1Sodalite                                                                    Version        Oct 29 21:50:16 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 :
     HSTRY185 GENLES  Win32  Oct 29 21:48:07 2012 Sdsq= 0.852E+04 S/E=  1.62     
 Data for bank  1 read from file PRL77419_77424-0.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   0.0225
 Histogram no.  1 on file SOD_30TNS.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  =  8.991963  8.991963  8.991963  angles =    90.000    90.000    90.000
  volume =     727.049
 Lattice parameters for phase 2 are:
  a,b,c  =  4.942851  4.942851  4.942851  angles =    90.000    90.000    90.000
  volume =     120.763
 Lattice parameters for phase 3 are:
  a,b,c  =  4.748514  4.748514 12.968913  angles =    90.000    90.000   120.000
  volume =     253.250
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588968  3.588968  5.183292  angles =    90.000    90.000    90.000
  volume =      66.764
 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  4844
 Number of reflections generated for phase 1 is  1357
 Number of reflections generated for phase 2 is    74
 Number of reflections generated for phase 3 is   554
 Number of reflections generated for phase 4 is   322
 Total number of reflections generated for all phases is  2307
 CPU time =   0.03 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  904
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Oct 29 21:50:19 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 :
     HSTRY186 POWPREF Win32  Oct 29 21:50:16 2012                                
 Data for bank  1 read from file PRL77419_77424-0.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   0.0225
 Histogram no.  1 on file SOD_30TNS.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  =  8.991963  8.991963  8.991963  angles =    90.000    90.000    90.000
  volume =     727.049
 Lattice parameters for phase 2 are:
  a,b,c  =  4.942851  4.942851  4.942851  angles =    90.000    90.000    90.000
  volume =     120.763
 Lattice parameters for phase 3 are:
  a,b,c  =  4.748514  4.748514 12.968913  angles =    90.000    90.000   120.000
  volume =     253.250
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588968  3.588968  5.183292  angles =    90.000    90.000    90.000
  volume =      66.764
 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  4844
 Number of reflections generated for phase 1 is  1357
 Number of reflections generated for phase 2 is    74
 Number of reflections generated for phase 3 is   554
 Number of reflections generated for phase 4 is   322
 Total number of reflections generated for all phases is  2307
 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  904
 CPU time =   0.02 sec. to update file 
1Sodalite                                                                    Version        Oct 29 21:50:22 2012 Page   1


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

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

 The experiment file is: SOD_30TNS.EXP
 The last history record is :
     HSTRY187 POWPREF Win32  Oct 29 21:50:19 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 21:50:22 2012 Page   2


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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:22 2012 Page   3


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 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 0.3536   2 0.0   3
 O       2 O          18 2(100)  1.0000   0 0.3066   4 0.0000   0 0.2500   0-0.1   5

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:22 2012 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.9   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 5.7   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.991963   8.991963   8.991963   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   :   1.23678E-02   8   1.23678E-02   9   1.23678E-02   A  -3.00981E-10   0  -3.00981E-10   0  -3.00981E-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   
    4.942851   4.942851   4.942851   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   :   4.09303E-02   B   4.09303E-02   C   4.09303E-02   D  -9.96077E-10   0  -9.96077E-10   0  -9.96077E-10   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.748514   4.748514  12.968913   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   :   5.91321E-02   E   5.91321E-02   F   5.94556E-03  10   5.91321E-02  11  -7.90345E-10   0  -7.90345E-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   
    3.588968   3.588968   5.183292   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   :   7.76356E-02  12   7.76356E-02  13   3.72211E-02  14  -1.88933E-09   0  -1.30820E-09   0  -1.30820E-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 21:50:22 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    2.0837      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.5904      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    9.0510      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.3463      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 21:50:22 2012 Page   6

 Extinction coefficients for phase no.  2:

