E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.6293                                                                                                       
 Sigmas   :    1.87919                                                                                                       
 Shift/esd:       0.93                                                                                                       
 Wt. Frac.:    0.49641                                                                                                       
 Sigmas   :   0.207595E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.3956                                                                                                       
 Sigmas   :    2.74295                                                                                                       
 Shift/esd:       0.89                                                                                                       
 Wt. Frac.:    0.27743                                                                                                       
 Sigmas   :   0.175139E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.41

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.405007                                                                                                       
 Sigmas   :   0.353872E-01                                                                                                   
 Shift/esd:       0.08                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.899287  8.899287  8.899287    90.000    90.000    90.000     704.800
 Sigmas   :  0.003287  0.003287  0.003287     0.000     0.000     0.000       0.781
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898634  4.898634  4.898634    90.000    90.000    90.000     117.551
 Sigmas   :  0.000421  0.000421  0.000421     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741542  4.741542 12.952951    90.000    90.000   120.000     252.196
 Sigmas   :  0.000298  0.000298  0.001550     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589186  3.589186  5.169109    90.000    90.000    90.000      66.590
 Sigmas   :  0.001089  0.001089  0.002774     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     22.86

 CPU times for matrix build     2.30 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 471:      10.95 Time:    2.30 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:07 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  3765  4265.3     0.0382 0.0404 0.0555 0.0512 0.0000 0.0000     0   0.346   0.972
 Powder totals     3765  4265.3     0.0382 0.0404 0.0555 0.0512 0.0000 0.0000     0   0.346

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 472 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2653E+03 ( 5.9743E+00)
 Reduced CHI**2 =  1.138     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3689
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1842E-03      3.73

 The value of the determinant is  5.4269*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.116gm/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    1.254
             Sigmas  :                                        0.178
             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: 11.708gm/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  0.354921    0.061
             Sigmas  :                            0.000296    0.072
             Shft/esd:                                0.06     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307960  0.000000  0.250000    0.242
             Sigmas  :        0.000553                        0.032
             Shft/esd:           -0.04                        -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 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.028gm/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    1.199
             Sigmas  :                                        0.215
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.155
             Sigmas  :                                        0.484
             Shft/esd:                                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.145gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.32380E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.49162                                                                                                       
 Sigmas   :   0.589164                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.19393                                                                                                       
 Sigmas   :   0.141875E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.5050                                                                                                       
 Sigmas   :    1.91287                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.49626                                                                                                       
 Sigmas   :   0.212481E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.2314                                                                                                       
 Sigmas   :    2.76617                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.27742                                                                                                       
 Sigmas   :   0.177548E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.407024                                                                                                       
 Sigmas   :   0.335270E-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    :  8.899188  8.899188  8.899188    90.000    90.000    90.000     704.776
 Sigmas   :  0.003096  0.003096  0.003096     0.000     0.000     0.000       0.736
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898474  4.898474  4.898474    90.000    90.000    90.000     117.539
 Sigmas   :  0.000365  0.000365  0.000365     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741397  4.741397 12.952550    90.000    90.000   120.000     252.173
 Sigmas   :  0.000259  0.000259  0.001347     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589069  3.589069  5.168962    90.000    90.000    90.000      66.584
 Sigmas   :  0.000944  0.000944  0.002405     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      6.57

 CPU times for matrix build     2.33 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 472:       2.50 Time:    2.33 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:10 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  3765  4261.2     0.0382 0.0404 0.0552 0.0510 0.0000 0.0000     0   0.346   0.972
 Powder totals     3765  4261.2     0.0382 0.0404 0.0552 0.0510 0.0000 0.0000     0   0.346

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 473 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2612E+03 ( 5.9275E+00)
 Reduced CHI**2 =  1.137     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3689
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1861E-03      3.73

 The value of the determinant is  5.4909*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.250
             Sigmas  :                                        0.177
             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: 11.709gm/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  0.354933    0.061
             Sigmas  :                            0.000296    0.072
             Shft/esd:                                0.04     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307950  0.000000  0.250000    0.242
             Sigmas  :        0.000553                        0.032
             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:  4.028gm/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    1.200
             Sigmas  :                                        0.215
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.151
             Sigmas  :                                        0.484
             Shft/esd:                                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.146gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.32467E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.47354                                                                                                       
 Sigmas   :   0.583286                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.19392                                                                                                       
 Sigmas   :   0.140842E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.4433                                                                                                       
 Sigmas   :    1.89234                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.49624                                                                                                       
 Sigmas   :   0.210779E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.1419                                                                                                       
 Sigmas   :    2.73879                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.27738                                                                                                       
 Sigmas   :   0.176276E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.408147                                                                                                       
 Sigmas   :   0.335133E-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    :  8.899090  8.899090  8.899090    90.000    90.000    90.000     704.753
 Sigmas   :  0.003080  0.003080  0.003080     0.000     0.000     0.000       0.732
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898394  4.898394  4.898394    90.000    90.000    90.000     117.533
 Sigmas   :  0.000364  0.000364  0.000364     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741313  4.741313 12.952312    90.000    90.000   120.000     252.159
 Sigmas   :  0.000259  0.000259  0.001347     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589015  3.589015  5.168862    90.000    90.000    90.000      66.580
 Sigmas   :  0.000944  0.000944  0.002404     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.05

 CPU times for matrix build     2.34 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 473:       0.79 Time:    2.34 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:12 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  3765  4259.9     0.0382 0.0404 0.0552 0.0510 0.0000 0.0000     0   0.346   0.971
 Powder totals     3765  4259.9     0.0382 0.0404 0.0552 0.0510 0.0000 0.0000     0   0.346

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 474 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2599E+03 ( 5.9128E+00)
 Reduced CHI**2 =  1.137     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3691
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1871E-03      3.73

 The value of the determinant is  5.5203*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.249
             Sigmas  :                                        0.177
             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: 11.709gm/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  0.354941    0.061
             Sigmas  :                            0.000296    0.072
             Shft/esd:                                0.03     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307945  0.000000  0.250000    0.242
             Sigmas  :        0.000553                        0.032
             Shft/esd:           -0.01                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.029gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.200
             Sigmas  :                                        0.215
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.147
             Sigmas  :                                        0.484
             Shft/esd:                                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.146gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.32522E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.46219                                                                                                       
 Sigmas   :   0.580223                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.19390                                                                                                       
 Sigmas   :   0.140342E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.4051                                                                                                       
 Sigmas   :    1.88191                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.49623                                                                                                       
 Sigmas   :   0.209975E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.0855                                                                                                       
 Sigmas   :    2.72416                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.27734                                                                                                       
 Sigmas   :   0.175640E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.408840                                                                                                       
 Sigmas   :   0.335107E-01                                                                                                   
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.899005  8.899005  8.899005    90.000    90.000    90.000     704.733
 Sigmas   :  0.003071  0.003071  0.003071     0.000     0.000     0.000       0.730
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898353  4.898353  4.898353    90.000    90.000    90.000     117.530
 Sigmas   :  0.000364  0.000364  0.000364     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741262  4.741263 12.952172    90.000    90.000   120.000     252.151
 Sigmas   :  0.000259  0.000259  0.001346     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588988  3.588988  5.168800    90.000    90.000    90.000      66.578
 Sigmas   :  0.000943  0.000943  0.002403     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.65

 CPU times for matrix build     2.31 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 474:       0.25 Time:    2.31 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:14 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  3765  4259.5     0.0382 0.0404 0.0551 0.0510 0.0000 0.0000     0   0.346   0.971
 Powder totals     3765  4259.5     0.0382 0.0404 0.0551 0.0510 0.0000 0.0000     0   0.346

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 475 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2595E+03 ( 5.9080E+00)
 Reduced CHI**2 =  1.136     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3691
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1877E-03      3.73

 The value of the determinant is  5.5379*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.248
             Sigmas  :                                        0.177
             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: 11.710gm/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  0.354945    0.061
             Sigmas  :                            0.000296    0.072
             Shft/esd:                                0.02     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307943  0.000000  0.250000    0.242
             Sigmas  :        0.000553                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.029gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.201
             Sigmas  :                                        0.215
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.144
             Sigmas  :                                        0.484
             Shft/esd:                                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.146gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.32557E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.45496                                                                                                       
 Sigmas   :   0.578335                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.19389                                                                                                       
 Sigmas   :   0.140037E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.3808                                                                                                       
 Sigmas   :    1.87550                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.49623                                                                                                       
 Sigmas   :   0.209488E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.0499                                                                                                       
 Sigmas   :    2.71515                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.27732                                                                                                       
 Sigmas   :   0.175252E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.409279                                                                                                       
 Sigmas   :   0.335092E-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    :  8.898935  8.898935  8.898935    90.000    90.000    90.000     704.716
 Sigmas   :  0.003067  0.003067  0.003067     0.000     0.000     0.000       0.729
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898333  4.898333  4.898333    90.000    90.000    90.000     117.529
 Sigmas   :  0.000364  0.000364  0.000364     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741233  4.741234 12.952090    90.000    90.000   120.000     252.147
 Sigmas   :  0.000259  0.000259  0.001346     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588976  3.588976  5.168762    90.000    90.000    90.000      66.578
 Sigmas   :  0.000943  0.000943  0.002404     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.21

 CPU times for matrix build     2.30 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 475:       0.08 Time:    2.31 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:17 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  3765  4259.4     0.0382 0.0404 0.0551 0.0510 0.0000 0.0000     0   0.346   0.971
 Powder totals     3765  4259.4     0.0382 0.0404 0.0551 0.0510 0.0000 0.0000     0   0.346

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 476 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2594E+03 ( 5.9062E+00)
 Reduced CHI**2 =  1.136     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3691
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1882E-03      3.73

 The value of the determinant is  5.5500*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.248
             Sigmas  :                                        0.177
             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: 11.710gm/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  0.354948    0.061
             Sigmas  :                            0.000296    0.072
             Shft/esd:                                0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307942  0.000000  0.250000    0.242
             Sigmas  :        0.000553                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.029gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:19 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    1.201
             Sigmas  :                                        0.215
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.142
             Sigmas  :                                        0.484
             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:  6.146gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.32579E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.45042                                                                                                       
 Sigmas   :   0.577085                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.19389                                                                                                       
 Sigmas   :   0.139829E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.3655                                                                                                       
 Sigmas   :    1.87124                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.49622                                                                                                       
 Sigmas   :   0.209154E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.0275                                                                                                       
 Sigmas   :    2.70916                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.27731                                                                                                       
 Sigmas   :   0.174987E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.409553                                                                                                       
 Sigmas   :   0.335045E-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    :  8.898880  8.898880  8.898880    90.000    90.000    90.000     704.703
 Sigmas   :  0.003064  0.003064  0.003064     0.000     0.000     0.000       0.728
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898323  4.898323  4.898323    90.000    90.000    90.000     117.528
 Sigmas   :  0.000363  0.000363  0.000363     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741217  4.741217 12.952041    90.000    90.000   120.000     252.144
 Sigmas   :  0.000259  0.000259  0.001346     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588969  3.588969  5.168741    90.000    90.000    90.000      66.577
 Sigmas   :  0.000943  0.000943  0.002404     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.07

 CPU times for matrix build     2.31 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 476:       0.03 Time:    2.33 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:19 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  3765  4259.3     0.0382 0.0404 0.0551 0.0510 0.0000 0.0000     0   0.346   0.971
 Powder totals     3765  4259.3     0.0382 0.0404 0.0551 0.0510 0.0000 0.0000     0   0.346

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 477 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2593E+03 ( 5.9059E+00)
 Reduced CHI**2 =  1.136     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3691
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1884E-03      3.72

 The value of the determinant is  5.5546*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.248
             Sigmas  :                                        0.177
             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: 11.710gm/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  0.354949    0.061
             Sigmas  :                            0.000296    0.072
             Shft/esd:                                0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307941  0.000000  0.250000    0.242
             Sigmas  :        0.000553                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.029gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:21 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    1.201
             Sigmas  :                                        0.215
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.141
             Sigmas  :                                        0.484
             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:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.32592E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.44772                                                                                                       
 Sigmas   :   0.576445                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.19388                                                                                                       
 Sigmas   :   0.139731E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.3564                                                                                                       
 Sigmas   :    1.86910                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.49622                                                                                                       
 Sigmas   :   0.209000E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.0141                                                                                                       
 Sigmas   :    2.70603                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.27730                                                                                                       
 Sigmas   :   0.174857E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.409718                                                                                                       
 Sigmas   :   0.335107E-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    :  8.898838  8.898838  8.898838    90.000    90.000    90.000     704.693
 Sigmas   :  0.003062  0.003062  0.003062     0.000     0.000     0.000       0.727
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:21 2012 Page  32

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898317  4.898317  4.898317    90.000    90.000    90.000     117.528
 Sigmas   :  0.000363  0.000363  0.000363     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741207  4.741207 12.952011    90.000    90.000   120.000     252.142
 Sigmas   :  0.000259  0.000259  0.001346     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588966  3.588966  5.168728    90.000    90.000    90.000      66.577
 Sigmas   :  0.000943  0.000943  0.002404     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.02

 CPU times for matrix build     2.33 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 477:       0.01 Time:    2.34 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_40TNS.EXP as SOD_40TNS.O07
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 15:09:42 2012 Page   1


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

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

 The experiment file is: SOD_40TNS.EXP
 The last history record is :
     HSTRY199 EXPGUI 1175 1177 (1 changes) -- 11/12/12 15:09:41                  
 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 15:09:42 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 1.2   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 0.3549   8 0.1   9
 O       2 O          18 2(100)  1.0000   0 0.3079   A 0.0000   0 0.2500   0 0.2   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 15:09:42 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 1.2   C
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.1   D
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.898838   8.898838   8.898838   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   :   1.26280E-02   E   1.26280E-02   F   1.26280E-02  10  -3.07313E-10   0  -3.07313E-10   0  -3.07313E-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   
    4.898317   4.898317   4.898317   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   :   4.16779E-02  11   4.16779E-02  12   4.16779E-02  13  -1.01427E-09   0  -1.01427E-09   0  -1.01427E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.741207   4.741207  12.952011   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   :   5.93145E-02  14   5.93145E-02  15   5.96109E-03  16   5.93145E-02  17  -7.92596E-10   0  -7.92596E-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   
    3.588966   3.588966   5.168728   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   :   7.76357E-02  18   7.76357E-02  19   3.74311E-02  1A  -1.88934E-09   0  -1.31188E-09   0  -1.31188E-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:    6.4477      1B
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    22.356      1C
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    31.014      1D
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.40972      1E
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

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

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

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

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

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

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 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 1.000E+01   0 7.451E+00   0 0.000E+00   0 3.060E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+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.  : 0.13265E+01   0-0.27339E+00   0 0.16758E+00   0-0.21635E+00   0-0.17420E-02   0-0.16854E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92223E-01   0 0.35063E-01   0 0.34571E-01   0-0.11222E-01   0-0.21123E-01   0-0.14343E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20216E-01   0-0.12078E-01   0 0.76360E-02   0 0.16385E-01   0 0.17351E-01   0 0.96420E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn
 Coeff.  :-0.33690E-02   0-0.34800E-02   0-0.64340E-02   0-0.86600E-02   0

 The constraint matrix has     30 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  3765  4259.3     0.0382 0.0404 0.0551 0.0510 0.0000 0.0000     0   0.346   0.971
 Powder totals     3765  4259.3     0.0382 0.0404 0.0551 0.0510 0.0000 0.0000     0   0.346

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 478 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2593E+03 ( 5.9553E+00)
 Reduced CHI**2 =  1.138     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3691
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1345E-03      3.87

 The value of the determinant is  1.9336*10.0**(    -6)

 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  0.147063  0.154050  0.453527    0.570
             Sigmas  :        0.007660  0.007787  0.005200         
             Shft/esd:           -0.66      1.74      2.08         
 O1       moved  0.16A     sum(shift/e.s.d)**2 :    7.78

 NA    (  5) Values  : 1.000  0.173876  0.173876  0.173876    2.567
             Sigmas  :        0.009891  0.009891  0.009891         
             Shft/esd:           -0.68     -0.68     -0.68         
 Na1      moved  0.10A     sum(shift/e.s.d)**2 :    1.37

 Maximum atom shift:   0.16
 Atomic parameter sum(shift/error)**2 for phase 1 :      9.15
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.276
             Sigmas  :                                        0.177
             Shft/esd:                                         0.16
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.710gm/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  0.354965    0.044
             Sigmas  :                            0.000300    0.073
             Shft/esd:                                0.05    -0.24
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

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 O     (  2) Values  : 1.000  0.307911  0.000000  0.250000    0.246
             Sigmas  :        0.000571                        0.032
             Shft/esd:           -0.05                         0.13
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.08
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.139
             Sigmas  :                                        0.221
             Shft/esd:                                        -0.28
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.233
             Sigmas  :                                        0.499
             Shft/esd:                                         0.19
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.11
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.26705E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.87053                                                                                                       
 Sigmas   :   0.655521                                                                                                       
 Shift/esd:       2.17                                                                                                       
 Wt. Frac.:    0.19392                                                                                                       
 Sigmas   :   0.130192E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.4603                                                                                                       
 Sigmas   :    2.14335                                                                                                       
 Shift/esd:       2.38                                                                                                       
 Wt. Frac.:    0.49941                                                                                                       
 Sigmas   :   0.195131E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    38.2141                                                                                                       
 Sigmas   :    3.09301                                                                                                       
 Shift/esd:       2.33                                                                                                       
 Wt. Frac.:    0.27996                                                                                                       
 Sigmas   :   0.163159E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     15.80

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.316876                                                                                                       
 Sigmas   :   0.385472E-01                                                                                                   
 Shift/esd:      -2.41                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      5.80
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:44 2012 Page  11


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.898350  8.898350  8.898350    90.000    90.000    90.000     704.577
 Sigmas   :  0.003070  0.003070  0.003070     0.000     0.000     0.000       0.729
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898284  4.898284  4.898284    90.000    90.000    90.000     117.525
 Sigmas   :  0.000366  0.000366  0.000366     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741140  4.741140 12.951890    90.000    90.000   120.000     252.133
 Sigmas   :  0.000261  0.000261  0.001356     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588671  3.588671  5.169464    90.000    90.000    90.000      66.575
 Sigmas   :  0.000957  0.000957  0.002432     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.35

 CPU times for matrix build     2.36 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 478:      56.60 Time:    2.38 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:44 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  3765  4432.3     0.0389 0.0404 0.0541 0.0508 0.0000 0.0000     0   0.330   0.971
 Powder totals     3765  4432.3     0.0389 0.0404 0.0541 0.0508 0.0000 0.0000     0   0.330

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 479 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4323E+03 ( 7.9538E+00)
 Reduced CHI**2 =  1.184     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3492
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9950E-04      4.00

 The value of the determinant is  1.2265*10.0**(    -6)

 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  0.159337  0.137474  0.458649    0.570
             Sigmas  :        0.013029  0.012537  0.007454         
             Shft/esd:            0.94     -1.32      0.69         
 O1       moved  0.19A     sum(shift/e.s.d)**2 :    3.11

 NA    (  5) Values  : 1.000  0.161509  0.161509  0.161509    2.567
             Sigmas  :        0.014087  0.014087  0.014087         
             Shft/esd:           -0.88     -0.88     -0.88         
 Na1      moved  0.19A     sum(shift/e.s.d)**2 :    2.31

 Maximum atom shift:   0.19
 Atomic parameter sum(shift/error)**2 for phase 1 :      5.42
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.257
             Sigmas  :                                        0.196
             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: 11.710gm/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  0.355005    0.044
             Sigmas  :                            0.000320    0.077
             Shft/esd:                                0.13     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

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 O     (  2) Values  : 1.000  0.307852  0.000000  0.250000    0.246
             Sigmas  :        0.000612                        0.035
             Shft/esd:           -0.10                        -0.01
 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 :      0.03
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.163
             Sigmas  :                                        0.231
             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    7.259
             Sigmas  :                                        0.530
             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 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.30466E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.81473                                                                                                       
 Sigmas   :   0.994054                                                                                                       
 Shift/esd:      -1.06                                                                                                       
 Wt. Frac.:    0.19155                                                                                                       
 Sigmas   :   0.225891E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    24.0266                                                                                                       
 Sigmas   :    3.31982                                                                                                       
 Shift/esd:      -1.03                                                                                                       
 Wt. Frac.:    0.49850                                                                                                       
 Sigmas   :   0.345429E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    33.4397                                                                                                       
 Sigmas   :    4.73791                                                                                                       
 Shift/esd:      -1.01                                                                                                       
 Wt. Frac.:    0.27948                                                                                                       
 Sigmas   :   0.285315E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.21

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.373657                                                                                                       
 Sigmas   :   0.377006E-01                                                                                                   
 Shift/esd:       1.51                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.27
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:46 2012 Page  14


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.898647  8.898647  8.898647    90.000    90.000    90.000     704.648
 Sigmas   :  0.003754  0.003754  0.003754     0.000     0.000     0.000       0.892
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898300  4.898300  4.898300    90.000    90.000    90.000     117.527
 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    :  4.741120  4.741120 12.951922    90.000    90.000   120.000     252.131
 Sigmas   :  0.000279  0.000279  0.001450     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588701  3.588701  5.169263    90.000    90.000    90.000      66.574
 Sigmas   :  0.001015  0.001015  0.002578     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.19

 CPU times for matrix build     2.31 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 479:      21.27 Time:    2.31 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:46 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  3765  4281.9     0.0383 0.0402 0.0535 0.0505 0.0000 0.0000     0   0.343   0.971
 Powder totals     3765  4281.9     0.0383 0.0402 0.0535 0.0505 0.0000 0.0000     0   0.343

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 480 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2819E+03 ( 6.2165E+00)
 Reduced CHI**2 =  1.144     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3615
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1136E-03      3.94

 The value of the determinant is  9.9673*10.0**(    -7)

 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  0.161369  0.153771  0.451577    0.570
             Sigmas  :        0.007400  0.006916  0.007887         
             Shft/esd:            0.27      2.36     -0.90         
 O1       moved  0.16A     sum(shift/e.s.d)**2 :    6.43

 NA    (  5) Values  : 1.000  0.171689  0.171689  0.171689    2.567
             Sigmas  :        0.011313  0.011313  0.011313         
             Shft/esd:            0.90      0.90      0.90         
 Na1      moved  0.16A     sum(shift/e.s.d)**2 :    2.43

 Maximum atom shift:   0.16
 Atomic parameter sum(shift/error)**2 for phase 1 :      8.86
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.299
             Sigmas  :                                        0.187
             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: 11.710gm/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  0.355020    0.041
             Sigmas  :                            0.000306    0.074
             Shft/esd:                                0.05    -0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:49 2012 Page  16

 O     (  2) Values  : 1.000  0.307839  0.000000  0.250000    0.244
             Sigmas  :        0.000585                        0.033
             Shft/esd:           -0.02                        -0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.146
             Sigmas  :                                        0.222
             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    7.284
             Sigmas  :                                        0.502
             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 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.26885E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.86658                                                                                                       
 Sigmas   :   0.766954                                                                                                       
 Shift/esd:       1.37                                                                                                       
 Wt. Frac.:    0.19513                                                                                                       
 Sigmas   :   0.153120E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.1342                                                                                                       
 Sigmas   :    2.55089                                                                                                       
 Shift/esd:       1.22                                                                                                       
 Wt. Frac.:    0.49681                                                                                                       
 Sigmas   :   0.235016E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    38.1228                                                                                                       
 Sigmas   :    3.69038                                                                                                       
 Shift/esd:       1.27                                                                                                       
 Wt. Frac.:    0.28118                                                                                                       
 Sigmas   :   0.195653E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      4.98

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.332867                                                                                                       
 Sigmas   :   0.390344E-01                                                                                                   
 Shift/esd:      -1.04                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.09
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:49 2012 Page  17


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.897996  8.897996  8.897996    90.000    90.000    90.000     704.493
 Sigmas   :  0.003397  0.003397  0.003397     0.000     0.000     0.000       0.807
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898204  4.898204  4.898204    90.000    90.000    90.000     117.520
 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    :  4.741095  4.741095 12.951867    90.000    90.000   120.000     252.128
 Sigmas   :  0.000267  0.000267  0.001379     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588574  3.588574  5.169761    90.000    90.000    90.000      66.575
 Sigmas   :  0.000973  0.000973  0.002481     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.59

 CPU times for matrix build     2.33 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 480:      35.97 Time:    2.33 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:49 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  3765  4259.9     0.0382 0.0401 0.0537 0.0504 0.0000 0.0000     0   0.345   0.971
 Powder totals     3765  4259.9     0.0382 0.0401 0.0537 0.0504 0.0000 0.0000     0   0.345

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 481 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2599E+03 ( 5.9623E+00)
 Reduced CHI**2 =  1.138     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3657
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1040E-03      3.98

 The value of the determinant is  1.3150*10.0**(    -6)

 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  0.149644  0.151340  0.456429    0.570
             Sigmas  :        0.010579  0.011205  0.006319         
             Shft/esd:           -1.11     -0.22      0.77         
 O1       moved  0.11A     sum(shift/e.s.d)**2 :    1.86

 NA    (  5) Values  : 1.000  0.159194  0.159194  0.159194    2.567
             Sigmas  :        0.012691  0.012691  0.012691         
             Shft/esd:           -0.98     -0.98     -0.98         
 Na1      moved  0.19A     sum(shift/e.s.d)**2 :    2.91

 Maximum atom shift:   0.19
 Atomic parameter sum(shift/error)**2 for phase 1 :      4.77
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.251
             Sigmas  :                                        0.185
             Shft/esd:                                        -0.26
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.07
 Calculated unit cell formula weight:   828.800, density: 11.711gm/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  0.355009    0.041
             Sigmas  :                            0.000303    0.073
             Shft/esd:                               -0.04     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:51 2012 Page  19

 O     (  2) Values  : 1.000  0.307938  0.000000  0.250000    0.247
             Sigmas  :        0.000576                        0.033
             Shft/esd:            0.17                         0.10
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.04
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.163
             Sigmas  :                                        0.217
             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    7.304
             Sigmas  :                                        0.497
             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:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.32239E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.39501                                                                                                       
 Sigmas   :   0.908923                                                                                                       
 Shift/esd:      -1.62                                                                                                       
 Wt. Frac.:    0.19022                                                                                                       
 Sigmas   :   0.218931E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.6638                                                                                                       
 Sigmas   :    3.02323                                                                                                       
 Shift/esd:      -1.48                                                                                                       
 Wt. Frac.:    0.49760                                                                                                       
 Sigmas   :   0.333480E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.6522                                                                                                       
 Sigmas   :    4.35291                                                                                                       
 Shift/esd:      -1.49                                                                                                       
 Wt. Frac.:    0.27994                                                                                                       
 Sigmas   :   0.277212E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      7.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.392694                                                                                                       
 Sigmas   :   0.364231E-01                                                                                                   
 Shift/esd:       1.64                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.70
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:51 2012 Page  20


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.898809  8.898809  8.898809    90.000    90.000    90.000     704.686
 Sigmas   :  0.003499  0.003499  0.003499     0.000     0.000     0.000       0.831
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898261  4.898261  4.898261    90.000    90.000    90.000     117.524
 Sigmas   :  0.000370  0.000370  0.000370     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741108  4.741108 12.951938    90.000    90.000   120.000     252.130
 Sigmas   :  0.000264  0.000264  0.001369     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588668  3.588668  5.169374    90.000    90.000    90.000      66.574
 Sigmas   :  0.000954  0.000954  0.002403     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.15

 CPU times for matrix build     2.33 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 481:      21.99 Time:    2.33 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:51 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  3765  4288.8     0.0383 0.0403 0.0527 0.0502 0.0000 0.0000     0   0.342   0.971
 Powder totals     3765  4288.8     0.0383 0.0403 0.0527 0.0502 0.0000 0.0000     0   0.342

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 482 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2888E+03 ( 6.2957E+00)
 Reduced CHI**2 =  1.146     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3576
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1466E-03      3.83

 The value of the determinant is  2.1244*10.0**(    -7)

 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  0.181955  0.122588  0.451710    0.570
             Sigmas  :        0.027101  0.026743  0.007017         
             Shft/esd:            1.19     -1.08     -0.67         
 O1       moved  0.39A     sum(shift/e.s.d)**2 :    3.03

 NA    (  5) Values  : 1.000  0.169566  0.169566  0.169566    2.567
             Sigmas  :        0.010234  0.010234  0.010234         
             Shft/esd:            1.01      1.01      1.01         
 Na1      moved  0.16A     sum(shift/e.s.d)**2 :    3.08

 Maximum atom shift:   0.39
 Atomic parameter sum(shift/error)**2 for phase 1 :      6.11
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.277
             Sigmas  :                                        0.190
             Shft/esd:                                         0.14
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.710gm/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  0.354994    0.051
             Sigmas  :                            0.000306    0.075
             Shft/esd:                               -0.05     0.14
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:53 2012 Page  22

 O     (  2) Values  : 1.000  0.307839  0.000000  0.250000    0.241
             Sigmas  :        0.000590                        0.034
             Shft/esd:           -0.17                        -0.16
 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 :      0.08
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.176
             Sigmas  :                                        0.223
             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    7.286
             Sigmas  :                                        0.506
             Shft/esd:                                        -0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.30288E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.93450                                                                                                       
 Sigmas   :   0.645844                                                                                                       
 Shift/esd:       0.84                                                                                                       
 Wt. Frac.:    0.19378                                                                                                       
 Sigmas   :   0.145506E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    24.0666                                                                                                       
 Sigmas   :    2.13201                                                                                                       
 Shift/esd:       0.66                                                                                                       
 Wt. Frac.:    0.49642                                                                                                       
 Sigmas   :   0.221458E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    33.6383                                                                                                       
 Sigmas   :    3.11827                                                                                                       
 Shift/esd:       0.64                                                                                                       
 Wt. Frac.:    0.27951                                                                                                       
 Sigmas   :   0.186681E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.54

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.379635                                                                                                       
 Sigmas   :   0.362863E-01                                                                                                   
 Shift/esd:      -0.36                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.13
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:53 2012 Page  23


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.898798  8.898798  8.898798    90.000    90.000    90.000     704.683
 Sigmas   :  0.003018  0.003018  0.003018     0.000     0.000     0.000       0.717
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898239  4.898239  4.898239    90.000    90.000    90.000     117.522
 Sigmas   :  0.000387  0.000387  0.000387     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741088  4.741088 12.951950    90.000    90.000   120.000     252.128
 Sigmas   :  0.000270  0.000270  0.001394     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588695  3.588695  5.169339    90.000    90.000    90.000      66.575
 Sigmas   :  0.000977  0.000977  0.002488     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.11

 CPU times for matrix build     2.33 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 482:      18.33 Time:    2.33 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:53 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  3765  4349.6     0.0386 0.0407 0.0562 0.0515 0.0000 0.0000     0   0.339   0.971
 Powder totals     3765  4349.6     0.0386 0.0407 0.0562 0.0515 0.0000 0.0000     0   0.339

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 483 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.3496E+03 ( 6.9981E+00)
 Reduced CHI**2 =  1.162     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3705
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1267E-03      3.90

 The value of the determinant is  1.7585*10.0**(    -6)

 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  0.179896  0.143764  0.459370    0.570
             Sigmas  :        0.006529  0.005834  0.008083         
             Shft/esd:           -0.32      3.63      0.95         
 O1       moved  0.20A     sum(shift/e.s.d)**2 :   14.17

 NA    (  5) Values  : 1.000  0.168187  0.168187  0.168187    2.567
             Sigmas  :        0.013333  0.013333  0.013333         
             Shft/esd:           -0.10     -0.10     -0.10         
 Na1      moved  0.02A     sum(shift/e.s.d)**2 :    0.03

 Maximum atom shift:   0.20
 Atomic parameter sum(shift/error)**2 for phase 1 :     14.21
 Calculated unit cell formula weight:   898.304, density:  2.117gm/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    1.293
             Sigmas  :                                        0.183
             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: 11.711gm/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  0.354813    0.034
             Sigmas  :                            0.000303    0.073
             Shft/esd:                               -0.60    -0.23
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.41

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:56 2012 Page  25

 O     (  2) Values  : 1.000  0.308227  0.000000  0.250000    0.247
             Sigmas  :        0.000566                        0.032
             Shft/esd:            0.68                         0.18
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.50

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.91
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.068
             Sigmas  :                                        0.220
             Shft/esd:                                        -0.49
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.24

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.308
             Sigmas  :                                        0.498
             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 :      0.25
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.27339E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.79966                                                                                                       
 Sigmas   :   0.737278                                                                                                       
 Shift/esd:       1.17                                                                                                       
 Wt. Frac.:    0.19674                                                                                                       
 Sigmas   :   0.149382E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    26.6502                                                                                                       
 Sigmas   :    2.42111                                                                                                       
 Shift/esd:       1.07                                                                                                       
 Wt. Frac.:    0.49618                                                                                                       
 Sigmas   :   0.227106E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    37.2987                                                                                                       
 Sigmas   :    3.52967                                                                                                       
 Shift/esd:       1.04                                                                                                       
 Wt. Frac.:    0.27974                                                                                                       
 Sigmas   :   0.190671E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.59

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.337283                                                                                                       
 Sigmas   :   0.375716E-01                                                                                                   
 Shift/esd:      -1.13                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.27
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:56 2012 Page  26


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895894  8.895894  8.895894    90.000    90.000    90.000     703.994
 Sigmas   :  0.003580  0.003580  0.003580     0.000     0.000     0.000       0.850
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898204  4.898204  4.898204    90.000    90.000    90.000     117.520
 Sigmas   :  0.000373  0.000373  0.000373     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741000  4.741000 12.952119    90.000    90.000   120.000     252.122
 Sigmas   :  0.000266  0.000266  0.001365     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588801  3.588801  5.169294    90.000    90.000    90.000      66.578
 Sigmas   :  0.000959  0.000959  0.002427     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      9.48

 CPU times for matrix build     2.33 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 483:      69.48 Time:    2.33 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:56 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  3765  4287.2     0.0383 0.0401 0.0538 0.0505 0.0000 0.0000     0   0.342   0.971
 Powder totals     3765  4287.2     0.0383 0.0401 0.0538 0.0505 0.0000 0.0000     0   0.342

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 484 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2872E+03 ( 6.2774E+00)
 Reduced CHI**2 =  1.145     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3659
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1085E-03      3.96

 The value of the determinant is  1.3276*10.0**(    -6)

 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  0.172596  0.146067  0.462189    0.570
             Sigmas  :        0.006502  0.006350  0.008232         
             Shft/esd:           -1.12      0.36      0.34         
 O1       moved  0.07A     sum(shift/e.s.d)**2 :    1.51

 NA    (  5) Values  : 1.000  0.161714  0.161714  0.161714    2.567
             Sigmas  :        0.013521  0.013521  0.013521         
             Shft/esd:           -0.48     -0.48     -0.48         
 Na1      moved  0.10A     sum(shift/e.s.d)**2 :    0.69

 Maximum atom shift:   0.10
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.20
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.285
             Sigmas  :                                        0.185
             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: 11.711gm/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  0.354844    0.038
             Sigmas  :                            0.000308    0.073
             Shft/esd:                                0.10     0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:58 2012 Page  28

 O     (  2) Values  : 1.000  0.308263  0.000000  0.250000    0.247
             Sigmas  :        0.000581                        0.033
             Shft/esd:            0.06                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.097
             Sigmas  :                                        0.210
             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    7.314
             Sigmas  :                                        0.501
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.146gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.31816E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.53833                                                                                                       
 Sigmas   :   0.883444                                                                                                       
 Shift/esd:      -1.43                                                                                                       
 Wt. Frac.:    0.19193                                                                                                       
 Sigmas   :   0.209558E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.8877                                                                                                       
 Sigmas   :    2.91141                                                                                                       
 Shift/esd:      -1.29                                                                                                       
 Wt. Frac.:    0.49592                                                                                                       
 Sigmas   :   0.317990E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    32.1174                                                                                                       
 Sigmas   :    4.19621                                                                                                       
 Shift/esd:      -1.23                                                                                                       
 Wt. Frac.:    0.28033                                                                                                       
 Sigmas   :   0.263585E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      5.23

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.390663                                                                                                       
 Sigmas   :   0.361857E-01                                                                                                   
 Shift/esd:       1.48                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.18
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:58 2012 Page  29


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895770  8.895770  8.895770    90.000    90.000    90.000     703.964
 Sigmas   :  0.003755  0.003755  0.003755     0.000     0.000     0.000       0.891
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898233  4.898233  4.898233    90.000    90.000    90.000     117.522
 Sigmas   :  0.000369  0.000369  0.000369     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741043  4.741043 12.952036    90.000    90.000   120.000     252.125
 Sigmas   :  0.000268  0.000268  0.001382     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588833  3.588833  5.169242    90.000    90.000    90.000      66.578
 Sigmas   :  0.000955  0.000955  0.002421     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.43

 CPU times for matrix build     2.34 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 484:      14.67 Time:    2.34 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:09:58 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  3765  4279.6     0.0382 0.0401 0.0527 0.0499 0.0000 0.0000     0   0.343   0.971
 Powder totals     3765  4279.6     0.0382 0.0401 0.0527 0.0499 0.0000 0.0000     0   0.343

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 485 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2796E+03 ( 6.1901E+00)
 Reduced CHI**2 =  1.143     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3632
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1431E-03      3.84

 The value of the determinant is  1.4347*10.0**(    -6)

 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  0.166777  0.146119  0.456957    0.570
             Sigmas  :        0.005805  0.005960  0.007574         
             Shft/esd:           -1.00      0.01     -0.69         
 O1       moved  0.07A     sum(shift/e.s.d)**2 :    1.48

 NA    (  5) Values  : 1.000  0.167508  0.167508  0.167508    2.567
             Sigmas  :        0.010717  0.010717  0.010717         
             Shft/esd:            0.54      0.54      0.54         
 Na1      moved  0.09A     sum(shift/e.s.d)**2 :    0.88

 Maximum atom shift:   0.09
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.36
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.296
             Sigmas  :                                        0.190
             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: 11.711gm/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  0.354860    0.041
             Sigmas  :                            0.000309    0.073
             Shft/esd:                                0.05     0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

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 O     (  2) Values  : 1.000  0.308170  0.000000  0.250000    0.243
             Sigmas  :        0.000590                        0.033
             Shft/esd:           -0.16                        -0.11
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.04
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.139
             Sigmas  :                                        0.213
             Shft/esd:                                         0.20
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.269
             Sigmas  :                                        0.502
             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 :      0.05
 Calculated unit cell formula weight:   246.436, density:  6.146gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.31811E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.58909                                                                                                       
 Sigmas   :   0.655777                                                                                                       
 Shift/esd:       0.08                                                                                                       
 Wt. Frac.:    0.19339                                                                                                       
 Sigmas   :   0.155248E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.8805                                                                                                       
 Sigmas   :    2.17510                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.49569                                                                                                       
 Sigmas   :   0.237641E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    31.9828                                                                                                       
 Sigmas   :    3.18125                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.27911                                                                                                       
 Sigmas   :   0.200137E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.399508                                                                                                       
 Sigmas   :   0.363503E-01                                                                                                   
 Shift/esd:       0.24                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.06
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:00 2012 Page  32


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896089  8.896089  8.896089    90.000    90.000    90.000     704.040
 Sigmas   :  0.003141  0.003141  0.003141     0.000     0.000     0.000       0.746
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898241  4.898241  4.898241    90.000    90.000    90.000     117.522
 Sigmas   :  0.000380  0.000380  0.000380     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741066  4.741066 12.951894    90.000    90.000   120.000     252.125
 Sigmas   :  0.000269  0.000269  0.001386     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588860  3.588860  5.169228    90.000    90.000    90.000      66.579
 Sigmas   :  0.000959  0.000959  0.002437     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.27

 CPU times for matrix build     2.34 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 485:       7.65 Time:    2.34 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:00 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  3765  4239.7     0.0381 0.0402 0.0545 0.0504 0.0000 0.0000     0   0.347   0.971
 Powder totals     3765  4239.7     0.0381 0.0402 0.0545 0.0504 0.0000 0.0000     0   0.347