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:22 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.  : 0.14868E+01  19-0.48905E-01  1A 0.28948E+00  1B-0.13957E+00  1C-0.27995E-01  1D-0.59350E-01  1E
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.42646E-01  1F 0.33219E-01  20 0.70952E-01  21 0.33119E-01  22 0.41329E-01  23 0.29569E-01  24

 The constraint matrix has     36 terms
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:22 2012 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  20882.     0.0526 0.0696 0.0937 0.1195 0.0000 0.0000     0   0.101   0.960
 Powder totals     3830  20882.     0.0526 0.0696 0.0937 0.1195 0.0000 0.0000     0   0.101

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 441 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.0882E+04 ( 1.9591E+02)
 Reduced CHI**2 =  5.494     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2476
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6175E-03      3.21

 The value of the determinant is  6.9468*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:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.363
             Sigmas  :                                        0.252
             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: 11.396gm/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  0.354035   -0.053
             Sigmas  :                            0.000422    0.105
             Shft/esd:                                1.04    -0.45
 Al       moved  0.01A     sum(shift/e.s.d)**2 :    1.28

 O     (  2) Values  : 1.000  0.306278  0.000000  0.250000   -0.007
             Sigmas  :        0.000673                        0.055
             Shft/esd:           -0.54                         0.86
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.02

 Maximum atom shift:   0.01
 Atomic parameter sum(shift/error)**2 for phase 3 :      2.31
 Calculated unit cell formula weight:   611.766, density:  4.011gm/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    1.994
             Sigmas  :                                        0.466
             Shft/esd:                                         0.21
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.767
             Sigmas  :                                        0.692
             Shft/esd:                                         0.14
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.129gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.80260E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.96770                                                                                                       
 Sigmas   :   0.131229                                                                                                       
 Shift/esd:      -0.88                                                                                                       
 Wt. Frac.:    0.14571                                                                                                       
 Sigmas   :   0.830165E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.23693                                                                                                       
 Sigmas   :   0.312585                                                                                                       
 Shift/esd:       8.47                                                                                                       
 Wt. Frac.:    0.50488                                                                                                       
 Sigmas   :   0.845940E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.2238                                                                                                       
 Sigmas   :   0.675010                                                                                                       
 Shift/esd:       4.70                                                                                                       
 Wt. Frac.:    0.26915                                                                                                       
 Sigmas   :   0.108623E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     94.56

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.838882                                                                                                       
 Sigmas   :   0.615172E-01                                                                                                   
 Shift/esd:      -8.25                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     68.04

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.981387  8.981387  8.981387    90.000    90.000    90.000     724.486
 Sigmas   :  0.002129  0.002129  0.002129     0.000     0.000     0.000       0.515
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:25 2012 Page  11

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.938864  4.938864  4.938864    90.000    90.000    90.000     120.471
 Sigmas   :  0.000500  0.000500  0.000500     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747315  4.747315 12.966054    90.000    90.000   120.000     253.066
 Sigmas   :  0.000359  0.000359  0.001885     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589027  3.589027  5.179777    90.000    90.000    90.000      66.721
 Sigmas   :  0.001378  0.001378  0.003325     0.000     0.000     0.000       0.042
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :   1203.76

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.420758E+00  -1.555049E-01   2.038911E-01  -1.980358E-01  -3.185449E-02  -2.952550E-02
 Sigmas   :   6.326047E-03   1.193315E-02   1.091841E-02   1.016992E-02   9.429385E-03   8.898851E-03
 Shift/esd:         -10.44          -8.93          -7.84          -5.75          -0.41           3.35
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.144960E-02   5.371584E-02   7.239915E-02   2.037605E-02   2.509205E-02   1.689673E-02
 Sigmas   :   8.332870E-03   7.970125E-03   7.368490E-03   6.606426E-03   4.912481E-03   3.255462E-03
 Shift/esd:           4.66           2.57           0.20          -1.93          -3.31          -3.89
 Background coef. sum(shift/error)**2 :    352.75