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 486 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2397E+03 ( 5.7279E+00)
 Reduced CHI**2 =  1.132     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3742
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1396E-03      3.85

 The value of the determinant is  1.7456*10.0**(    -6)

 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  0.159926  0.146874  0.457731    0.570
             Sigmas  :        0.005869  0.006121  0.006477         
             Shft/esd:           -1.17      0.12      0.12         
 O1       moved  0.06A     sum(shift/e.s.d)**2 :    1.39

 NA    (  5) Values  : 1.000  0.163780  0.163780  0.163780    2.567
             Sigmas  :        0.010808  0.010808  0.010808         
             Shft/esd:           -0.34     -0.34     -0.34         
 Na1      moved  0.06A     sum(shift/e.s.d)**2 :    0.36

 Maximum atom shift:   0.06
 Atomic parameter sum(shift/error)**2 for phase 1 :      1.75
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.273
             Sigmas  :                                        0.184
             Shft/esd:                                        -0.12
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.711gm/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  0.354913    0.041
             Sigmas  :                            0.000300    0.072
             Shft/esd:                                0.18    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:03 2012 Page  34

 O     (  2) Values  : 1.000  0.308123  0.000000  0.250000    0.245
             Sigmas  :        0.000573                        0.032
             Shft/esd:           -0.08                         0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.04
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.153
             Sigmas  :                                        0.214
             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    7.269
             Sigmas  :                                        0.490
             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:  6.146gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.31405E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.63379                                                                                                       
 Sigmas   :   0.652283                                                                                                       
 Shift/esd:       0.07                                                                                                       
 Wt. Frac.:    0.19222                                                                                                       
 Sigmas   :   0.152673E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    23.2382                                                                                                       
 Sigmas   :    2.14890                                                                                                       
 Shift/esd:       0.17                                                                                                       
 Wt. Frac.:    0.49702                                                                                                       
 Sigmas   :   0.231173E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    32.4251                                                                                                       
 Sigmas   :    3.12311                                                                                                       
 Shift/esd:       0.14                                                                                                       
 Wt. Frac.:    0.27936                                                                                                       
 Sigmas   :   0.193905E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.05

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.393997                                                                                                       
 Sigmas   :   0.367406E-01                                                                                                   
 Shift/esd:      -0.15                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:03 2012 Page  35


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896861  8.896861  8.896861    90.000    90.000    90.000     704.223
 Sigmas   :  0.003024  0.003024  0.003024     0.000     0.000     0.000       0.718
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898263  4.898263  4.898263    90.000    90.000    90.000     117.524
 Sigmas   :  0.000368  0.000368  0.000368     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741092  4.741092 12.951842    90.000    90.000   120.000     252.127
 Sigmas   :  0.000261  0.000261  0.001346     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588850  3.588850  5.169168    90.000    90.000    90.000      66.578
 Sigmas   :  0.000942  0.000942  0.002389     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.95

 CPU times for matrix build     2.33 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 486:       6.69 Time:    2.33 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:03 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  3765  4232.7     0.0380 0.0402 0.0547 0.0505 0.0000 0.0000     0   0.348   0.971
 Powder totals     3765  4232.7     0.0380 0.0402 0.0547 0.0505 0.0000 0.0000     0   0.348

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 487 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2327E+03 ( 5.6475E+00)
 Reduced CHI**2 =  1.131     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3731
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1339E-03      3.87

 The value of the determinant is  1.5143*10.0**(    -6)

 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  0.151937  0.150489  0.455306    0.570
             Sigmas  :        0.007311  0.007569  0.006969         
             Shft/esd:           -1.09      0.48     -0.35         
 O1       moved  0.08A     sum(shift/e.s.d)**2 :    1.54

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    2.567
             Sigmas  :        0.010595  0.010595  0.010595         
             Shft/esd:            0.30      0.30      0.30         
 Na1      moved  0.05A     sum(shift/e.s.d)**2 :    0.27

 Maximum atom shift:   0.08
 Atomic parameter sum(shift/error)**2 for phase 1 :      1.81
 Calculated unit cell formula weight:   898.304, density:  2.118gm/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    1.270
             Sigmas  :                                        0.183
             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: 11.710gm/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  0.354955    0.047
             Sigmas  :                            0.000299    0.072
             Shft/esd:                                0.14     0.09
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:05 2012 Page  37

 O     (  2) Values  : 1.000  0.307968  0.000000  0.250000    0.242
             Sigmas  :        0.000575                        0.032
             Shft/esd:           -0.27                        -0.09
 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 :      0.11
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.180
             Sigmas  :                                        0.214
             Shft/esd:                                         0.12
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.256
             Sigmas  :                                        0.489
             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:  6.146gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.30937E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.75335                                                                                                       
 Sigmas   :   0.670509                                                                                                       
 Shift/esd:       0.18                                                                                                       
 Wt. Frac.:    0.19276                                                                                                       
 Sigmas   :   0.154494E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    23.5926                                                                                                       
 Sigmas   :    2.22063                                                                                                       
 Shift/esd:       0.16                                                                                                       
 Wt. Frac.:    0.49707                                                                                                       
 Sigmas   :   0.235303E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    32.9004                                                                                                       
 Sigmas   :    3.21826                                                                                                       
 Shift/esd:       0.15                                                                                                       
 Wt. Frac.:    0.27923                                                                                                       
 Sigmas   :   0.196870E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.08

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.388274                                                                                                       
 Sigmas   :   0.369137E-01                                                                                                   
 Shift/esd:      -0.16                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:05 2012 Page  38


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.897578  8.897578  8.897578    90.000    90.000    90.000     704.394
 Sigmas   :  0.002996  0.002996  0.002996     0.000     0.000     0.000       0.712
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898270  4.898270  4.898270    90.000    90.000    90.000     117.524
 Sigmas   :  0.000370  0.000370  0.000370     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741100  4.741100 12.951811    90.000    90.000   120.000     252.127
 Sigmas   :  0.000260  0.000260  0.001344     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588823  3.588823  5.169165    90.000    90.000    90.000      66.577
 Sigmas   :  0.000943  0.000943  0.002398     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.71

 CPU times for matrix build     2.31 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 487:       7.37 Time:    2.31 sec

----------------------------------------------
     Archiving SOD_40TNS.EXP as SOD_40TNS.O09
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 15:10:15 2012 Page   1


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

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

 The experiment file is: SOD_40TNS.EXP
 The last history record is :
     HSTRY201 EXPGUI 1175 1177 (2 changes) -- 11/12/12 15:10:14                  
 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 15:10:15 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 15:10:15 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   1
 O-2     2 O1         24    1    1.0000   0 0.1519   0 0.1505   0 0.4553   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 0.1669   0 0.1669   0 0.1669   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 1.3   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 0.3550   6 0.0   7
 O       2 O          18 2(100)  1.0000   0 0.3080   8 0.0000   0 0.2500   0 0.2   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 15:10:15 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 1.2   A
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.3   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   
    8.897578   8.897578   8.897578   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   :   1.26315E-02   C   1.26315E-02   D   1.26315E-02   E  -3.07400E-10   0  -3.07400E-10   0  -3.07400E-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   
    4.898270   4.898270   4.898270   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   :   4.16787E-02   F   4.16787E-02  10   4.16787E-02  11  -1.01429E-09   0  -1.01429E-09   0  -1.01429E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.741100   4.741100  12.951811   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   :   5.93172E-02  12   5.93172E-02  13   5.96127E-03  14   5.93172E-02  15  -7.92626E-10   0  -7.92626E-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   
    3.588823   3.588823   5.169165   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   :   7.76419E-02  16   7.76419E-02  17   3.74248E-02  18  -1.88949E-09   0  -1.31182E-09   0  -1.31182E-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:    6.7533      19
 Dmp/Cnst:    0     1.000  7
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:15 2012 Page   5


 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    23.593      1A
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    32.900      1B
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.38827      1C
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:15 2012 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

 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 1.000E+01   0 7.451E+00   0 0.000E+00   0 3.060E+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
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:15 2012 Page   8


 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+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.  : 0.13265E+01   0-0.27339E+00   0 0.16758E+00   0-0.21635E+00   0-0.17420E-02   0-0.16854E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92223E-01   0 0.35063E-01   0 0.34571E-01   0-0.11222E-01   0-0.21123E-01   0-0.14343E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20216E-01   0-0.12078E-01   0 0.76360E-02   0 0.16385E-01   0 0.17351E-01   0 0.96420E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn
 Coeff.  :-0.33690E-02   0-0.34800E-02   0-0.64340E-02   0-0.86600E-02   0

 The constraint matrix has     28 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:15 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  3765  4227.7     0.0380 0.0402 0.0547 0.0506 0.0000 0.0000     0   0.348   0.971
 Powder totals     3765  4227.7     0.0380 0.0402 0.0547 0.0506 0.0000 0.0000     0   0.348

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 488 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2277E+03 ( 5.5780E+00)
 Reduced CHI**2 =  1.129     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3725
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6631E-04      4.18

 The value of the determinant is  6.8524*10.0**(    -7)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   18.132
             Sigmas  :                                        3.881
             Shft/esd:                                         3.81
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :   14.48

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    0.192
             Sigmas  :                                        0.631
             Shft/esd:                                        -0.60
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.36

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   18.131
             Sigmas  :                                        3.881
             Shft/esd:                                         3.81
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :   14.48

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    7.582
             Sigmas  :                                        4.432
             Shft/esd:                                         1.13
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    1.28

 Atomic parameter sum(shift/error)**2 for phase 1 :     30.60
 Calculated unit cell formula weight:   898.304, density:  2.118gm/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    1.255
             Sigmas  :                                        0.184
             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: 11.710gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:17 2012 Page  10


 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  0.354943    0.042
             Sigmas  :                            0.000294    0.072
             Shft/esd:                               -0.04    -0.07
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.308057  0.000000  0.250000    0.259
             Sigmas  :        0.000561                        0.035
             Shft/esd:            0.16                         0.50
 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 :      0.28
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.055
             Sigmas  :                                        0.217
             Shft/esd:                                        -0.57
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.33

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.468
             Sigmas  :                                        0.489
             Shft/esd:                                         0.43
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.19

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.52
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.45264E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.62502                                                                                                       
 Sigmas   :   0.901271                                                                                                       
 Shift/esd:      -2.36                                                                                                       
 Wt. Frac.:    0.19315                                                                                                       
 Sigmas   :   0.303691E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    15.7468                                                                                                       
 Sigmas   :    3.03443                                                                                                       
 Shift/esd:      -2.59                                                                                                       
 Wt. Frac.:    0.48541                                                                                                       
 Sigmas   :   0.481344E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:17 2012 Page  11


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.2403                                                                                                       
 Sigmas   :    4.34814                                                                                                       
 Shift/esd:      -2.45                                                                                                       
 Wt. Frac.:    0.27617                                                                                                       
 Sigmas   :   0.390821E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     18.27

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.517620                                                                                                       
 Sigmas   :   0.491163E-01                                                                                                   
 Shift/esd:       2.63                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.94

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.897378  8.897378  8.897378    90.000    90.000    90.000     704.346
 Sigmas   :  0.002982  0.002982  0.002982     0.000     0.000     0.000       0.708
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898305  4.898305  4.898305    90.000    90.000    90.000     117.527
 Sigmas   :  0.000366  0.000366  0.000366     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.741008  4.741008 12.951592    90.000    90.000   120.000     252.113
 Sigmas   :  0.000263  0.000263  0.001345     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588622  3.588622  5.169349    90.000    90.000    90.000      66.572
 Sigmas   :  0.000939  0.000939  0.002389     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.15

 CPU times for matrix build     2.36 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 488:      93.79 Time:    2.36 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:17 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  3765  4905.3     0.0409 0.0419 0.0590 0.0538 0.0000 0.0000     0   0.297   0.971
 Powder totals     3765  4905.3     0.0409 0.0419 0.0590 0.0538 0.0000 0.0000     0   0.297

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 489 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.9053E+03 ( 1.3407E+01)
 Reduced CHI**2 =  1.310     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3461
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1503E-03      3.82

 The value of the determinant is  1.6615*10.0**(    -6)

 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   43.213
             Sigmas  :                                       10.309
             Shft/esd:                                         2.43
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    5.92

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    1.132
             Sigmas  :                                        0.374
             Shft/esd:                                         2.51
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    6.31

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   43.213
             Sigmas  :                                       10.309
             Shft/esd:                                         2.43
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    5.92

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929   11.881
             Sigmas  :                                        5.819
             Shft/esd:                                         0.74
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.55

 Atomic parameter sum(shift/error)**2 for phase 1 :     18.70
 Calculated unit cell formula weight:   898.304, density:  2.118gm/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    1.238
             Sigmas  :                                        0.213
             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: 11.710gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:20 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  0.354953   -0.011
             Sigmas  :                            0.000356    0.088
             Shft/esd:                                0.03    -0.60
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.36

 O     (  2) Values  : 1.000  0.307962  0.000000  0.250000    0.210
             Sigmas  :        0.000682                        0.044
             Shft/esd:           -0.14                        -1.12
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.27

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      1.63
 Calculated unit cell formula weight:   611.766, density:  4.029gm/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    1.038
             Sigmas  :                                        0.244
             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    7.568
             Sigmas  :                                        0.587
             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 :      0.03
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.50329E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.17099                                                                                                       
 Sigmas   :   0.502833                                                                                                       
 Shift/esd:      -0.90                                                                                                       
 Wt. Frac.:    0.19368                                                                                                       
 Sigmas   :   0.188267E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.9882                                                                                                       
 Sigmas   :    1.62933                                                                                                       
 Shift/esd:      -1.08                                                                                                       
 Wt. Frac.:    0.47944                                                                                                       
 Sigmas   :   0.290706E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:20 2012 Page  14


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    20.0297                                                                                                       
 Sigmas   :    2.39140                                                                                                       
 Shift/esd:      -0.92                                                                                                       
 Wt. Frac.:    0.27655                                                                                                       
 Sigmas   :   0.238868E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.83

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.628781                                                                                                       
 Sigmas   :   0.518634E-01                                                                                                   
 Shift/esd:       2.14                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      4.59

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896791  8.896791  8.896791    90.000    90.000    90.000     704.207
 Sigmas   :  0.002476  0.002476  0.002476     0.000     0.000     0.000       0.588
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898340  4.898340  4.898340    90.000    90.000    90.000     117.529
 Sigmas   :  0.000431  0.000431  0.000431     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740870  4.740870 12.951517    90.000    90.000   120.000     252.097
 Sigmas   :  0.000320  0.000320  0.001629     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588670  3.588670  5.168758    90.000    90.000    90.000      66.566
 Sigmas   :  0.001116  0.001116  0.002843     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.20

 CPU times for matrix build     2.34 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 489:      66.41 Time:    2.34 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:20 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  3765  4222.6     0.0380 0.0402 0.0488 0.0480 0.0000 0.0000     0   0.348   0.971
 Powder totals     3765  4222.6     0.0380 0.0402 0.0488 0.0480 0.0000 0.0000     0   0.348

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 490 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2226E+03 ( 5.5187E+00)
 Reduced CHI**2 =  1.128     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3982
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1079E-03      3.97

 The value of the determinant is  1.8246*10.0**(    -6)

 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   75.075
             Sigmas  :                                       19.233
             Shft/esd:                                         1.66
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    2.74

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    0.406
             Sigmas  :                                        0.562
             Shft/esd:                                        -1.29
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    1.67

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   75.075
             Sigmas  :                                       19.233
             Shft/esd:                                         1.66
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    2.74

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    7.193
             Sigmas  :                                        6.099
             Shft/esd:                                        -0.77
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.59

 Atomic parameter sum(shift/error)**2 for phase 1 :      7.75
 Calculated unit cell formula weight:   898.304, density:  2.118gm/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    1.310
             Sigmas  :                                        0.180
             Shft/esd:                                         0.40
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.16
 Calculated unit cell formula weight:   828.800, density: 11.710gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:22 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  0.354924    0.016
             Sigmas  :                            0.000301    0.071
             Shft/esd:                               -0.10     0.38
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 O     (  2) Values  : 1.000  0.308005  0.000000  0.250000    0.234
             Sigmas  :        0.000566                        0.033
             Shft/esd:            0.08                         0.72
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.52

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.68
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.128
             Sigmas  :                                        0.208
             Shft/esd:                                         0.43
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.19

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.651
             Sigmas  :                                        0.499
             Shft/esd:                                         0.17
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.21
 Calculated unit cell formula weight:   246.436, density:  6.148gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.35991E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.88954                                                                                                       
 Sigmas   :   0.450941                                                                                                       
 Shift/esd:       3.81                                                                                                       
 Wt. Frac.:    0.19557                                                                                                       
 Sigmas   :   0.120456E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.8977                                                                                                       
 Sigmas   :    1.43862                                                                                                       
 Shift/esd:       4.11                                                                                                       
 Wt. Frac.:    0.48770                                                                                                       
 Sigmas   :   0.180644E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    28.4334                                                                                                       
 Sigmas   :    2.18242                                                                                                       
 Shift/esd:       3.85                                                                                                       
 Wt. Frac.:    0.28074                                                                                                       
 Sigmas   :   0.154988E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     46.22

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.386107                                                                                                       
 Sigmas   :   0.635698E-01                                                                                                   
 Shift/esd:      -3.82                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     14.57

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896585  8.896585  8.896585    90.000    90.000    90.000     704.158
 Sigmas   :  0.002199  0.002199  0.002199     0.000     0.000     0.000       0.522
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898287  4.898287  4.898287    90.000    90.000    90.000     117.526
 Sigmas   :  0.000364  0.000364  0.000364     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740818  4.740818 12.951625    90.000    90.000   120.000     252.093
 Sigmas   :  0.000273  0.000273  0.001384     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588792  3.588792  5.168465    90.000    90.000    90.000      66.567
 Sigmas   :  0.000949  0.000949  0.002428     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.00

 CPU times for matrix build     2.33 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 490:      85.42 Time:    2.33 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:22 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  3765  5808.0     0.0446 0.0441 0.0748 0.0641 0.0000 0.0000     0   0.249   0.971
 Powder totals     3765  5808.0     0.0446 0.0441 0.0748 0.0641 0.0000 0.0000     0   0.249

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 491 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.8080E+03 ( 2.3837E+01)
 Reduced CHI**2 =  1.551     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3500
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8113E-04      4.09

 The value of the determinant is  1.0877*10.0**(    -6)

 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   80.000
             Sigmas  :                                       80.955
             Shft/esd:                                         1.74
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    3.04

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    1.501
             Sigmas  :                                        0.685
             Shft/esd:                                         1.60
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    2.56

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       80.955
             Shft/esd:                                         1.74
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    3.04

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    8.621
             Sigmas  :                                        8.249
             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 :      8.66
 Calculated unit cell formula weight:   898.304, density:  2.118gm/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    1.255
             Sigmas  :                                        0.252
             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: 11.710gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:24 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  0.354895   -0.001
             Sigmas  :                            0.000408    0.099
             Shft/esd:                               -0.07    -0.18
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.308016  0.000000  0.250000    0.213
             Sigmas  :        0.000773                        0.049
             Shft/esd:            0.01                        -0.42
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.18

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.21
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.045
             Sigmas  :                                        0.288
             Shft/esd:                                        -0.29
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.597
             Sigmas  :                                        0.680
             Shft/esd:                                        -0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.09
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.59528E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.46216                                                                                                       
 Sigmas   :   0.985005                                                                                                       
 Shift/esd:      -2.46                                                                                                       
 Wt. Frac.:    0.19015                                                                                                       
 Sigmas   :   0.438120E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.8673                                                                                                       
 Sigmas   :    3.23808                                                                                                       
 Shift/esd:      -2.48                                                                                                       
 Wt. Frac.:    0.48110                                                                                                       
 Sigmas   :   0.681172E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:24 2012 Page  20


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.4856                                                                                                       
 Sigmas   :    4.74198                                                                                                       
 Shift/esd:      -2.52                                                                                                       
 Wt. Frac.:    0.26922                                                                                                       
 Sigmas   :   0.565914E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     18.57