 CPU times for matrix build     2.51 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 441:     935.25 Time:    2.51 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:25 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  15606.     0.0455 0.0530 0.0946 0.0865 0.0000 0.0000     0   0.115   0.958
 Powder totals     3830  15606.     0.0455 0.0530 0.0946 0.0865 0.0000 0.0000     0   0.115

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 442 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5606E+04 ( 1.3539E+02)
 Reduced CHI**2 =  4.106     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.1741
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4021E-03      3.40

 The value of the determinant is  3.5281*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:  2.059gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.497
             Sigmas  :                                        0.378
             Shft/esd:                                         0.35
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.13
 Calculated unit cell formula weight:   828.800, density: 11.424gm/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  0.354215   -0.070
             Sigmas  :                            0.000411    0.103
             Shft/esd:                                0.44    -0.17
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.22

 O     (  2) Values  : 1.000  0.306168  0.000000  0.250000    0.012
             Sigmas  :        0.000675                        0.057
             Shft/esd:           -0.16                         0.34
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.36
 Calculated unit cell formula weight:   611.766, density:  4.014gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.020
             Sigmas  :                                        0.491
             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    5.847
             Sigmas  :                                        0.721
             Shft/esd:                                         0.11
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.133gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.79289E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.02395                                                                                                       
 Sigmas   :   0.180063                                                                                                       
 Shift/esd:       0.31                                                                                                       
 Wt. Frac.:    0.14806                                                                                                       
 Sigmas   :   0.112220E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.37039                                                                                                       
 Sigmas   :   0.604904                                                                                                       
 Shift/esd:       0.22                                                                                                       
 Wt. Frac.:    0.50598                                                                                                       
 Sigmas   :   0.161364E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.2601                                                                                                       
 Sigmas   :    1.08221                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.26668                                                                                                       
 Sigmas   :   0.172623E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.15

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.970253                                                                                                       
 Sigmas   :   0.537463E-01                                                                                                   
 Shift/esd:       2.44                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      5.97

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.966462  8.966462  8.966462    90.000    90.000    90.000     720.881
 Sigmas   :  0.002980  0.002980  0.002980     0.000     0.000     0.000       0.719
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.931659  4.931659  4.931659    90.000    90.000    90.000     119.944
 Sigmas   :  0.000746  0.000746  0.000746     0.000     0.000     0.000       0.054
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746375  4.746375 12.964115    90.000    90.000   120.000     252.928
 Sigmas   :  0.000358  0.000358  0.001882     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589137  3.589137  5.177484    90.000    90.000    90.000      66.696
 Sigmas   :  0.001436  0.001436  0.003513     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :   1502.82

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.417719E+00  -1.551619E-01   2.043032E-01  -1.976580E-01  -3.222397E-02  -2.960242E-02
 Sigmas   :   5.458753E-03   1.029141E-02   9.418216E-03   8.779260E-03   8.144009E-03   7.687479E-03
 Shift/esd:          -0.56           0.03           0.04           0.04          -0.05          -0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.101999E-02   5.388294E-02   7.134642E-02   1.833054E-02   2.330843E-02   1.633027E-02
 Sigmas   :   7.200878E-03   6.889746E-03   6.370055E-03   5.711504E-03   4.246501E-03   2.813891E-03
 Shift/esd:          -0.06           0.02          -0.17          -0.36          -0.42          -0.20
 Background coef. sum(shift/error)**2 :      0.69

 CPU times for matrix build     2.54 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 442:     513.73 Time:    2.54 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:28 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  10358.     0.0370 0.0473 0.0692 0.0712 0.0000 0.0000     0   0.168   0.956
 Powder totals     3830  10358.     0.0370 0.0473 0.0692 0.0712 0.0000 0.0000     0   0.168

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 443 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.0358E+04 ( 7.5199E+01)
 Reduced CHI**2 =  2.725     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.1760
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3877E-03      3.41

 The value of the determinant is  3.1792*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:  2.069gm/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    1.597
             Sigmas  :                                        0.280
             Shft/esd:                                         0.36
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.13
 Calculated unit cell formula weight:   828.800, density: 11.474gm/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  0.354193   -0.070
             Sigmas  :                            0.000284    0.071
             Shft/esd:                               -0.08     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.306279  0.000000  0.250000    0.011
             Sigmas  :        0.000471                        0.040
             Shft/esd:            0.23                        -0.04
 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 :      0.06
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:30 2012 Page  16


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.932
             Sigmas  :                                        0.347
             Shft/esd:                                        -0.25
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.931
             Sigmas  :                                        0.511
             Shft/esd:                                         0.16
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.09
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.88679E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.30063                                                                                                       
 Sigmas   :   0.133939                                                                                                       
 Shift/esd:       2.07                                                                                                       
 Wt. Frac.:    0.18823                                                                                                       
 Sigmas   :   0.889580E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.81552                                                                                                       
 Sigmas   :   0.438808                                                                                                       
 Shift/esd:      -3.54                                                                                                       
 Wt. Frac.:    0.47200                                                                                                       
 Sigmas   :   0.139924E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.3213                                                                                                       
 Sigmas   :   0.769142                                                                                                       
 Shift/esd:      -2.52                                                                                                       
 Wt. Frac.:    0.25109                                                                                                       
 Sigmas   :   0.140131E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     23.18

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.12418                                                                                                       
 Sigmas   :   0.444096E-01                                                                                                   
 Shift/esd:       3.47                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     12.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.956341  8.956341  8.956341    90.000    90.000    90.000     718.442
 Sigmas   :  0.002139  0.002139  0.002139     0.000     0.000     0.000       0.515
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.926614  4.926614  4.926614    90.000    90.000    90.000     119.576
 Sigmas   :  0.000526  0.000526  0.000526     0.000     0.000     0.000       0.038
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745829  4.745829 12.963248    90.000    90.000   120.000     252.853
 Sigmas   :  0.000249  0.000249  0.001309     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589172  3.589172  5.176730    90.000    90.000    90.000      66.687
 Sigmas   :  0.001016  0.001016  0.002512     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :   1429.54

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.413717E+00  -1.551537E-01   2.053788E-01  -1.976065E-01  -3.282842E-02  -3.088623E-02
 Sigmas   :   4.444298E-03   8.372565E-03   7.664136E-03   7.148862E-03   6.632746E-03   6.261043E-03
 Shift/esd:          -0.90           0.00           0.14           0.01          -0.09          -0.21
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.003744E-02   5.409133E-02   7.021696E-02   1.517586E-02   2.017984E-02   1.526717E-02
 Sigmas   :   5.865032E-03   5.613074E-03   5.190040E-03   4.653960E-03   3.459107E-03   2.291920E-03
 Shift/esd:          -0.17           0.04          -0.22          -0.68          -0.90          -0.46
 Background coef. sum(shift/error)**2 :      2.45

 CPU times for matrix build     2.54 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 443:     516.69 Time:    2.54 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:30 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  3830  9017.6     0.0346 0.0453 0.0607 0.0653 0.0000 0.0000     0   0.182   0.954
 Powder totals     3830  9017.6     0.0346 0.0453 0.0607 0.0653 0.0000 0.0000     0   0.182

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 444 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.0176E+03 ( 5.9831E+01)
 Reduced CHI**2 =  2.372     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.1579
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5049E-03      3.30

 The value of the determinant is  4.2714*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:  2.076gm/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    1.587
             Sigmas  :                                        0.209
             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: 11.509gm/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  0.354144   -0.071
             Sigmas  :                            0.000274    0.069
             Shft/esd:                               -0.18    -0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.306368  0.000000  0.250000    0.004
             Sigmas  :        0.000456                        0.039
             Shft/esd:            0.20                        -0.18
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.10
 Calculated unit cell formula weight:   611.766, density:  4.018gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:33 2012 Page  19