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.609142                                                                                                       
 Sigmas   :   0.614487E-01                                                                                                   
 Shift/esd:       3.63                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     13.17

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896007  8.896007  8.896007    90.000    90.000    90.000     704.021
 Sigmas   :  0.003654  0.003654  0.003654     0.000     0.000     0.000       0.867
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898258  4.898258  4.898258    90.000    90.000    90.000     117.524
 Sigmas   :  0.000498  0.000498  0.000498     0.000     0.000     0.000       0.036
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740745  4.740745 12.951568    90.000    90.000   120.000     252.084
 Sigmas   :  0.000369  0.000369  0.001869     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588864  3.588864  5.168229    90.000    90.000    90.000      66.566
 Sigmas   :  0.001295  0.001295  0.003318     0.000     0.000     0.000       0.038
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.87

 CPU times for matrix build     2.45 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 491:      55.96 Time:    2.45 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:24 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  3765  6833.4     0.0483 0.0471 0.0885 0.0735 0.0000 0.0000     0   0.212   0.971
 Powder totals     3765  6833.4     0.0483 0.0471 0.0885 0.0735 0.0000 0.0000     0   0.212

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 492 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.8334E+03 ( 3.5686E+01)
 Reduced CHI**2 =  1.825     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3556
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1291E-03      3.89

 The value of the determinant is  2.3280*10.0**(    -6)

 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   80.000
             Sigmas  :                                       64.202
             Shft/esd:                                         1.35
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    1.82

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    0.414
             Sigmas  :                                        0.864
             Shft/esd:                                        -1.26
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    1.58

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       64.202
             Shft/esd:                                         1.35
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    1.82

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    5.670
             Sigmas  :                                        6.833
             Shft/esd:                                        -0.43
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.19

 Atomic parameter sum(shift/error)**2 for phase 1 :      5.41
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.343
             Sigmas  :                                        0.287
             Shft/esd:                                         0.31
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.710gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:27 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  0.354897    0.018
             Sigmas  :                            0.000468    0.111
             Shft/esd:                                0.00     0.17
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.308054  0.000000  0.250000    0.236
             Sigmas  :        0.000881                        0.051
             Shft/esd:            0.04                         0.46
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.24
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.168
             Sigmas  :                                        0.333
             Shft/esd:                                         0.37
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.702
             Sigmas  :                                        0.797
             Shft/esd:                                         0.13
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.15
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37382E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.64320                                                                                                       
 Sigmas   :   0.535547                                                                                                       
 Shift/esd:       4.07                                                                                                       
 Wt. Frac.:    0.19463                                                                                                       
 Sigmas   :   0.148759E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.1698                                                                                                       
 Sigmas   :    1.73019                                                                                                       
 Shift/esd:       4.22                                                                                                       
 Wt. Frac.:    0.48803                                                                                                       
 Sigmas   :   0.225510E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:27 2012 Page  23


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.2983                                                                                                       
 Sigmas   :    2.59242                                                                                                       
 Shift/esd:       4.17                                                                                                       
 Wt. Frac.:    0.27995                                                                                                       
 Sigmas   :   0.191432E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     51.80

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.391929                                                                                                       
 Sigmas   :   0.873264E-01                                                                                                   
 Shift/esd:      -2.49                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.19

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896085  8.896085  8.896085    90.000    90.000    90.000     704.039
 Sigmas   :  0.002935  0.002935  0.002935     0.000     0.000     0.000       0.697
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898209  4.898209  4.898209    90.000    90.000    90.000     117.520
 Sigmas   :  0.000578  0.000578  0.000578     0.000     0.000     0.000       0.042
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740737  4.740737 12.951682    90.000    90.000   120.000     252.086
 Sigmas   :  0.000424  0.000424  0.002145     0.000     0.000     0.000       0.038
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588937  3.588937  5.168157    90.000    90.000    90.000      66.568
 Sigmas   :  0.001519  0.001519  0.003900     0.000     0.000     0.000       0.044
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.13

 CPU times for matrix build     2.45 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 492:      74.36 Time:    2.45 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:27 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  3765  6241.7     0.0462 0.0453 0.0809 0.0683 0.0000 0.0000     0   0.232   0.971
 Powder totals     3765  6241.7     0.0462 0.0453 0.0809 0.0683 0.0000 0.0000     0   0.232

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 493 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.2417E+03 ( 2.8848E+01)
 Reduced CHI**2 =  1.667     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3487
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8776E-04      4.06

 The value of the determinant is  1.1398*10.0**(    -6)

 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   80.000
             Sigmas  :                                       92.584
             Shft/esd:                                         1.73
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    2.99

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    1.504
             Sigmas  :                                        0.699
             Shft/esd:                                         1.56
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    2.43

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       92.584
             Shft/esd:                                         1.73
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    2.99

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    7.888
             Sigmas  :                                        7.628
             Shft/esd:                                         0.29
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 1 :      8.50
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.259
             Sigmas  :                                        0.273
             Shft/esd:                                        -0.31
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:29 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  0.354882   -0.001
             Sigmas  :                            0.000433    0.105
             Shft/esd:                               -0.03    -0.18
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.308045  0.000000  0.250000    0.214
             Sigmas  :        0.000823                        0.052
             Shft/esd:           -0.01                        -0.44
 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 :      0.23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.046
             Sigmas  :                                        0.311
             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    7.614
             Sigmas  :                                        0.728
             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 :      0.17
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.58331E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.54441                                                                                                       
 Sigmas   :   0.965513                                                                                                       
 Shift/esd:      -2.17                                                                                                       
 Wt. Frac.:    0.19075                                                                                                       
 Sigmas   :   0.420498E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.1147                                                                                                       
 Sigmas   :    3.18084                                                                                                       
 Shift/esd:      -2.22                                                                                                       
 Wt. Frac.:    0.48125                                                                                                       
 Sigmas   :   0.655476E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.8518                                                                                                       
 Sigmas   :    4.66087                                                                                                       
 Shift/esd:      -2.24                                                                                                       
 Wt. Frac.:    0.26966                                                                                                       
 Sigmas   :   0.544713E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     14.67

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.614601                                                                                                       
 Sigmas   :   0.635350E-01                                                                                                   
 Shift/esd:       3.50                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     12.28

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895750  8.895750  8.895750    90.000    90.000    90.000     703.960
 Sigmas   :  0.003690  0.003690  0.003690     0.000     0.000     0.000       0.876
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898224  4.898224  4.898224    90.000    90.000    90.000     117.521
 Sigmas   :  0.000534  0.000534  0.000534     0.000     0.000     0.000       0.038
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740699  4.740699 12.951586    90.000    90.000   120.000     252.080
 Sigmas   :  0.000391  0.000391  0.001982     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588921  3.588921  5.168108    90.000    90.000    90.000      66.567
 Sigmas   :  0.001388  0.001388  0.003562     0.000     0.000     0.000       0.040
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.24

 CPU times for matrix build     2.45 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 493:      51.02 Time:    2.45 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:29 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  3765  6224.4     0.0461 0.0457 0.0796 0.0681 0.0000 0.0000     0   0.233   0.971
 Powder totals     3765  6224.4     0.0461 0.0457 0.0796 0.0681 0.0000 0.0000     0   0.233

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 494 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.2244E+03 ( 2.8649E+01)
 Reduced CHI**2 =  1.662     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3547
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1253E-03      3.90

 The value of the determinant is  2.2147*10.0**(    -6)

 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   80.000
             Sigmas  :                                       60.796
             Shft/esd:                                         1.42
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    2.03

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    0.441
             Sigmas  :                                        0.814
             Shft/esd:                                        -1.31
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    1.71

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       60.796
             Shft/esd:                                         1.42
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    2.03

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    5.767
             Sigmas  :                                        6.197
             Shft/esd:                                        -0.34
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 Atomic parameter sum(shift/error)**2 for phase 1 :      5.88
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.341
             Sigmas  :                                        0.266
             Shft/esd:                                         0.31
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:32 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  0.354893    0.018
             Sigmas  :                            0.000434    0.102
             Shft/esd:                                0.02     0.18
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.308065  0.000000  0.250000    0.236
             Sigmas  :        0.000818                        0.047
             Shft/esd:            0.03                         0.47
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.22

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.25
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.165
             Sigmas  :                                        0.309
             Shft/esd:                                         0.38
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.708
             Sigmas  :                                        0.739
             Shft/esd:                                         0.13
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.16
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37572E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.61547                                                                                                       
 Sigmas   :   0.514445                                                                                                       
 Shift/esd:       4.03                                                                                                       
 Wt. Frac.:    0.19466                                                                                                       
 Sigmas   :   0.143617E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.0647                                                                                                       
 Sigmas   :    1.66071                                                                                                       
 Shift/esd:       4.18                                                                                                       
 Wt. Frac.:    0.48781                                                                                                       
 Sigmas   :   0.217644E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:32 2012 Page  29


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.1615                                                                                                       
 Sigmas   :    2.48571                                                                                                       
 Shift/esd:       4.15                                                                                                       
 Wt. Frac.:    0.27996                                                                                                       
 Sigmas   :   0.184479E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     50.92

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.398518                                                                                                       
 Sigmas   :   0.828600E-01                                                                                                   
 Shift/esd:      -2.61                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.80

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895942  8.895942  8.895942    90.000    90.000    90.000     704.005
 Sigmas   :  0.002762  0.002762  0.002762     0.000     0.000     0.000       0.656
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898196  4.898196  4.898196    90.000    90.000    90.000     117.519
 Sigmas   :  0.000534  0.000534  0.000534     0.000     0.000     0.000       0.038
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740718  4.740718 12.951680    90.000    90.000   120.000     252.084
 Sigmas   :  0.000393  0.000393  0.001988     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588956  3.588956  5.168120    90.000    90.000    90.000      66.569
 Sigmas   :  0.001407  0.001407  0.003616     0.000     0.000     0.000       0.041
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.13

 CPU times for matrix build     2.50 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 494:      75.22 Time:    2.50 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:32 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  3765  6020.4     0.0454 0.0447 0.0776 0.0661 0.0000 0.0000     0   0.240   0.971
 Powder totals     3765  6020.4     0.0454 0.0447 0.0776 0.0661 0.0000 0.0000     0   0.240

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 495 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.0204E+03 ( 2.6292E+01)
 Reduced CHI**2 =  1.608     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3484
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8708E-04      4.06

 The value of the determinant is  1.1445*10.0**(    -6)

 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   80.000
             Sigmas  :                                       89.483
             Shft/esd:                                         1.76
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    3.08

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    1.460
             Sigmas  :                                        0.691
             Shft/esd:                                         1.48
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    2.18

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       89.483
             Shft/esd:                                         1.76
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    3.08

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    7.851
             Sigmas  :                                        7.439
             Shft/esd:                                         0.28
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 1 :      8.42
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.262
             Sigmas  :                                        0.265
             Shft/esd:                                        -0.30
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:34 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  0.354880    0.002
             Sigmas  :                            0.000421    0.102
             Shft/esd:                               -0.03    -0.16
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.308052  0.000000  0.250000    0.216
             Sigmas  :        0.000799                        0.050
             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 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.050
             Sigmas  :                                        0.302
             Shft/esd:                                        -0.38
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.622
             Sigmas  :                                        0.707
             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 :      0.16
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.56574E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.65867                                                                                                       
 Sigmas   :   0.936319                                                                                                       
 Shift/esd:      -2.09                                                                                                       
 Wt. Frac.:    0.19097                                                                                                       
 Sigmas   :   0.395395E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.5114                                                                                                       
 Sigmas   :    3.08238                                                                                                       
 Shift/esd:      -2.13                                                                                                       
 Wt. Frac.:    0.48204                                                                                                       
 Sigmas   :   0.615121E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:34 2012 Page  32


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    17.4235                                                                                                       
 Sigmas   :    4.52183                                                                                                       
 Shift/esd:      -2.15                                                                                                       
 Wt. Frac.:    0.27042                                                                                                       
 Sigmas   :   0.512019E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     13.53

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.610263                                                                                                       
 Sigmas   :   0.629657E-01                                                                                                   
 Shift/esd:       3.36                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     11.31

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895685  8.895685  8.895685    90.000    90.000    90.000     703.944
 Sigmas   :  0.003583  0.003583  0.003583     0.000     0.000     0.000       0.851
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898217  4.898217  4.898217    90.000    90.000    90.000     117.521
 Sigmas   :  0.000518  0.000518  0.000518     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740692  4.740692 12.951586    90.000    90.000   120.000     252.079
 Sigmas   :  0.000380  0.000380  0.001925     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588928  3.588928  5.168104    90.000    90.000    90.000      66.567
 Sigmas   :  0.001347  0.001347  0.003458     0.000     0.000     0.000       0.039
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.15

 CPU times for matrix build     2.48 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 495:      47.98 Time:    2.48 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:34 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  3765  5774.1     0.0444 0.0445 0.0727 0.0637 0.0000 0.0000     0   0.251   0.971
 Powder totals     3765  5774.1     0.0444 0.0445 0.0727 0.0637 0.0000 0.0000     0   0.251

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 496 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7741E+03 ( 2.3446E+01)
 Reduced CHI**2 =  1.542     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3540
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1198E-03      3.92

 The value of the determinant is  2.1058*10.0**(    -6)

 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   80.000
             Sigmas  :                                       58.892
             Shft/esd:                                         1.49
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    2.22

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    0.453
             Sigmas  :                                        0.776
             Shft/esd:                                        -1.30
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    1.69

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       58.892
             Shft/esd:                                         1.49
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    2.22

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    5.813
             Sigmas  :                                        5.977
             Shft/esd:                                        -0.34
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 Atomic parameter sum(shift/error)**2 for phase 1 :      6.23
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.339
             Sigmas  :                                        0.251
             Shft/esd:                                         0.31
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:37 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  0.354892    0.018
             Sigmas  :                            0.000408    0.096
             Shft/esd:                                0.03     0.17
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.308068  0.000000  0.250000    0.236
             Sigmas  :        0.000769                        0.045
             Shft/esd:            0.02                         0.46
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.24
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.161
             Sigmas  :                                        0.290
             Shft/esd:                                         0.38
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.708
             Sigmas  :                                        0.694
             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 :      0.16
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37461E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.63184                                                                                                       
 Sigmas   :   0.509745                                                                                                       
 Shift/esd:       3.87                                                                                                       
 Wt. Frac.:    0.19465                                                                                                       
 Sigmas   :   0.141886E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.1228                                                                                                       
 Sigmas   :    1.65037                                                                                                       
 Shift/esd:       4.01                                                                                                       
 Wt. Frac.:    0.48785                                                                                                       
 Sigmas   :   0.215632E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.2493                                                                                                       
 Sigmas   :    2.46446                                                                                                       
 Shift/esd:       3.99                                                                                                       
 Wt. Frac.:    0.28004                                                                                                       
 Sigmas   :   0.182343E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     46.93

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.404810                                                                                                       
 Sigmas   :   0.791761E-01                                                                                                   
 Shift/esd:      -2.59                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.73

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895890  8.895890  8.895890    90.000    90.000    90.000     703.993
 Sigmas   :  0.002665  0.002665  0.002665     0.000     0.000     0.000       0.633
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898195  4.898195  4.898195    90.000    90.000    90.000     117.519
 Sigmas   :  0.000502  0.000502  0.000502     0.000     0.000     0.000       0.036
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740714  4.740714 12.951673    90.000    90.000   120.000     252.083
 Sigmas   :  0.000370  0.000370  0.001868     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588957  3.588957  5.168121    90.000    90.000    90.000      66.569
 Sigmas   :  0.001321  0.001321  0.003395     0.000     0.000     0.000       0.039
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.15

 CPU times for matrix build     2.44 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 496:      71.77 Time:    2.44 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:37 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  3765  5683.7     0.0441 0.0438 0.0724 0.0627 0.0000 0.0000     0   0.255   0.971
 Powder totals     3765  5683.7     0.0441 0.0438 0.0724 0.0627 0.0000 0.0000     0   0.255

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 497 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.6837E+03 ( 2.2402E+01)
 Reduced CHI**2 =  1.518     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3482
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8578E-04      4.07

 The value of the determinant is  1.1336*10.0**(    -6)

 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   80.000
             Sigmas  :                                       85.620
             Shft/esd:                                         1.80
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    3.26

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    1.435
             Sigmas  :                                        0.668
             Shft/esd:                                         1.47
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    2.16

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       85.620
             Shft/esd:                                         1.80
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    3.26

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    7.827
             Sigmas  :                                        7.150
             Shft/esd:                                         0.28
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 1 :      8.76
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.265
             Sigmas  :                                        0.252
             Shft/esd:                                        -0.29
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:39 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  0.354880    0.003
             Sigmas  :                            0.000401    0.097
             Shft/esd:                               -0.03    -0.16
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.308054  0.000000  0.250000    0.218
             Sigmas  :        0.000763                        0.048
             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 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.053
             Sigmas  :                                        0.288
             Shft/esd:                                        -0.38
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.625
             Sigmas  :                                        0.674
             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 :      0.16
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.55901E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.70549                                                                                                       
 Sigmas   :   0.901974                                                                                                       
 Shift/esd:      -2.14                                                                                                       
 Wt. Frac.:    0.19111                                                                                                       
 Sigmas   :   0.376296E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.6660                                                                                                       
 Sigmas   :    2.97072                                                                                                       
 Shift/esd:      -2.17                                                                                                       
 Wt. Frac.:    0.48220                                                                                                       
 Sigmas   :   0.585614E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:39 2012 Page  38


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    17.6574                                                                                                       
 Sigmas   :    4.35805                                                                                                       
 Shift/esd:      -2.20                                                                                                       
 Wt. Frac.:    0.27079                                                                                                       
 Sigmas   :   0.487359E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     14.13

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.608637                                                                                                       
 Sigmas   :   0.614709E-01                                                                                                   
 Shift/esd:       3.32                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     10.99

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895663  8.895663  8.895663    90.000    90.000    90.000     703.939
 Sigmas   :  0.003435  0.003435  0.003435     0.000     0.000     0.000       0.816
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898216  4.898216  4.898216    90.000    90.000    90.000     117.521
 Sigmas   :  0.000494  0.000494  0.000494     0.000     0.000     0.000       0.036
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740691  4.740691 12.951584    90.000    90.000   120.000     252.079
 Sigmas   :  0.000363  0.000363  0.001836     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588929  3.588929  5.168108    90.000    90.000    90.000      66.567
 Sigmas   :  0.001284  0.001284  0.003296     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.14

 CPU times for matrix build     2.45 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 497:      48.88 Time:    2.45 sec
1Sodalite                                                                    Version        Nov 12 15:10:49 2012 Page   1


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

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

 The experiment file is: SOD_40TNS.EXP
 The last history record is :
     HSTRY202 GENLES  Win32  Nov 12 15:10:37 2012 Sdsq= 0.568E+04 S/E=  48.9     
 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 15:10:49 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 15:10:49 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   080.0   1
 O-2     2 O1         24    1    1.0000   0 0.1519   0 0.1505   0 0.4553   0 1.4   2
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   080.0   3
 NA      5 Na1         8  3(111) 1.0000   0 0.1669   0 0.1669   0 0.1669   0 7.8   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 1.3   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 0.3549   6 0.0   7
 O       2 O          18 2(100)  1.0000   0 0.3081   8 0.0000   0 0.2500   0 0.2   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 15:10:49 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 1.1   A
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.6   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   
    8.895663   8.895663   8.895663   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   :   1.26370E-02   C   1.26370E-02   D   1.26370E-02   E  -3.07533E-10   0  -3.07533E-10   0  -3.07533E-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   
    4.898216   4.898216   4.898216   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   :   4.16797E-02   F   4.16797E-02  10   4.16797E-02  11  -1.01431E-09   0  -1.01431E-09   0  -1.01431E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.740691   4.740691  12.951584   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   :   5.93274E-02  12   5.93274E-02  13   5.96148E-03  14   5.93274E-02  15  -7.92708E-10   0  -7.92708E-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   
    3.588929   3.588929   5.168108   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   :   7.76373E-02  16   7.76373E-02  17   3.74401E-02  18  -1.88938E-09   0  -1.31205E-09   0  -1.31205E-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:    3.7055      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:    12.666      1A
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    17.657      1B
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.60864      1C
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:49 2012 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

 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 1.000E+01   0 7.451E+00   0 0.000E+00   0 3.060E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+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.  : 0.13265E+01   0-0.27339E+00   0 0.16758E+00   0-0.21635E+00   0-0.17420E-02   0-0.16854E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92223E-01   0 0.35063E-01   0 0.34571E-01   0-0.11222E-01   0-0.21123E-01   0-0.14343E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20216E-01   0-0.12078E-01   0 0.76360E-02   0 0.16385E-01   0 0.17351E-01   0 0.96420E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn
 Coeff.  :-0.33690E-02   0-0.34800E-02   0-0.64340E-02   0-0.86600E-02   0

 The constraint matrix has     28 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:49 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  3765  5613.6     0.0438 0.0440 0.0701 0.0620 0.0000 0.0000     0   0.258   0.971
 Powder totals     3765  5613.6     0.0438 0.0440 0.0701 0.0620 0.0000 0.0000     0   0.258

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 498 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.6136E+03 ( 2.1591E+01)
 Reduced CHI**2 =  1.499     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3537
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1180E-03      3.93

 The value of the determinant is  2.0689*10.0**(    -6)

 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   80.000
             Sigmas  :                                       58.177
             Shft/esd:                                         1.52
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    2.30

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    0.462
             Sigmas  :                                        0.760
             Shft/esd:                                        -1.28
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    1.64

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       58.177
             Shft/esd:                                         1.52
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    2.30

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    5.841
             Sigmas  :                                        5.889
             Shft/esd:                                        -0.34
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 Atomic parameter sum(shift/error)**2 for phase 1 :      6.35
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.338
             Sigmas  :                                        0.245
             Shft/esd:                                         0.30
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:51 2012 Page  10


 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  0.354892    0.019
             Sigmas  :                            0.000398    0.094
             Shft/esd:                                0.03     0.17
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.308070  0.000000  0.250000    0.237
             Sigmas  :        0.000752                        0.044
             Shft/esd:            0.02                         0.45
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.20

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.23
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.160
             Sigmas  :                                        0.284
             Shft/esd:                                         0.38
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.707
             Sigmas  :                                        0.677
             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 :      0.16
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37473E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.63007                                                                                                       
 Sigmas   :   0.507772                                                                                                       
 Shift/esd:       3.79                                                                                                       
 Wt. Frac.:    0.19465                                                                                                       
 Sigmas   :   0.141383E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.1156                                                                                                       
 Sigmas   :    1.64465                                                                                                       
 Shift/esd:       3.92                                                                                                       
 Wt. Frac.:    0.48783                                                                                                       
 Sigmas   :   0.214965E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:51 2012 Page  11


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.2415                                                                                                       
 Sigmas   :    2.45535                                                                                                       
 Shift/esd:       3.90                                                                                                       
 Wt. Frac.:    0.28005                                                                                                       
 Sigmas   :   0.181726E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     44.98

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.408497                                                                                                       
 Sigmas   :   0.777243E-01                                                                                                   
 Shift/esd:      -2.58                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.63

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895871  8.895871  8.895871    90.000    90.000    90.000     703.988
 Sigmas   :  0.002627  0.002627  0.002627     0.000     0.000     0.000       0.624
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898195  4.898195  4.898195    90.000    90.000    90.000     117.519
 Sigmas   :  0.000491  0.000491  0.000491     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740713  4.740713 12.951668    90.000    90.000   120.000     252.083
 Sigmas   :  0.000361  0.000361  0.001825     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588956  3.588956  5.168125    90.000    90.000    90.000      66.569
 Sigmas   :  0.001290  0.001290  0.003314     0.000     0.000     0.000       0.038
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.15

 CPU times for matrix build     2.47 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 498:      69.77 Time:    2.47 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:51 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  3765  5537.0     0.0435 0.0434 0.0700 0.0611 0.0000 0.0000     0   0.262   0.971
 Powder totals     3765  5537.0     0.0435 0.0434 0.0700 0.0611 0.0000 0.0000     0   0.262

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 499 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.5370E+03 ( 2.0707E+01)
 Reduced CHI**2 =  1.479     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3482
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8543E-04      4.07

 The value of the determinant is  1.1338*10.0**(    -6)

 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   80.000
             Sigmas  :                                       83.765
             Shft/esd:                                         1.83
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    3.34

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    1.416
             Sigmas  :                                        0.658
             Shft/esd:                                         1.45
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    2.10

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       83.765
             Shft/esd:                                         1.83
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    3.34

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    7.791
             Sigmas  :                                        7.013
             Shft/esd:                                         0.28
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 1 :      8.85
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.266
             Sigmas  :                                        0.247
             Shft/esd:                                        -0.29
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.08
 Calculated unit cell formula weight:   828.800, density: 11.711gm/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  0.354880    0.004
             Sigmas  :                            0.000393    0.095
             Shft/esd:                               -0.03    -0.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.308055  0.000000  0.250000    0.219
             Sigmas  :        0.000746                        0.047
             Shft/esd:           -0.02                        -0.39
 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 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.055
             Sigmas  :                                        0.281
             Shft/esd:                                        -0.37
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.627
             Sigmas  :                                        0.659
             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 :      0.15
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.55241E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.75202                                                                                                       
 Sigmas   :   0.884032                                                                                                       
 Shift/esd:      -2.12                                                                                                       
 Wt. Frac.:    0.19123                                                                                                       
 Sigmas   :   0.364403E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.8236                                                                                                       
 Sigmas   :    2.91138                                                                                                       
 Shift/esd:      -2.16                                                                                                       
 Wt. Frac.:    0.48243                                                                                                       
 Sigmas   :   0.566882E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    17.8890                                                                                                       
 Sigmas   :    4.27210                                                                                                       
 Shift/esd:      -2.19                                                                                                       
 Wt. Frac.:    0.27110                                                                                                       
 Sigmas   :   0.471903E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     13.98

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.606693                                                                                                       
 Sigmas   :   0.608227E-01                                                                                                   
 Shift/esd:       3.26                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     10.62

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895660  8.895660  8.895660    90.000    90.000    90.000     703.938
 Sigmas   :  0.003366  0.003366  0.003366     0.000     0.000     0.000       0.799
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898216  4.898216  4.898216    90.000    90.000    90.000     117.521
 Sigmas   :  0.000483  0.000483  0.000483     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740692  4.740692 12.951583    90.000    90.000   120.000     252.079
 Sigmas   :  0.000355  0.000355  0.001796     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588929  3.588929  5.168112    90.000    90.000    90.000      66.567
 Sigmas   :  0.001256  0.001256  0.003224     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.13

 CPU times for matrix build     2.45 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 499:      48.37 Time:    2.45 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:54 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  3765  5467.7     0.0432 0.0436 0.0677 0.0604 0.0000 0.0000     0   0.265   0.971
 Powder totals     3765  5467.7     0.0432 0.0436 0.0677 0.0604 0.0000 0.0000     0   0.265

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 500 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.4677E+03 ( 1.9905E+01)
 Reduced CHI**2 =  1.460     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3536
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1162E-03      3.93

 The value of the determinant is  2.0301*10.0**(    -6)

 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   80.000
             Sigmas  :                                       57.568
             Shft/esd:                                         1.54
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    2.38

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    0.469
             Sigmas  :                                        0.747
             Shft/esd:                                        -1.27
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    1.61

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       57.568
             Shft/esd:                                         1.54
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    2.38

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    5.862
             Sigmas  :                                        5.809
             Shft/esd:                                        -0.33
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 Atomic parameter sum(shift/error)**2 for phase 1 :      6.47
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.337
             Sigmas  :                                        0.240
             Shft/esd:                                         0.30
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:56 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  0.354892    0.019
             Sigmas  :                            0.000390    0.092
             Shft/esd:                                0.03     0.16
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.308070  0.000000  0.250000    0.237
             Sigmas  :        0.000736                        0.043
             Shft/esd:            0.02                         0.44
 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 :      0.22
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.158
             Sigmas  :                                        0.277
             Shft/esd:                                         0.37
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.706
             Sigmas  :                                        0.662
             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 :      0.15
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37454E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.63303                                                                                                       
 Sigmas   :   0.506705                                                                                                       
 Shift/esd:       3.71                                                                                                       
 Wt. Frac.:    0.19465                                                                                                       
 Sigmas   :   0.141013E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.1254                                                                                                       
 Sigmas   :    1.64244                                                                                                       
 Shift/esd:       3.84                                                                                                       
 Wt. Frac.:    0.48783                                                                                                       
 Sigmas   :   0.214566E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.2573                                                                                                       
 Sigmas   :    2.45071                                                                                                       
 Shift/esd:       3.82                                                                                                       
 Wt. Frac.:    0.28006                                                                                                       
 Sigmas   :   0.181284E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     43.12

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.411449                                                                                                       
 Sigmas   :   0.764201E-01                                                                                                   
 Shift/esd:      -2.55                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.53

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895866  8.895866  8.895866    90.000    90.000    90.000     703.987
 Sigmas   :  0.002595  0.002595  0.002595     0.000     0.000     0.000       0.616
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898196  4.898196  4.898196    90.000    90.000    90.000     117.519
 Sigmas   :  0.000480  0.000480  0.000480     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740713  4.740713 12.951664    90.000    90.000   120.000     252.083
 Sigmas   :  0.000353  0.000353  0.001785     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588955  3.588955  5.168127    90.000    90.000    90.000      66.569
 Sigmas   :  0.001261  0.001261  0.003239     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.15

 CPU times for matrix build     2.45 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 500:      67.92 Time:    2.45 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:56 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  3765  5412.1     0.0430 0.0430 0.0679 0.0598 0.0000 0.0000     0   0.268   0.971
 Powder totals     3765  5412.1     0.0430 0.0430 0.0679 0.0598 0.0000 0.0000     0   0.268

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 501 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.4121E+03 ( 1.9262E+01)
 Reduced CHI**2 =  1.445     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3483
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8492E-04      4.07

 The value of the determinant is  1.1305*10.0**(    -6)

 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   80.000
             Sigmas  :                                       82.234
             Shft/esd:                                         1.85
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    3.41

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    1.404
             Sigmas  :                                        0.650
             Shft/esd:                                         1.44
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    2.07

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       82.234
             Shft/esd:                                         1.85
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    3.41

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    7.775
             Sigmas  :                                        6.899
             Shft/esd:                                         0.28
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 1 :      8.96
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.268
             Sigmas  :                                        0.242
             Shft/esd:                                        -0.29
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.08
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:59 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  0.354880    0.005
             Sigmas  :                            0.000385    0.093
             Shft/esd:                               -0.03    -0.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.308055  0.000000  0.250000    0.219
             Sigmas  :        0.000732                        0.046
             Shft/esd:           -0.02                        -0.39
 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 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.057
             Sigmas  :                                        0.276
             Shft/esd:                                        -0.37
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.628
             Sigmas  :                                        0.647
             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 :      0.15
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.54856E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.77978                                                                                                       
 Sigmas   :   0.870260                                                                                                       
 Shift/esd:      -2.13                                                                                                       
 Wt. Frac.:    0.19130                                                                                                       
 Sigmas   :   0.356194E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.9168                                                                                                       
 Sigmas   :    2.86629                                                                                                       
 Shift/esd:      -2.17                                                                                                       
 Wt. Frac.:    0.48255                                                                                                       
 Sigmas   :   0.554086E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:59 2012 Page  20


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.0276                                                                                                       
 Sigmas   :    4.20626                                                                                                       
 Shift/esd:      -2.19                                                                                                       
 Wt. Frac.:    0.27130                                                                                                       
 Sigmas   :   0.461267E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     14.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.605627                                                                                                       
 Sigmas   :   0.602898E-01                                                                                                   
 Shift/esd:       3.22                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     10.37

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895662  8.895662  8.895662    90.000    90.000    90.000     703.939
 Sigmas   :  0.003308  0.003308  0.003308     0.000     0.000     0.000       0.785
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898216  4.898216  4.898216    90.000    90.000    90.000     117.521
 Sigmas   :  0.000474  0.000474  0.000474     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740692  4.740692 12.951583    90.000    90.000   120.000     252.079
 Sigmas   :  0.000348  0.000348  0.001762     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588929  3.588929  5.168115    90.000    90.000    90.000      66.567
 Sigmas   :  0.001232  0.001232  0.003163     0.000     0.000     0.000       0.036
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.12

 CPU times for matrix build     2.48 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 501:      48.32 Time:    2.48 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:10:59 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  3765  5383.5     0.0429 0.0433 0.0663 0.0594 0.0000 0.0000     0   0.270   0.971
 Powder totals     3765  5383.5     0.0429 0.0433 0.0663 0.0594 0.0000 0.0000     0   0.270

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 502 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.3835E+03 ( 1.8933E+01)
 Reduced CHI**2 =  1.438     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3535
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1151E-03      3.94

 The value of the determinant is  2.0074*10.0**(    -6)

 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   80.000
             Sigmas  :                                       57.202
             Shft/esd:                                         1.56
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    2.42

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    0.474
             Sigmas  :                                        0.739
             Shft/esd:                                        -1.26
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    1.58

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       57.202
             Shft/esd:                                         1.56
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    2.42

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    5.876
             Sigmas  :                                        5.763
             Shft/esd:                                        -0.33
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 Atomic parameter sum(shift/error)**2 for phase 1 :      6.54
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.337
             Sigmas  :                                        0.237
             Shft/esd:                                         0.29
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:01 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  0.354892    0.019
             Sigmas  :                            0.000385    0.091
             Shft/esd:                                0.03     0.16
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.308071  0.000000  0.250000    0.238
             Sigmas  :        0.000726                        0.042
             Shft/esd:            0.02                         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 :      0.21
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.158
             Sigmas  :                                        0.274
             Shft/esd:                                         0.37
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.706
             Sigmas  :                                        0.653
             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 :      0.15
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37457E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.63254                                                                                                       
 Sigmas   :   0.506061                                                                                                       
 Shift/esd:       3.66                                                                                                       
 Wt. Frac.:    0.19465                                                                                                       
 Sigmas   :   0.140845E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.1235                                                                                                       
 Sigmas   :    1.64098                                                                                                       
 Shift/esd:       3.78                                                                                                       
 Wt. Frac.:    0.48782                                                                                                       
 Sigmas   :   0.214397E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.2555                                                                                                       
 Sigmas   :    2.44786                                                                                                       
 Shift/esd:       3.77                                                                                                       
 Wt. Frac.:    0.28007                                                                                                       
 Sigmas   :   0.181088E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     41.92

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.413458                                                                                                       
 Sigmas   :   0.756666E-01                                                                                                   
 Shift/esd:      -2.54                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.45

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895865  8.895865  8.895865    90.000    90.000    90.000     703.987
 Sigmas   :  0.002575  0.002575  0.002575     0.000     0.000     0.000       0.611
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898196  4.898196  4.898196    90.000    90.000    90.000     117.519
 Sigmas   :  0.000474  0.000474  0.000474     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740713  4.740713 12.951662    90.000    90.000   120.000     252.083
 Sigmas   :  0.000348  0.000348  0.001762     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588954  3.588954  5.168128    90.000    90.000    90.000      66.569
 Sigmas   :  0.001244  0.001244  0.003196     0.000     0.000     0.000       0.036
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.15

 CPU times for matrix build     2.47 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 502:      66.67 Time:    2.47 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:01 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  3765  5337.4     0.0427 0.0428 0.0667 0.0589 0.0000 0.0000     0   0.272   0.971
 Powder totals     3765  5337.4     0.0427 0.0428 0.0667 0.0589 0.0000 0.0000     0   0.272

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 503 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.3374E+03 ( 1.8399E+01)
 Reduced CHI**2 =  1.425     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3484
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8466E-04      4.07

 The value of the determinant is  1.1297*10.0**(    -6)

 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   80.000
             Sigmas  :                                       81.279
             Shft/esd:                                         1.86
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    3.45

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    1.394
             Sigmas  :                                        0.645
             Shft/esd:                                         1.43
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    2.04

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       81.279
             Shft/esd:                                         1.86
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    3.45

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    7.760
             Sigmas  :                                        6.828
             Shft/esd:                                         0.28
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 1 :      9.01
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.268
             Sigmas  :                                        0.239
             Shft/esd:                                        -0.29
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.08
 Calculated unit cell formula weight:   828.800, density: 11.711gm/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  0.354880    0.005
             Sigmas  :                            0.000381    0.092
             Shft/esd:                               -0.03    -0.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.308056  0.000000  0.250000    0.220
             Sigmas  :        0.000724                        0.045
             Shft/esd:           -0.02                        -0.39
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.058
             Sigmas  :                                        0.273
             Shft/esd:                                        -0.36
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.629
             Sigmas  :                                        0.639
             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 :      0.15
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.54548E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.80222                                                                                                       
 Sigmas   :   0.861311                                                                                                       
 Shift/esd:      -2.13                                                                                                       
 Wt. Frac.:    0.19136                                                                                                       
 Sigmas   :   0.350529E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.9923                                                                                                       
 Sigmas   :    2.83683                                                                                                       
 Shift/esd:      -2.16                                                                                                       
 Wt. Frac.:    0.48265                                                                                                       
 Sigmas   :   0.545211E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.1395                                                                                                       
 Sigmas   :    4.16343                                                                                                       
 Shift/esd:      -2.19                                                                                                       
 Wt. Frac.:    0.27145                                                                                                       
 Sigmas   :   0.453914E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     13.98

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.604718                                                                                                       
 Sigmas   :   0.599721E-01                                                                                                   
 Shift/esd:       3.19                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     10.17

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895666  8.895666  8.895666    90.000    90.000    90.000     703.940
 Sigmas   :  0.003272  0.003272  0.003272     0.000     0.000     0.000       0.777
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898216  4.898216  4.898216    90.000    90.000    90.000     117.521
 Sigmas   :  0.000468  0.000468  0.000468     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740693  4.740693 12.951583    90.000    90.000   120.000     252.079
 Sigmas   :  0.000344  0.000344  0.001742     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588929  3.588929  5.168116    90.000    90.000    90.000      66.567
 Sigmas   :  0.001217  0.001217  0.003125     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.12

 CPU times for matrix build     2.50 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 503:      48.07 Time:    2.50 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:04 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  3765  5318.7     0.0426 0.0431 0.0652 0.0587 0.0000 0.0000     0   0.273   0.971
 Powder totals     3765  5318.7     0.0426 0.0431 0.0652 0.0587 0.0000 0.0000     0   0.273

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 504 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.3187E+03 ( 1.8183E+01)
 Reduced CHI**2 =  1.420     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3534
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1141E-03      3.94

 The value of the determinant is  1.9879*10.0**(    -6)

 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   80.000
             Sigmas  :                                       56.927
             Shft/esd:                                         1.57
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    2.46

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    0.477
             Sigmas  :                                        0.733
             Shft/esd:                                        -1.25
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    1.57

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       56.927
             Shft/esd:                                         1.57
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    2.46

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    5.883
             Sigmas  :                                        5.728
             Shft/esd:                                        -0.33
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 Atomic parameter sum(shift/error)**2 for phase 1 :      6.59
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.337
             Sigmas  :                                        0.234
             Shft/esd:                                         0.29
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.09
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:06 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  0.354892    0.019
             Sigmas  :                            0.000381    0.090
             Shft/esd:                                0.03     0.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.308071  0.000000  0.250000    0.238
             Sigmas  :        0.000719                        0.042
             Shft/esd:            0.02                         0.43
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.18

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.21
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.157
             Sigmas  :                                        0.271
             Shft/esd:                                         0.36
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.705
             Sigmas  :                                        0.646
             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 :      0.15
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37448E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.63390                                                                                                       
 Sigmas   :   0.505831                                                                                                       
 Shift/esd:       3.62                                                                                                       
 Wt. Frac.:    0.19466                                                                                                       
 Sigmas   :   0.140749E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.1279                                                                                                       
 Sigmas   :    1.64081                                                                                                       
 Shift/esd:       3.74                                                                                                       
 Wt. Frac.:    0.48782                                                                                                       
 Sigmas   :   0.214325E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:06 2012 Page  29