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.814
             Sigmas  :                                        0.323
             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    6.019
             Sigmas  :                                        0.489
             Shft/esd:                                         0.18
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.17
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.92453E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.26732                                                                                                       
 Sigmas   :   0.118110                                                                                                       
 Shift/esd:      -0.28                                                                                                       
 Wt. Frac.:    0.19340                                                                                                       
 Sigmas   :   0.812626E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.40138                                                                                                       
 Sigmas   :   0.300572                                                                                                       
 Shift/esd:      -1.38                                                                                                       
 Wt. Frac.:    0.46601                                                                                                       
 Sigmas   :   0.101057E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.78334                                                                                                       
 Sigmas   :   0.569255                                                                                                       
 Shift/esd:      -0.94                                                                                                       
 Wt. Frac.:    0.24814                                                                                                       
 Sigmas   :   0.108555E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.87

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.21020                                                                                                       
 Sigmas   :   0.418674E-01                                                                                                   
 Shift/esd:       2.05                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      4.22

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.948883  8.948883  8.948883    90.000    90.000    90.000     716.649
 Sigmas   :  0.001749  0.001749  0.001749     0.000     0.000     0.000       0.420
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.924811  4.924811  4.924811    90.000    90.000    90.000     119.445
 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    :  4.745425  4.745425 12.962596    90.000    90.000   120.000     252.798
 Sigmas   :  0.000240  0.000240  0.001261     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589149  3.589149  5.176569    90.000    90.000    90.000      66.685
 Sigmas   :  0.000970  0.000970  0.002407     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    532.66

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.411428E+00  -1.546879E-01   2.054467E-01  -1.974048E-01  -3.306039E-02  -3.153019E-02
 Sigmas   :   4.147731E-03   7.810111E-03   7.149985E-03   6.670478E-03   6.189083E-03   5.842217E-03
 Shift/esd:          -0.55           0.06           0.01           0.03          -0.04          -0.11
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.938360E-02   5.401479E-02   6.952573E-02   1.354034E-02   1.854889E-02   1.475593E-02
 Sigmas   :   5.472227E-03   5.237718E-03   4.843005E-03   4.343319E-03   3.227560E-03   2.138294E-03
 Shift/esd:          -0.12          -0.01          -0.14          -0.38          -0.51          -0.24
 Background coef. sum(shift/error)**2 :      0.81

 CPU times for matrix build     2.54 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 444:     187.28 Time:    2.54 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:33 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  8509.6     0.0336 0.0444 0.0582 0.0633 0.0000 0.0000     0   0.191   0.953
 Powder totals     3830  8509.6     0.0336 0.0444 0.0582 0.0633 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 445 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.5096E+03 ( 5.4004E+01)
 Reduced CHI**2 =  2.239     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.1562
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5391E-03      3.27

 The value of the determinant is  4.6801*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:  2.081gm/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    1.585
             Sigmas  :                                        0.191
             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: 11.522gm/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  0.354108   -0.077
             Sigmas  :                            0.000261    0.065
             Shft/esd:                               -0.14    -0.08
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.306392  0.000000  0.250000   -0.004
             Sigmas  :        0.000434                        0.037
             Shft/esd:            0.05                        -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 :      0.07
 Calculated unit cell formula weight:   611.766, density:  4.018gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:35 2012 Page  22


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.728
             Sigmas  :                                        0.297
             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    6.101
             Sigmas  :                                        0.465
             Shft/esd:                                         0.18
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.11
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.96792E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.16817                                                                                                       
 Sigmas   :   0.106474                                                                                                       
 Shift/esd:      -0.93                                                                                                       
 Wt. Frac.:    0.19363                                                                                                       
 Sigmas   :   0.766738E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.01858                                                                                                       
 Sigmas   :   0.260327                                                                                                       
 Shift/esd:      -1.47                                                                                                       
 Wt. Frac.:    0.46265                                                                                                       
 Sigmas   :   0.922104E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.29945                                                                                                       
 Sigmas   :   0.499866                                                                                                       
 Shift/esd:      -0.97                                                                                                       
 Wt. Frac.:    0.24693                                                                                                       
 Sigmas   :   0.999561E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.97