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.2625                                                                                                       
 Sigmas   :    2.44696                                                                                                       
 Shift/esd:       3.73                                                                                                       
 Wt. Frac.:    0.28008                                                                                                       
 Sigmas   :   0.180977E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     41.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.414801                                                                                                       
 Sigmas   :   0.751055E-01                                                                                                   
 Shift/esd:      -2.53                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.39

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895866  8.895866  8.895866    90.000    90.000    90.000     703.987
 Sigmas   :  0.002560  0.002560  0.002560     0.000     0.000     0.000       0.608
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898197  4.898197  4.898197    90.000    90.000    90.000     117.519
 Sigmas   :  0.000469  0.000469  0.000469     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740713  4.740713 12.951661    90.000    90.000   120.000     252.083
 Sigmas   :  0.000345  0.000345  0.001744     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588954  3.588954  5.168130    90.000    90.000    90.000      66.569
 Sigmas   :  0.001231  0.001231  0.003162     0.000     0.000     0.000       0.036
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.15

 CPU times for matrix build     2.45 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 504:      65.73 Time:    2.45 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:06 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  3765  5284.2     0.0425 0.0427 0.0658 0.0583 0.0000 0.0000     0   0.274   0.971
 Powder totals     3765  5284.2     0.0425 0.0427 0.0658 0.0583 0.0000 0.0000     0   0.274

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 505 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.2842E+03 ( 1.7786E+01)
 Reduced CHI**2 =  1.411     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3484
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8455E-04      4.07

 The value of the determinant is  1.1298*10.0**(    -6)

 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   80.000
             Sigmas  :                                       80.619
             Shft/esd:                                         1.87
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    3.48

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    1.387
             Sigmas  :                                        0.641
             Shft/esd:                                         1.42
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    2.01

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       80.619
             Shft/esd:                                         1.87
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    3.48

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    7.740
             Sigmas  :                                        6.777
             Shft/esd:                                         0.27
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 1 :      9.05
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.269
             Sigmas  :                                        0.237
             Shft/esd:                                        -0.29
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.08
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:09 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  0.354880    0.006
             Sigmas  :                            0.000378    0.091
             Shft/esd:                               -0.03    -0.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.308056  0.000000  0.250000    0.220
             Sigmas  :        0.000718                        0.045
             Shft/esd:           -0.02                        -0.39
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.059
             Sigmas  :                                        0.270
             Shft/esd:                                        -0.36
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.630
             Sigmas  :                                        0.634
             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 :      0.15
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.54307E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.82001                                                                                                       
 Sigmas   :   0.854786                                                                                                       
 Shift/esd:      -2.12                                                                                                       
 Wt. Frac.:    0.19140                                                                                                       
 Sigmas   :   0.346316E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.0522                                                                                                       
 Sigmas   :    2.81529                                                                                                       
 Shift/esd:      -2.16                                                                                                       
 Wt. Frac.:    0.48273                                                                                                       
 Sigmas   :   0.538592E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:09 2012 Page  32


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.2276                                                                                                       
 Sigmas   :    4.13218                                                                                                       
 Shift/esd:      -2.19                                                                                                       
 Wt. Frac.:    0.27156                                                                                                       
 Sigmas   :   0.448446E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     13.94

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.603843                                                                                                       
 Sigmas   :   0.596994E-01                                                                                                   
 Shift/esd:       3.17                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     10.03

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895670  8.895670  8.895670    90.000    90.000    90.000     703.940
 Sigmas   :  0.003247  0.003247  0.003247     0.000     0.000     0.000       0.771
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898216  4.898216  4.898216    90.000    90.000    90.000     117.521
 Sigmas   :  0.000464  0.000464  0.000464     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740693  4.740693 12.951583    90.000    90.000   120.000     252.079
 Sigmas   :  0.000341  0.000341  0.001727     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588928  3.588928  5.168118    90.000    90.000    90.000      66.567
 Sigmas   :  0.001207  0.001207  0.003098     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.12

 CPU times for matrix build     2.45 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 505:      47.90 Time:    2.45 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:09 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  3765  5272.4     0.0425 0.0430 0.0644 0.0582 0.0000 0.0000     0   0.275   0.971
 Powder totals     3765  5272.4     0.0425 0.0430 0.0644 0.0582 0.0000 0.0000     0   0.275

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 506 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.2724E+03 ( 1.7649E+01)
 Reduced CHI**2 =  1.408     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3534
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1134E-03      3.95

 The value of the determinant is  1.9727*10.0**(    -6)

 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   80.000
             Sigmas  :                                       56.750
             Shft/esd:                                         1.58
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    2.49

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    0.479
             Sigmas  :                                        0.729
             Shft/esd:                                        -1.25
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    1.55

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       56.750
             Shft/esd:                                         1.58
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    2.49

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    5.885
             Sigmas  :                                        5.701
             Shft/esd:                                        -0.33
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 Atomic parameter sum(shift/error)**2 for phase 1 :      6.63
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.337
             Sigmas  :                                        0.233
             Shft/esd:                                         0.29
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.08
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:11 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  0.354892    0.019
             Sigmas  :                            0.000378    0.090
             Shft/esd:                                0.03     0.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.308071  0.000000  0.250000    0.238
             Sigmas  :        0.000714                        0.042
             Shft/esd:            0.02                         0.42
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.18

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.20
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.157
             Sigmas  :                                        0.269
             Shft/esd:                                         0.36
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.705
             Sigmas  :                                        0.641
             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 :      0.15
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37433E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.63627                                                                                                       
 Sigmas   :   0.505940                                                                                                       
 Shift/esd:       3.59                                                                                                       
 Wt. Frac.:    0.19466                                                                                                       
 Sigmas   :   0.140722E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.1358                                                                                                       
 Sigmas   :    1.64163                                                                                                       
 Shift/esd:       3.71                                                                                                       
 Wt. Frac.:    0.48783                                                                                                       
 Sigmas   :   0.214343E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:11 2012 Page  35


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.2740                                                                                                       
 Sigmas   :    2.44756                                                                                                       
 Shift/esd:       3.70                                                                                                       
 Wt. Frac.:    0.28008                                                                                                       
 Sigmas   :   0.180947E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     40.28

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.415719                                                                                                       
 Sigmas   :   0.746892E-01                                                                                                   
 Shift/esd:      -2.52                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.34

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895869  8.895869  8.895869    90.000    90.000    90.000     703.988
 Sigmas   :  0.002550  0.002550  0.002550     0.000     0.000     0.000       0.605
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898197  4.898197  4.898197    90.000    90.000    90.000     117.519
 Sigmas   :  0.000465  0.000465  0.000465     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740714  4.740714 12.951660    90.000    90.000   120.000     252.083
 Sigmas   :  0.000342  0.000342  0.001731     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588953  3.588953  5.168131    90.000    90.000    90.000      66.569
 Sigmas   :  0.001222  0.001222  0.003138     0.000     0.000     0.000       0.036
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.15

 CPU times for matrix build     2.44 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 506:      65.00 Time:    2.44 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:11 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  3765  5244.8     0.0423 0.0425 0.0652 0.0579 0.0000 0.0000     0   0.277   0.971
 Powder totals     3765  5244.8     0.0423 0.0425 0.0652 0.0579 0.0000 0.0000     0   0.277

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 507 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.2448E+03 ( 1.7330E+01)
 Reduced CHI**2 =  1.400     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3485
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8430E-04      4.07

 The value of the determinant is  1.1273*10.0**(    -6)

 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   80.000
             Sigmas  :                                       80.144
             Shft/esd:                                         1.87
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    3.50

 O-2   (  2) Values  : 1.000  0.151937  0.150489  0.455306    1.384
             Sigmas  :                                        0.638
             Shft/esd:                                         1.42
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    2.01

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   80.000
             Sigmas  :                                       80.144
             Shft/esd:                                         1.87
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    3.50

 NA    (  5) Values  : 1.000  0.166929  0.166929  0.166929    7.736
             Sigmas  :                                        6.740
             Shft/esd:                                         0.27
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 1 :      9.09
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.269
             Sigmas  :                                        0.236
             Shft/esd:                                        -0.29
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.08
 Calculated unit cell formula weight:   828.800, density: 11.711gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:14 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  0.354880    0.006
             Sigmas  :                            0.000375    0.091
             Shft/esd:                               -0.03    -0.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.308056  0.000000  0.250000    0.220
             Sigmas  :        0.000713                        0.044
             Shft/esd:           -0.02                        -0.39
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.059
             Sigmas  :                                        0.269
             Shft/esd:                                        -0.36
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.630
             Sigmas  :                                        0.630
             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 :      0.14
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.54227E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.82593                                                                                                       
 Sigmas   :   0.850916                                                                                                       
 Shift/esd:      -2.13                                                                                                       
 Wt. Frac.:    0.19142                                                                                                       
 Sigmas   :   0.344236E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.0719                                                                                                       
 Sigmas   :    2.80274                                                                                                       
 Shift/esd:      -2.16                                                                                                       
 Wt. Frac.:    0.48275                                                                                                       
 Sigmas   :   0.535386E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:11:14 2012 Page  38


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.2576                                                                                                       
 Sigmas   :    4.11358                                                                                                       
 Shift/esd:      -2.19                                                                                                       
 Wt. Frac.:    0.27161                                                                                                       
 Sigmas   :   0.445743E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     14.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.603645                                                                                                       
 Sigmas   :   0.595426E-01                                                                                                   
 Shift/esd:       3.16                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      9.96

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895673  8.895673  8.895673    90.000    90.000    90.000     703.941
 Sigmas   :  0.003229  0.003229  0.003229     0.000     0.000     0.000       0.766
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898216  4.898216  4.898216    90.000    90.000    90.000     117.521
 Sigmas   :  0.000461  0.000461  0.000461     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740693  4.740693 12.951583    90.000    90.000   120.000     252.079
 Sigmas   :  0.000339  0.000339  0.001716     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588928  3.588928  5.168118    90.000    90.000    90.000      66.567
 Sigmas   :  0.001199  0.001199  0.003079     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.12

 CPU times for matrix build     2.47 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 507:      47.98 Time:    2.48 sec

----------------------------------------------
     Archiving SOD_40TNS.EXP as SOD_40TNS.O0C
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 15:20:03 2012 Page   1


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

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

 The experiment file is: SOD_40TNS.EXP
 The last history record is :
     HSTRY204 EXPGUI 1175 1177 (2 changes) -- 11/12/12 15:19:59                  
 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 15:20:03 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   080.0   0
 O-2     2 O1         24    1    1.0000   0 0.1519   1 0.1505   2 0.4553   3 1.4   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   080.0   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1669   4 0.1669   5 0.1669   6 7.7   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 1.3   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 0.3549   8 0.0   9
 O       2 O          18 2(100)  1.0000   0 0.3081   A 0.0000   0 0.2500   0 0.2   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 1.1   C
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.6   D
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.895673   8.895673   8.895673   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   :   1.26370E-02   E   1.26370E-02   F   1.26370E-02  10  -3.07532E-10   0  -3.07532E-10   0  -3.07532E-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   
    4.898216   4.898216   4.898216   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   :   4.16797E-02  11   4.16797E-02  12   4.16797E-02  13  -1.01431E-09   0  -1.01431E-09   0  -1.01431E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.740693   4.740693  12.951583   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   :   5.93274E-02  14   5.93274E-02  15   5.96148E-03  16   5.93274E-02  17  -7.92708E-10   0  -7.92708E-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   
    3.588928   3.588928   5.168118   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   :   7.76373E-02  18   7.76373E-02  19   3.74399E-02  1A  -1.88938E-09   0  -1.31205E-09   0  -1.31205E-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:    3.8259      1B
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    13.072      1C
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    18.258      1D
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.60364      1E
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

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

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

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

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

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

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 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 1.000E+01   0 7.451E+00   0 0.000E+00   0 3.060E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+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.  : 0.13265E+01   0-0.27339E+00   0 0.16758E+00   0-0.21635E+00   0-0.17420E-02   0-0.16854E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92223E-01   0 0.35063E-01   0 0.34571E-01   0-0.11222E-01   0-0.21123E-01   0-0.14343E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20216E-01   0-0.12078E-01   0 0.76360E-02   0 0.16385E-01   0 0.17351E-01   0 0.96420E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn
 Coeff.  :-0.33690E-02   0-0.34800E-02   0-0.64340E-02   0-0.86600E-02   0

 The constraint matrix has     30 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  3765  5255.4     0.0424 0.0430 0.0642 0.0580 0.0000 0.0000     0   0.276   0.971
 Powder totals     3765  5255.4     0.0424 0.0430 0.0642 0.0580 0.0000 0.0000     0   0.276

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 508 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.2554E+03 ( 1.7467E+01)
 Reduced CHI**2 =  1.404     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3534
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2633E-03      3.58

 The value of the determinant is  3.1257*10.0**(    -7)

 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  0.133821  0.157147  0.455374    1.384
             Sigmas  :        0.035580  0.036305  0.005971         
             Shft/esd:           -0.51      0.18      0.01         
 O1       moved  0.17A     sum(shift/e.s.d)**2 :    0.29

 NA    (  5) Values  : 1.000  0.170638  0.170638  0.170638    7.736
             Sigmas  :        0.011845  0.011845  0.011845         
             Shft/esd:            0.31      0.31      0.31         
 Na1      moved  0.06A     sum(shift/e.s.d)**2 :    0.29

 Maximum atom shift:   0.17
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.59
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.239
             Sigmas  :                                        0.229
             Shft/esd:                                        -0.13
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.711gm/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  0.354901    0.027
             Sigmas  :                            0.000381    0.090
             Shft/esd:                                0.06     0.24
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:06 2012 Page  10

 O     (  2) Values  : 1.000  0.307977  0.000000  0.250000    0.227
             Sigmas  :        0.000722                        0.041
             Shft/esd:           -0.11                         0.17
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.10
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.103
             Sigmas  :                                        0.264
             Shft/esd:                                         0.16
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.637
             Sigmas  :                                        0.639
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.03
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44795E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.63299                                                                                                       
 Sigmas   :   0.354396                                                                                                       
 Shift/esd:       2.28                                                                                                       
 Wt. Frac.:    0.19148                                                                                                       
 Sigmas   :   0.118424E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    15.9588                                                                                                       
 Sigmas   :    1.10142                                                                                                       
 Shift/esd:       2.62                                                                                                       
 Wt. Frac.:    0.48685                                                                                                       
 Sigmas   :   0.172422E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.5308                                                                                                       
 Sigmas   :    1.68029                                                                                                       
 Shift/esd:       2.54                                                                                                       
 Wt. Frac.:    0.27688                                                                                                       
 Sigmas   :   0.149317E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     18.52

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.562699                                                                                                       
 Sigmas   :   0.491512E-01                                                                                                   
 Shift/esd:      -0.83                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.69
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 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896069  8.896069  8.896069    90.000    90.000    90.000     704.035
 Sigmas   :  0.002541  0.002541  0.002541     0.000     0.000     0.000       0.603
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898285  4.898285  4.898285    90.000    90.000    90.000     117.526
 Sigmas   :  0.000466  0.000466  0.000466     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740736  4.740736 12.951602    90.000    90.000   120.000     252.084
 Sigmas   :  0.000339  0.000339  0.001725     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588964  3.588964  5.167972    90.000    90.000    90.000      66.567
 Sigmas   :  0.001228  0.001228  0.003161     0.000     0.000     0.000       0.036
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.76

 CPU times for matrix build     2.56 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 508:      21.61 Time:    2.56 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:06 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  3765  4194.4     0.0379 0.0399 0.0512 0.0489 0.0000 0.0000     0   0.350   0.971
 Powder totals     3765  4194.4     0.0379 0.0399 0.0512 0.0489 0.0000 0.0000     0   0.350

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 509 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1944E+03 ( 5.2048E+00)
 Reduced CHI**2 =  1.120     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3768
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1601E-03      3.80

 The value of the determinant is  1.9843*10.0**(    -6)

 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  0.145778  0.158393  0.454107    1.384
             Sigmas  :        0.005915  0.006000  0.005242         
             Shft/esd:            2.02      0.21     -0.24         
 O1       moved  0.11A     sum(shift/e.s.d)**2 :    4.19

 NA    (  5) Values  : 1.000  0.176802  0.176802  0.176802    7.736
             Sigmas  :        0.011302  0.011302  0.011302         
             Shft/esd:            0.55      0.55      0.55         
 Na1      moved  0.09A     sum(shift/e.s.d)**2 :    0.89

 Maximum atom shift:   0.11
 Atomic parameter sum(shift/error)**2 for phase 1 :      5.08
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.269
             Sigmas  :                                        0.178
             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: 11.710gm/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  0.354935    0.020
             Sigmas  :                            0.000301    0.072
             Shft/esd:                                0.11    -0.10
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:08 2012 Page  13

 O     (  2) Values  : 1.000  0.307959  0.000000  0.250000    0.234
             Sigmas  :        0.000566                        0.032
             Shft/esd:           -0.03                         0.20
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.06
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.077
             Sigmas  :                                        0.209
             Shft/esd:                                        -0.12
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.649
             Sigmas  :                                        0.500
             Shft/esd:                                         0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.38878E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.38681                                                                                                       
 Sigmas   :   0.427854                                                                                                       
 Shift/esd:       1.76                                                                                                       
 Wt. Frac.:    0.19322                                                                                                       
 Sigmas   :   0.123816E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.4392                                                                                                       
 Sigmas   :    1.39325                                                                                                       
 Shift/esd:       1.78                                                                                                       
 Wt. Frac.:    0.48821                                                                                                       
 Sigmas   :   0.188793E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    26.2242                                                                                                       
 Sigmas   :    2.08065                                                                                                       
 Shift/esd:       1.78                                                                                                       
 Wt. Frac.:    0.27969                                                                                                       
 Sigmas   :   0.159844E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      9.42

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.482982                                                                                                       
 Sigmas   :   0.479514E-01                                                                                                   
 Shift/esd:      -1.66                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.76
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:08 2012 Page  14


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895811  8.895811  8.895811    90.000    90.000    90.000     703.974
 Sigmas   :  0.002697  0.002697  0.002697     0.000     0.000     0.000       0.640
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898230  4.898230  4.898230    90.000    90.000    90.000     117.522
 Sigmas   :  0.000368  0.000368  0.000368     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740747  4.740747 12.951583    90.000    90.000   120.000     252.085
 Sigmas   :  0.000266  0.000266  0.001356     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588745  3.588745  5.168687    90.000    90.000    90.000      66.568
 Sigmas   :  0.000963  0.000963  0.002490     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.14

 CPU times for matrix build     2.45 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 509:      31.24 Time:    2.45 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:08 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  3765  4211.4     0.0379 0.0399 0.0508 0.0489 0.0000 0.0000     0   0.348   0.971
 Powder totals     3765  4211.4     0.0379 0.0399 0.0508 0.0489 0.0000 0.0000     0   0.348

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 510 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2114E+03 ( 5.4015E+00)
 Reduced CHI**2 =  1.125     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3697
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1421E-03      3.85

 The value of the determinant is  2.3916*10.0**(    -6)

 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  0.139890  0.143977  0.458445    1.384
             Sigmas  :        0.008826  0.008117  0.006064         
             Shft/esd:           -0.67     -1.78      0.72         
 O1       moved  0.14A     sum(shift/e.s.d)**2 :    4.11

 NA    (  5) Values  : 1.000  0.164329  0.164329  0.164329    7.736
             Sigmas  :        0.014714  0.014714  0.014714         
             Shft/esd:           -0.85     -0.85     -0.85         
 Na1      moved  0.19A     sum(shift/e.s.d)**2 :    2.16

 Maximum atom shift:   0.19
 Atomic parameter sum(shift/error)**2 for phase 1 :      6.27
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.238
             Sigmas  :                                        0.182
             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: 11.711gm/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  0.354942    0.024
             Sigmas  :                            0.000304    0.072
             Shft/esd:                                0.03     0.06
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:11 2012 Page  16

 O     (  2) Values  : 1.000  0.307986  0.000000  0.250000    0.235
             Sigmas  :        0.000574                        0.033
             Shft/esd:            0.05                         0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.098
             Sigmas  :                                        0.208
             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    7.653
             Sigmas  :                                        0.501
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44233E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.67479                                                                                                       
 Sigmas   :   0.534660                                                                                                       
 Shift/esd:      -1.33                                                                                                       
 Wt. Frac.:    0.19078                                                                                                       
 Sigmas   :   0.176569E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1992                                                                                                       
 Sigmas   :    1.74946                                                                                                       
 Shift/esd:      -1.28                                                                                                       
 Wt. Frac.:    0.48797                                                                                                       
 Sigmas   :   0.269837E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.8285                                                                                                       
 Sigmas   :    2.57053                                                                                                       
 Shift/esd:      -1.32                                                                                                       
 Wt. Frac.:    0.27701                                                                                                       
 Sigmas   :   0.225516E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      5.16

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.552169                                                                                                       
 Sigmas   :   0.447426E-01                                                                                                   
 Shift/esd:       1.55                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.39
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:11 2012 Page  17


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896209  8.896209  8.896209    90.000    90.000    90.000     704.068
 Sigmas   :  0.002892  0.002892  0.002892     0.000     0.000     0.000       0.687
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898295  4.898295  4.898295    90.000    90.000    90.000     117.526
 Sigmas   :  0.000369  0.000369  0.000369     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740761  4.740761 12.951644    90.000    90.000   120.000     252.088
 Sigmas   :  0.000270  0.000270  0.001375     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588852  3.588852  5.168243    90.000    90.000    90.000      66.566
 Sigmas   :  0.000956  0.000956  0.002450     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.86

 CPU times for matrix build     2.48 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 510:      27.46 Time:    2.48 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:11 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  3765  4195.9     0.0379 0.0399 0.0507 0.0488 0.0000 0.0000     0   0.350   0.971
 Powder totals     3765  4195.9     0.0379 0.0399 0.0507 0.0488 0.0000 0.0000     0   0.350

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 511 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1959E+03 ( 5.2219E+00)
 Reduced CHI**2 =  1.121     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3689
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1538E-03      3.81

 The value of the determinant is  7.2716*10.0**(    -7)

 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  0.165077  0.133217  0.453839    1.384
             Sigmas  :        0.015159  0.015424  0.004751         
             Shft/esd:            1.66     -0.70     -0.97         
 O1       moved  0.25A     sum(shift/e.s.d)**2 :    4.19

 NA    (  5) Values  : 1.000  0.177742  0.177742  0.177742    7.736
             Sigmas  :        0.010204  0.010204  0.010204         
             Shft/esd:            1.31      1.31      1.31         
 Na1      moved  0.21A     sum(shift/e.s.d)**2 :    5.18

 Maximum atom shift:   0.25
 Atomic parameter sum(shift/error)**2 for phase 1 :      9.37
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.268
             Sigmas  :                                        0.179
             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: 11.710gm/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  0.354986    0.027
             Sigmas  :                            0.000302    0.072
             Shft/esd:                                0.15     0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

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 O     (  2) Values  : 1.000  0.307852  0.000000  0.250000    0.236
             Sigmas  :        0.000573                        0.033
             Shft/esd:           -0.23                         0.02
 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 :      0.08
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.081
             Sigmas  :                                        0.209
             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    7.712
             Sigmas  :                                        0.506
             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:  6.148gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37248E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.61440                                                                                                       
 Sigmas   :   0.437601                                                                                                       
 Shift/esd:       2.15                                                                                                       
 Wt. Frac.:    0.19294                                                                                                       
 Sigmas   :   0.121369E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.2601                                                                                                       
 Sigmas   :    1.44176                                                                                                       
 Shift/esd:       2.12                                                                                                       
 Wt. Frac.:    0.48856                                                                                                       
 Sigmas   :   0.187045E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.5233                                                                                                       
 Sigmas   :    2.14396                                                                                                       
 Shift/esd:       2.19                                                                                                       
 Wt. Frac.:    0.28124                                                                                                       
 Sigmas   :   0.157464E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     13.91

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.458575                                                                                                       
 Sigmas   :   0.479368E-01                                                                                                   
 Shift/esd:      -1.95                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      3.81
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 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896538  8.896538  8.896538    90.000    90.000    90.000     704.147
 Sigmas   :  0.002590  0.002590  0.002590     0.000     0.000     0.000       0.615
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898219  4.898219  4.898219    90.000    90.000    90.000     117.521
 Sigmas   :  0.000372  0.000372  0.000372     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740770  4.740770 12.951644    90.000    90.000   120.000     252.089
 Sigmas   :  0.000268  0.000268  0.001364     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588536  3.588536  5.169018    90.000    90.000    90.000      66.564
 Sigmas   :  0.000973  0.000973  0.002501     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.95

 CPU times for matrix build     3.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 511:      42.94 Time:    3.03 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:15 2012 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3765  4286.9     0.0383 0.0399 0.0517 0.0494 0.0000 0.0000     0   0.341   0.971
 Powder totals     3765  4286.9     0.0383 0.0399 0.0517 0.0494 0.0000 0.0000     0   0.341

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 512 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2869E+03 ( 6.2734E+00)
 Reduced CHI**2 =  1.145     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3625
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1221E-03      3.91

 The value of the determinant is  1.0295*10.0**(    -6)

 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  0.163272  0.144509  0.455990    1.384
             Sigmas  :        0.008314  0.008365  0.007079         
             Shft/esd:           -0.22      1.35      0.30         
 O1       moved  0.10A     sum(shift/e.s.d)**2 :    1.96

 NA    (  5) Values  : 1.000  0.173348  0.173348  0.173348    7.736
             Sigmas  :        0.016260  0.016260  0.016260         
             Shft/esd:           -0.27     -0.27     -0.27         
 Na1      moved  0.07A     sum(shift/e.s.d)**2 :    0.22

 Maximum atom shift:   0.10
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.18
 Calculated unit cell formula weight:   898.304, density:  2.118gm/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    1.277
             Sigmas  :                                        0.185
             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: 11.711gm/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  0.354937    0.022
             Sigmas  :                            0.000309    0.074
             Shft/esd:                               -0.16    -0.07
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:18 2012 Page  22

 O     (  2) Values  : 1.000  0.307967  0.000000  0.250000    0.236
             Sigmas  :        0.000582                        0.033
             Shft/esd:            0.20                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.07
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.070
             Sigmas  :                                        0.212
             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    7.665
             Sigmas  :                                        0.509
             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:  6.148gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.40422E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.18110                                                                                                       
 Sigmas   :   0.609644                                                                                                       
 Shift/esd:      -0.71                                                                                                       
 Wt. Frac.:    0.19323                                                                                                       
 Sigmas   :   0.183432E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    17.7230                                                                                                       
 Sigmas   :    2.00010                                                                                                       
 Shift/esd:      -0.77                                                                                                       
 Wt. Frac.:    0.48789                                                                                                       
 Sigmas   :   0.281969E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    25.1112                                                                                                       
 Sigmas   :    2.95696                                                                                                       
 Shift/esd:      -0.82                                                                                                       
 Wt. Frac.:    0.27846                                                                                                       
 Sigmas   :   0.236594E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.76

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.508388                                                                                                       
 Sigmas   :   0.466811E-01                                                                                                   
 Shift/esd:       1.07                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.14
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:18 2012 Page  23


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895509  8.895509  8.895509    90.000    90.000    90.000     703.902
 Sigmas   :  0.003417  0.003417  0.003417     0.000     0.000     0.000       0.811
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898227  4.898227  4.898227    90.000    90.000    90.000     117.521
 Sigmas   :  0.000378  0.000378  0.000378     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740753  4.740753 12.951641    90.000    90.000   120.000     252.087
 Sigmas   :  0.000275  0.000275  0.001398     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588656  3.588656  5.168879    90.000    90.000    90.000      66.567
 Sigmas   :  0.000971  0.000971  0.002492     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.28

 CPU times for matrix build     2.44 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 512:      11.83 Time:    2.44 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:18 2012 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3765  4188.3     0.0378 0.0398 0.0515 0.0490 0.0000 0.0000     0   0.350   0.971
 Powder totals     3765  4188.3     0.0378 0.0398 0.0515 0.0490 0.0000 0.0000     0   0.350

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 513 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1883E+03 ( 5.1339E+00)
 Reduced CHI**2 =  1.119     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3733
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1552E-03      3.81

 The value of the determinant is  1.9432*10.0**(    -6)

 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  0.150837  0.138265  0.458261    1.384
             Sigmas  :        0.006893  0.007353  0.006288         
             Shft/esd:           -1.80     -0.85      0.36         
 O1       moved  0.13A     sum(shift/e.s.d)**2 :    4.11

 NA    (  5) Values  : 1.000  0.166637  0.166637  0.166637    7.736
             Sigmas  :        0.013976  0.013976  0.013976         
             Shft/esd:           -0.48     -0.48     -0.48         
 Na1      moved  0.10A     sum(shift/e.s.d)**2 :    0.69

 Maximum atom shift:   0.13
 Atomic parameter sum(shift/error)**2 for phase 1 :      4.80
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.245
             Sigmas  :                                        0.180
             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: 11.711gm/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  0.354926    0.024
             Sigmas  :                            0.000300    0.071
             Shft/esd:                               -0.04     0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:20 2012 Page  25

 O     (  2) Values  : 1.000  0.308037  0.000000  0.250000    0.236
             Sigmas  :        0.000567                        0.033
             Shft/esd:            0.12                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.094
             Sigmas  :                                        0.206
             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    7.653
             Sigmas  :                                        0.496
             Shft/esd:                                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44297E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.67155                                                                                                       
 Sigmas   :   0.485898                                                                                                       
 Shift/esd:      -1.05                                                                                                       
 Wt. Frac.:    0.19092                                                                                                       
 Sigmas   :   0.160669E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1561                                                                                                       
 Sigmas   :    1.58076                                                                                                       
 Shift/esd:      -0.99                                                                                                       
 Wt. Frac.:    0.48738                                                                                                       
 Sigmas   :   0.244450E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.8272                                                                                                       
 Sigmas   :    2.32637                                                                                                       
 Shift/esd:      -0.98                                                                                                       
 Wt. Frac.:    0.27740                                                                                                       
 Sigmas   :   0.204281E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.05

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.558104                                                                                                       
 Sigmas   :   0.442219E-01                                                                                                   
 Shift/esd:       1.12                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.26
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:20 2012 Page  26


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895912  8.895912  8.895912    90.000    90.000    90.000     703.998
 Sigmas   :  0.002780  0.002780  0.002780     0.000     0.000     0.000       0.660
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898283  4.898283  4.898283    90.000    90.000    90.000     117.525
 Sigmas   :  0.000364  0.000364  0.000364     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740772  4.740772 12.951637    90.000    90.000   120.000     252.089
 Sigmas   :  0.000266  0.000266  0.001356     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588821  3.588821  5.168398    90.000    90.000    90.000      66.567
 Sigmas   :  0.000945  0.000945  0.002418     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.00

 CPU times for matrix build     2.42 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 513:      22.39 Time:    2.42 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:20 2012 Page  27


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3765  4178.7     0.0378 0.0398 0.0514 0.0488 0.0000 0.0000     0   0.351   0.971
 Powder totals     3765  4178.7     0.0378 0.0398 0.0514 0.0488 0.0000 0.0000     0   0.351

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 514 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1787E+03 ( 5.0233E+00)
 Reduced CHI**2 =  1.116     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3726
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1612E-03      3.79

 The value of the determinant is  2.6893*10.0**(    -6)

 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  0.150295  0.149632  0.453748    1.384
             Sigmas  :        0.006571  0.006415  0.005019         
             Shft/esd:           -0.08      1.77     -0.90         
 O1       moved  0.11A     sum(shift/e.s.d)**2 :    3.95

 NA    (  5) Values  : 1.000  0.177863  0.177863  0.177863    7.736
             Sigmas  :        0.010658  0.010658  0.010658         
             Shft/esd:            1.05      1.05      1.05         
 Na1      moved  0.17A     sum(shift/e.s.d)**2 :    3.33

 Maximum atom shift:   0.17
 Atomic parameter sum(shift/error)**2 for phase 1 :      7.28
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.268
             Sigmas  :                                        0.178
             Shft/esd:                                         0.13
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.710gm/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  0.354961    0.027
             Sigmas  :                            0.000299    0.071
             Shft/esd:                                0.12     0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:22 2012 Page  28

 O     (  2) Values  : 1.000  0.307921  0.000000  0.250000    0.235
             Sigmas  :        0.000567                        0.032
             Shft/esd:           -0.21                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.06
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.085
             Sigmas  :                                        0.206
             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    7.695
             Sigmas  :                                        0.498
             Shft/esd:                                         0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.39005E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.35885                                                                                                       
 Sigmas   :   0.427408                                                                                                       
 Shift/esd:       1.61                                                                                                       
 Wt. Frac.:    0.19285                                                                                                       
 Sigmas   :   0.124149E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    18.3614                                                                                                       
 Sigmas   :    1.40061                                                                                                       
 Shift/esd:       1.57                                                                                                       
 Wt. Frac.:    0.48774                                                                                                       
 Sigmas   :   0.190586E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    26.2053                                                                                                       
 Sigmas   :    2.09123                                                                                                       
 Shift/esd:       1.62                                                                                                       
 Wt. Frac.:    0.28041                                                                                                       
 Sigmas   :   0.161023E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      7.67

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.487673                                                                                                       
 Sigmas   :   0.471819E-01                                                                                                   
 Shift/esd:      -1.49                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.23
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:22 2012 Page  29


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896193  8.896193  8.896193    90.000    90.000    90.000     704.065
 Sigmas   :  0.002569  0.002569  0.002569     0.000     0.000     0.000       0.610
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898232  4.898232  4.898232    90.000    90.000    90.000     117.522
 Sigmas   :  0.000367  0.000367  0.000367     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740777  4.740777 12.951613    90.000    90.000   120.000     252.089
 Sigmas   :  0.000265  0.000265  0.001350     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588616  3.588616  5.168894    90.000    90.000    90.000      66.566
 Sigmas   :  0.000959  0.000959  0.002462     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.90

 CPU times for matrix build     2.41 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 514:      30.97 Time:    2.41 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:22 2012 Page  30


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3765  4192.6     0.0379 0.0398 0.0510 0.0489 0.0000 0.0000     0   0.350   0.971
 Powder totals     3765  4192.6     0.0379 0.0398 0.0510 0.0489 0.0000 0.0000     0   0.350

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 515 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1926E+03 ( 5.1845E+00)
 Reduced CHI**2 =  1.120     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3687
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1473E-03      3.83

 The value of the determinant is  7.3198*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
 O-2   (  2) Values  : 1.000  0.125607  0.158388  0.457698    1.384
             Sigmas  :        0.070316  0.070971  0.005701         
             Shft/esd:           -0.35      0.12      0.69         
 O1       moved  0.24A     sum(shift/e.s.d)**2 :    0.62

 NA    (  5) Values  : 1.000  0.165932  0.165932  0.165932    7.736
             Sigmas  :        0.014258  0.014258  0.014258         
             Shft/esd:           -0.84     -0.84     -0.84         
 Na1      moved  0.18A     sum(shift/e.s.d)**2 :    2.10

 Maximum atom shift:   0.24
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.72
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.244
             Sigmas  :                                        0.181
             Shft/esd:                                        -0.14
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.711gm/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  0.354940    0.026
             Sigmas  :                            0.000300    0.072
             Shft/esd:                               -0.07     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:25 2012 Page  31

 O     (  2) Values  : 1.000  0.307973  0.000000  0.250000    0.236
             Sigmas  :        0.000566                        0.033
             Shft/esd:            0.09                         0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.099
             Sigmas  :                                        0.207
             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    7.671
             Sigmas  :                                        0.497
             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 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.148gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.45981E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.50375                                                                                                       
 Sigmas   :   0.505592                                                                                                       
 Shift/esd:      -1.69                                                                                                       
 Wt. Frac.:    0.19107                                                                                                       
 Sigmas   :   0.173509E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    15.5571                                                                                                       
 Sigmas   :    1.64281                                                                                                       
 Shift/esd:      -1.71                                                                                                       
 Wt. Frac.:    0.48716                                                                                                       
 Sigmas   :   0.263822E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    21.8635                                                                                                       
 Sigmas   :    2.43341                                                                                                       
 Shift/esd:      -1.78                                                                                                       
 Wt. Frac.:    0.27579                                                                                                       
 Sigmas   :   0.222301E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      8.96

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.569647                                                                                                       
 Sigmas   :   0.426081E-01                                                                                                   
 Shift/esd:       1.92                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      3.70
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:25 2012 Page  32


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.896434  8.896434  8.896434    90.000    90.000    90.000     704.122
 Sigmas   :  0.002806  0.002806  0.002806     0.000     0.000     0.000       0.666
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898299  4.898299  4.898299    90.000    90.000    90.000     117.527
 Sigmas   :  0.000367  0.000367  0.000367     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740768  4.740768 12.951676    90.000    90.000   120.000     252.089
 Sigmas   :  0.000267  0.000267  0.001364     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588830  3.588830  5.168225    90.000    90.000    90.000      66.565
 Sigmas   :  0.000947  0.000947  0.002429     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.22

 CPU times for matrix build     2.52 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 515:      18.78 Time:    2.52 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:25 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  3765  4265.9     0.0382 0.0400 0.0509 0.0491 0.0000 0.0000     0   0.343   0.971
 Powder totals     3765  4265.9     0.0382 0.0400 0.0509 0.0491 0.0000 0.0000     0   0.343

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 516 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2659E+03 ( 6.0312E+00)
 Reduced CHI**2 =  1.139     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3642
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1609E-03      3.79

 The value of the determinant is  1.9227*10.0**(    -6)

 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  0.140646  0.162113  0.456447    1.384
             Sigmas  :        0.005094  0.005343  0.005160         
             Shft/esd:            2.95      0.70     -0.24         
 O1       moved  0.14A     sum(shift/e.s.d)**2 :    9.26

 NA    (  5) Values  : 1.000  0.175867  0.175867  0.175867    7.736
             Sigmas  :        0.010647  0.010647  0.010647         
             Shft/esd:            0.93      0.93      0.93         
 Na1      moved  0.15A     sum(shift/e.s.d)**2 :    2.61

 Maximum atom shift:   0.15
 Atomic parameter sum(shift/error)**2 for phase 1 :     11.87
 Calculated unit cell formula weight:   898.304, density:  2.118gm/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    1.283
             Sigmas  :                                        0.183
             Shft/esd:                                         0.21
 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: 11.710gm/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  0.354916    0.018
             Sigmas  :                            0.000307    0.073
             Shft/esd:                               -0.08    -0.11
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:28 2012 Page  34

 O     (  2) Values  : 1.000  0.308019  0.000000  0.250000    0.238
             Sigmas  :        0.000578                        0.033
             Shft/esd:            0.08                         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 :      0.03
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.050
             Sigmas  :                                        0.214
             Shft/esd:                                        -0.23
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.695
             Sigmas  :                                        0.517
             Shft/esd:                                         0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37390E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.62224                                                                                                       
 Sigmas   :   0.424708                                                                                                       
 Shift/esd:       2.63                                                                                                       
 Wt. Frac.:    0.19395                                                                                                       
 Sigmas   :   0.118096E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    19.1691                                                                                                       
 Sigmas   :    1.38221                                                                                                       
 Shift/esd:       2.61                                                                                                       
 Wt. Frac.:    0.48811                                                                                                       
 Sigmas   :   0.180164E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    27.3506                                                                                                       
 Sigmas   :    2.06709                                                                                                       
 Shift/esd:       2.65                                                                                                       
 Wt. Frac.:    0.28055                                                                                                       
 Sigmas   :   0.152545E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     20.81

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.451951                                                                                                       
 Sigmas   :   0.494691E-01                                                                                                   
 Shift/esd:      -2.38                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      5.66
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:28 2012 Page  35


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895631  8.895631  8.895631    90.000    90.000    90.000     703.931
 Sigmas   :  0.002887  0.002887  0.002887     0.000     0.000     0.000       0.685
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898200  4.898200  4.898200    90.000    90.000    90.000     117.519
 Sigmas   :  0.000379  0.000379  0.000379     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740736  4.740736 12.951725    90.000    90.000   120.000     252.087
 Sigmas   :  0.000273  0.000273  0.001388     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588610  3.588610  5.168967    90.000    90.000    90.000      66.567
 Sigmas   :  0.000992  0.000992  0.002553     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.66

 CPU times for matrix build     2.56 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 516:      68.70 Time:    2.56 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:28 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  3765  4357.5     0.0386 0.0400 0.0515 0.0493 0.0000 0.0000     0   0.335   0.971
 Powder totals     3765  4357.5     0.0386 0.0400 0.0515 0.0493 0.0000 0.0000     0   0.335

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 517 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.3575E+03 ( 7.0894E+00)
 Reduced CHI**2 =  1.164     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3573
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1269E-03      3.90

 The value of the determinant is  1.4291*10.0**(    -6)

 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  0.140479  0.152044  0.457679    1.384
             Sigmas  :        0.008771  0.008410  0.007085         
             Shft/esd:           -0.02     -1.20      0.17         
 O1       moved  0.09A     sum(shift/e.s.d)**2 :    1.46

 NA    (  5) Values  : 1.000  0.168273  0.168273  0.168273    7.736
             Sigmas  :        0.016502  0.016502  0.016502         
             Shft/esd:           -0.46     -0.46     -0.46         
 Na1      moved  0.12A     sum(shift/e.s.d)**2 :    0.64

 Maximum atom shift:   0.12
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.10
 Calculated unit cell formula weight:   898.304, density:  2.119gm/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    1.258
             Sigmas  :                                        0.191
             Shft/esd:                                        -0.13
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.711gm/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  0.354923    0.025
             Sigmas  :                            0.000318    0.075
             Shft/esd:                                0.02     0.10
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:30 2012 Page  37

 O     (  2) Values  : 1.000  0.308004  0.000000  0.250000    0.234
             Sigmas  :        0.000602                        0.035
             Shft/esd:           -0.03                        -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 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.030gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.093
             Sigmas  :                                        0.215
             Shft/esd:                                         0.20
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.652
             Sigmas  :                                        0.522
             Shft/esd:                                        -0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.05
 Calculated unit cell formula weight:   246.436, density:  6.147gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44229E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.68200                                                                                                       
 Sigmas   :   0.613233                                                                                                       
 Shift/esd:      -1.53                                                                                                       
 Wt. Frac.:    0.19106                                                                                                       
 Sigmas   :   0.202432E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    16.1831                                                                                                       
 Sigmas   :    2.00436                                                                                                       
 Shift/esd:      -1.49                                                                                                       
 Wt. Frac.:    0.48746                                                                                                       
 Sigmas   :   0.309443E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    22.8501                                                                                                       
 Sigmas   :    2.95158                                                                                                       
 Shift/esd:      -1.52                                                                                                       
 Wt. Frac.:    0.27726                                                                                                       
 Sigmas   :   0.258840E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      6.90

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.544852                                                                                                       
 Sigmas   :   0.462227E-01                                                                                                   
 Shift/esd:       2.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      4.04
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:20:30 2012 Page  38


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.895844  8.895844  8.895844    90.000    90.000    90.000     703.982
 Sigmas   :  0.003250  0.003250  0.003250     0.000     0.000     0.000       0.771
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.898262  4.898262  4.898262    90.000    90.000    90.000     117.524
 Sigmas   :  0.000386  0.000386  0.000386     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.740761  4.740761 12.951644    90.000    90.000   120.000     252.088
 Sigmas   :  0.000282  0.000282  0.001437     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588789  3.588789  5.168530    90.000    90.000    90.000      66.568
 Sigmas   :  0.000997  0.000997  0.002553     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.85

 CPU times for matrix build     2.59 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 517:      18.40 Time:    2.59 sec

----------------------------------------------
     Archiving SOD_40TNS.EXP as SOD_40TNS.O0E
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 15:24:40 2012 Page   1


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

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

 The last history record is :
     HSTRY206 EXPGUI 1175 1177 (20 changes) -- 11/12/12 15:24:39                 
 Data for bank  1 read from file PRL77425_77427-0.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   16.4730   17.1280   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   0.0359
 Histogram no.  1 on file SOD_40TNS.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.02 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  8.895844  8.895844  8.895844  angles =    90.000    90.000    90.000
  volume =     703.982
 Lattice parameters for phase 2 are:
  a,b,c  =  4.898262  4.898262  4.898262  angles =    90.000    90.000    90.000
  volume =     117.524
 Lattice parameters for phase 3 are:
  a,b,c  =  4.740761  4.740761 12.951644  angles =    90.000    90.000   120.000
  volume =     252.088
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588789  3.588789  5.168530  angles =    90.000    90.000    90.000
  volume =      66.568
 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02   0.745081E+01   0.000000E+00   0.306029E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.321537E+03  -0.276470E+02   0.000000E+00   0.108413E+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
    0.636711E+03   0.745081E+01   0.000000E+00   0.128498E+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   0.4018 for phase 2
 Minimum d-spacing used to generate reflections   0.3787 for phase 3
 Minimum d-spacing used to generate reflections   0.3986 for phase 4
 Minimum d-spacing used to generate reflections   0.9650 for phase 2
 Minimum d-spacing used to generate reflections   0.9096 for phase 3
 Minimum d-spacing used to generate reflections   0.9575 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  1367
 Number of reflections generated for phase 2 is    74
 Number of reflections generated for phase 3 is   552
 Number of reflections generated for phase 4 is   322
 Total number of reflections generated for all phases is   948
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.13 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  311
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Nov 12 15:24:43 2012 Page   1


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

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

 The experiment file is: SOD_40TNS.EXP
 The last history record is :
     HSTRY207 POWPREF Win32  Nov 12 15:24:40 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 15:24:43 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 15:24:43 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   080.0   0
 O-2     2 O1         24    1    1.0000   0 0.1405   0 0.1520   0 0.4577   0 1.4   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   080.0   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1683   0 0.1683   0 0.1683   0 7.7   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 1.3   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3549   0 0.0   0
 O       2 O          18 2(100)  1.0000   0 0.3080   0 0.0000   0 0.2500   0 0.2   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:24:43 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 1.1   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.7   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.895844   8.895844   8.895844   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.898262   4.898262   4.898262   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.740761   4.740761  12.951644   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.588789   3.588789   5.168530   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  2

 Hist Elm:    PNT   1 1   nc
 Fraction:    4.6820       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    16.183       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    22.850       0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:24:43 2012 Page   5

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.54485       0
 Dmp/Cnst:    0     0.000  0

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 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:
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:24:43 2012 Page   6


 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.:   not present    
 Dmp/Cnst:                  

 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

 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
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:24:43 2012 Page   7


 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.  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 3.060E+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.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+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:
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:24:43 2012 Page   8

 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.  : 0.13265E+01   0-0.27339E+00   0 0.16758E+00   0-0.21635E+00   0-0.17420E-02   0-0.16854E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92223E-01   0 0.35063E-01   0 0.34571E-01   0-0.11222E-01   0-0.21123E-01   0-0.14343E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20216E-01   0-0.12078E-01   0 0.76360E-02   0 0.16385E-01   0 0.17351E-01   0 0.96420E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn
 Coeff.  :-0.33690E-02   0-0.34800E-02   0-0.64340E-02   0-0.86600E-02   0
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:24:43 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  3765  4651.9     0.0399 0.0405 0.0613 0.0533 0.0000 0.0000     0   0.314   0.971
 Powder totals     3765  4651.9     0.0399 0.0405 0.0613 0.0533 0.0000 0.0000     0   0.314

 No serial correlation in fit at 90% confidence for 1.898 < DWd < 2.102
 Cycle 518 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.6519E+03 ( 1.0220E+01)
 Reduced CHI**2 =  1.236     for    0 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  948 R(F**2) =  0.3624

 CPU times for matrix build     0.91 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 518:       0.00 Time:    0.91 sec

----------------------------------------------
     Archiving SOD_40TNS.EXP as SOD_40TNS.O10
----------------------------------------------

1Sodalite                                                                    Version        Mar 25 14:25:40 2013 Page   1


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

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

 The last history record is :
     HSTRY209 EXPGUI 1175 1177 (4 changes) -- 03/25/13 14:25:39                  
 Data for bank  1 read from file PRL77425_77427-0.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   16.4730   17.1280   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   0.0359
 Histogram no.  1 on file SOD_40TNS.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  =  8.895844  8.895844  8.895844  angles =    90.000    90.000    90.000
  volume =     703.982
 Lattice parameters for phase 2 are:
  a,b,c  =  4.898262  4.898262  4.898262  angles =    90.000    90.000    90.000
  volume =     117.524
 Lattice parameters for phase 3 are:
  a,b,c  =  4.740761  4.740761 12.951644  angles =    90.000    90.000   120.000
  volume =     252.088
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588789  3.588789  5.168530  angles =    90.000    90.000    90.000
  volume =      66.568
 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02   0.745081E+01   0.000000E+00   0.306029E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.321537E+03  -0.276470E+02   0.000000E+00   0.108413E+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
    0.636711E+03   0.745081E+01   0.000000E+00   0.128498E+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   0.4018 for phase 2
 Minimum d-spacing used to generate reflections   0.3787 for phase 3
 Minimum d-spacing used to generate reflections   0.3986 for phase 4
 Minimum d-spacing used to generate reflections   0.9650 for phase 2
 Minimum d-spacing used to generate reflections   0.9096 for phase 3
 Minimum d-spacing used to generate reflections   0.9575 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  1367
 Number of reflections generated for phase 2 is    74
 Number of reflections generated for phase 3 is   552
 Number of reflections generated for phase 4 is   322
 Total number of reflections generated for all phases is   948
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.14 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  311
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Mar 25 14:25:43 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 21:34:33 2011       |
             |----------------------------------------------------|

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

 The experiment file is: SOD_40TNS.EXP
 The last history record is :
     HSTRY210 POWPREF Win32  Mar 25 14:25:40 2013                                
 Maximum number of cycles is    0
 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  Mar 25 14:25:43 2013 Page   2


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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:25:43 2013 Page   3


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   080.0   0
 O-2     2 O1         24    1    1.0000   0 0.1405   0 0.1520   0 0.4577   0 1.4   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   080.0   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1683   0 0.1683   0 0.1683   0 7.7   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 1.3   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3549   0 0.0   0
 O       2 O          18 2(100)  1.0000   0 0.3080   0 0.0000   0 0.2500   0 0.2   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:25:43 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 1.1   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.7   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.895844   8.895844   8.895844   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.898262   4.898262   4.898262   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.740761   4.740761  12.951644   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.588789   3.588789   5.168530   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  2

 Hist Elm:    PNT   1 1   nc
 Fraction:    4.6820       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    16.183       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    22.850       0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:25:43 2013 Page   5

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.54485       0
 Dmp/Cnst:    0     0.000  0

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 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:
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:25:43 2013 Page   6


 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.:   not present    
 Dmp/Cnst:                  

 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

 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
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:25:43 2013 Page   7


 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.  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 3.060E+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.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+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:
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:25:43 2013 Page   8

 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.  : 0.13265E+01   0-0.27339E+00   0 0.16758E+00   0-0.21635E+00   0-0.17420E-02   0-0.16854E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92223E-01   0 0.35063E-01   0 0.34571E-01   0-0.11222E-01   0-0.21123E-01   0-0.14343E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20216E-01   0-0.12078E-01   0 0.76360E-02   0 0.16385E-01   0 0.17351E-01   0 0.96420E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn
 Coeff.  :-0.33690E-02   0-0.34800E-02   0-0.64340E-02   0-0.86600E-02   0
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:25:43 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  3765  4651.9     0.0399 0.0405 0.0613 0.0533 0.0000 0.0000     0   0.314   0.971
 Powder totals     3765  4651.9     0.0399 0.0405 0.0613 0.0533 0.0000 0.0000     0   0.314

 No serial correlation in fit at 90% confidence for 1.898 < DWd < 2.102
 Cycle 519 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.6519E+03 ( 1.0220E+01)
 Reduced CHI**2 =  1.236     for    0 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  948 R(F**2) =  0.3624

 CPU times for matrix build     0.94 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 519:       0.00 Time:    0.94 sec

----------------------------------------------
     Archiving SOD_40TNS.EXP as SOD_40TNS.O12
----------------------------------------------

1Sodalite                                                                    Version        Mar 25 14:26:08 2013 Page   1


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

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

 The last history record is :
     HSTRY212 EXPGUI 1175 1177 (1 changes) -- 03/25/13 14:26:08                  
 Data for bank  1 read from file PRL77425_77427-0.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   16.4730   17.1280   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   0.0359
 Histogram no.  1 on file SOD_40TNS.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  =  8.895844  8.895844  8.895844  angles =    90.000    90.000    90.000
  volume =     703.982
 Lattice parameters for phase 2 are:
  a,b,c  =  4.898262  4.898262  4.898262  angles =    90.000    90.000    90.000
  volume =     117.524
 Lattice parameters for phase 3 are:
  a,b,c  =  4.740761  4.740761 12.951644  angles =    90.000    90.000   120.000
  volume =     252.088
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588789  3.588789  5.168530  angles =    90.000    90.000    90.000
  volume =      66.568
 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:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02   0.745081E+01   0.000000E+00   0.306029E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.321537E+03  -0.276470E+02   0.000000E+00   0.108413E+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
    0.636711E+03   0.745081E+01   0.000000E+00   0.128498E+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   0.4018 for phase 2
 Minimum d-spacing used to generate reflections   0.3787 for phase 3
 Minimum d-spacing used to generate reflections   0.3986 for phase 4
 Minimum d-spacing used to generate reflections   0.9517 for phase 1
 Minimum d-spacing used to generate reflections   0.9650 for phase 2
 Minimum d-spacing used to generate reflections   0.9096 for phase 3
 Minimum d-spacing used to generate reflections   0.9575 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4235
 Number of reflections generated for phase 1 is  1118
 Number of reflections generated for phase 2 is    74
 Number of reflections generated for phase 3 is   552
 Number of reflections generated for phase 4 is   322
 Total number of reflections generated for all phases is  2066
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.30 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  735
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Mar 25 14:26:12 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 21:34:33 2011       |
             |----------------------------------------------------|

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

 The experiment file is: SOD_40TNS.EXP
 The last history record is :
     HSTRY213 POWPREF Win32  Mar 25 14:26:08 2013                                
 Maximum number of cycles is    0
 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  Mar 25 14:26:12 2013 Page   2


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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:26:12 2013 Page   3


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   080.0   0
 O-2     2 O1         24    1    1.0000   0 0.1405   0 0.1520   0 0.4577   0 1.4   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   080.0   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1683   0 0.1683   0 0.1683   0 7.7   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 1.3   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3549   0 0.0   0
 O       2 O          18 2(100)  1.0000   0 0.3080   0 0.0000   0 0.2500   0 0.2   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:26:12 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 1.1   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.7   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.895844   8.895844   8.895844   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.898262   4.898262   4.898262   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.740761   4.740761  12.951644   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.588789   3.588789   5.168530   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2

 Hist Elm:    PNT   1 1   nc
 Fraction:    4.6820       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    16.183       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    22.850       0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:26:12 2013 Page   5

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.54485       0
 Dmp/Cnst:    0     0.000  0

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:    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:
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:26:12 2013 Page   6


 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

 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
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:26:12 2013 Page   7


 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 1.000E+01   0 7.451E+00   0 0.000E+00   0 3.060E+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.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   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
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:26:12 2013 Page   8


 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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+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.  : 0.13265E+01   0-0.27339E+00   0 0.16758E+00   0-0.21635E+00   0-0.17420E-02   0-0.16854E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92223E-01   0 0.35063E-01   0 0.34571E-01   0-0.11222E-01   0-0.21123E-01   0-0.14343E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20216E-01   0-0.12078E-01   0 0.76360E-02   0 0.16385E-01   0 0.17351E-01   0 0.96420E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn
 Coeff.  :-0.33690E-02   0-0.34800E-02   0-0.64340E-02   0-0.86600E-02   0
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:26:12 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  3765  4236.2     0.0381 0.0399 0.0500 0.0486 0.0000 0.0000     0   0.346   0.971
 Powder totals     3765  4236.2     0.0381 0.0399 0.0500 0.0486 0.0000 0.0000     0   0.346

 No serial correlation in fit at 90% confidence for 1.898 < DWd < 2.102
 Cycle 520 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2362E+03 ( 5.4300E+00)
 Reduced CHI**2 =  1.125     for    0 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2064 R(F**2) =  0.3628

 CPU times for matrix build     2.28 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 520:       0.00 Time:    2.28 sec

----------------------------------------------
     Archiving SOD_40TNS.EXP as SOD_40TNS.O14
----------------------------------------------

1Sodalite                                                                    Version        Mar 25 14:26:35 2013 Page   1


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

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

 The last history record is :
     HSTRY215 EXPGUI 1175 1177 (3 changes) -- 03/25/13 14:26:35                  
 Data for bank  1 read from file PRL77425_77427-0.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   16.4730   17.1280   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   0.0359
 Histogram no.  1 on file SOD_40TNS.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.02 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  8.895844  8.895844  8.895844  angles =    90.000    90.000    90.000
  volume =     703.982
 Lattice parameters for phase 2 are:
  a,b,c  =  4.898262  4.898262  4.898262  angles =    90.000    90.000    90.000
  volume =     117.524
 Lattice parameters for phase 3 are:
  a,b,c  =  4.740761  4.740761 12.951644  angles =    90.000    90.000   120.000
  volume =     252.088
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588789  3.588789  5.168530  angles =    90.000    90.000    90.000
  volume =      66.568
 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

 Minimum d-spacing used to generate reflections   0.3941 for phase 1
 Minimum d-spacing used to generate reflections   0.9517 for phase 1
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  2878
 Number of reflections generated for phase 1 is  1118
 Total number of reflections generated for all phases is  1118
 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  226
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Mar 25 14:26:39 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 21:34:33 2011       |
             |----------------------------------------------------|

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

 The experiment file is: SOD_40TNS.EXP
 The last history record is :
     HSTRY216 POWPREF Win32  Mar 25 14:26:35 2013                                
 Maximum number of cycles is    0
 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  Mar 25 14:26:39 2013 Page   2


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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:26:39 2013 Page   3


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   080.0   0
 O-2     2 O1         24    1    1.0000   0 0.1405   0 0.1520   0 0.4577   0 1.4   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   080.0   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1683   0 0.1683   0 0.1683   0 7.7   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 1.3   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3549   0 0.0   0
 O       2 O          18 2(100)  1.0000   0 0.3080   0 0.0000   0 0.2500   0 0.2   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:26:39 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 1.1   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.7   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.895844   8.895844   8.895844   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.898262   4.898262   4.898262   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.740761   4.740761  12.951644   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.588789   3.588789   5.168530   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  
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 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.54485       0
 Dmp/Cnst:    0     0.000  0

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:
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 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

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

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

 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.  : 0.13265E+01   0-0.27339E+00   0 0.16758E+00   0-0.21635E+00   0-0.17420E-02   0-0.16854E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92223E-01   0 0.35063E-01   0 0.34571E-01   0-0.11222E-01   0-0.21123E-01   0-0.14343E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20216E-01   0-0.12078E-01   0 0.76360E-02   0 0.16385E-01   0 0.17351E-01   0 0.96420E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn
 Coeff.  :-0.33690E-02   0-0.34800E-02   0-0.64340E-02   0-0.86600E-02   0
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:26:39 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  3765  70075.     0.1548 0.1053 0.4298 0.2585 0.0000 0.0000     0   0.023   0.985
 Powder totals     3765  70075.     0.1548 0.1053 0.4298 0.2585 0.0000 0.0000     0   0.023

 No serial correlation in fit at 90% confidence for 1.898 < DWd < 2.102
 Cycle 521 There were   3765 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0075E+04 ( 7.6415E+02)
 Reduced CHI**2 =  18.61     for    0 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1080 R(F**2) =  0.9814

 CPU times for matrix build     0.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 521:       0.00 Time:    0.70 sec