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.27421                                                                                                       
 Sigmas   :   0.410479E-01                                                                                                   
 Shift/esd:       1.56                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.43

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.942706  8.942706  8.942706    90.000    90.000    90.000     715.166
 Sigmas   :  0.001595  0.001595  0.001595     0.000     0.000     0.000       0.383
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.924010  4.924010  4.924010    90.000    90.000    90.000     119.387
 Sigmas   :  0.000339  0.000339  0.000339     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745142  4.745142 12.962100    90.000    90.000   120.000     252.758
 Sigmas   :  0.000228  0.000228  0.001197     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589127  3.589127  5.176651    90.000    90.000    90.000      66.685
 Sigmas   :  0.000918  0.000918  0.002282     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    265.76

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.410276E+00  -1.543249E-01   2.050384E-01  -1.970911E-01  -3.298955E-02  -3.141814E-02
 Sigmas   :   4.031811E-03   7.589868E-03   6.948037E-03   6.480740E-03   6.012900E-03   5.676169E-03
 Shift/esd:          -0.29           0.05          -0.06           0.05           0.01           0.02
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.911613E-02   5.375773E-02   6.891111E-02   1.275258E-02   1.799921E-02   1.464546E-02
 Sigmas   :   5.316072E-03   5.088506E-03   4.704858E-03   4.219892E-03   3.135419E-03   2.077135E-03
 Shift/esd:          -0.05          -0.05          -0.13          -0.19          -0.18          -0.05
 Background coef. sum(shift/error)**2 :      0.18

 CPU times for matrix build     2.56 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 445:      96.37 Time:    2.56 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:35 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  8325.5     0.0332 0.0441 0.0567 0.0623 0.0000 0.0000     0   0.194   0.952
 Powder totals     3830  8325.5     0.0332 0.0441 0.0567 0.0623 0.0000 0.0000     0   0.194

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 446 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.3255E+03 ( 5.1892E+01)
 Reduced CHI**2 =  2.190     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.1535
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5772E-03      3.24

 The value of the determinant is  5.0820*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:  2.086gm/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    1.591
             Sigmas  :                                        0.188
             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: 11.528gm/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  0.354079   -0.084
             Sigmas  :                            0.000258    0.064
             Shft/esd:                               -0.11    -0.11
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.306382  0.000000  0.250000   -0.011
             Sigmas  :        0.000428                        0.036
             Shft/esd:           -0.02                        -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:  4.019gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.669
             Sigmas  :                                        0.285
             Shft/esd:                                        -0.21
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.173
             Sigmas  :                                        0.460
             Shft/esd:                                         0.16
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.07
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.10031                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.08544                                                                                                       
 Sigmas   :   0.982854E-01                                                                                                   
 Shift/esd:      -0.84                                                                                                       
 Wt. Frac.:    0.19300                                                                                                       
 Sigmas   :   0.734051E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.73895                                                                                                       
 Sigmas   :   0.235008                                                                                                       
 Shift/esd:      -1.19                                                                                                       
 Wt. Frac.:    0.46036                                                                                                       
 Sigmas   :   0.866347E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.95167                                                                                                       
 Sigmas   :   0.458909                                                                                                       
 Shift/esd:      -0.76                                                                                                       
 Wt. Frac.:    0.24633                                                                                                       
 Sigmas   :   0.951755E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.70

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.32514                                                                                                       
 Sigmas   :   0.409596E-01                                                                                                   
 Shift/esd:       1.24                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.55

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.937508  8.937508  8.937508    90.000    90.000    90.000     713.920
 Sigmas   :  0.001513  0.001513  0.001513     0.000     0.000     0.000       0.362
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.923621  4.923621  4.923621    90.000    90.000    90.000     119.359
 Sigmas   :  0.000331  0.000331  0.000331     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744929  4.744929 12.961696    90.000    90.000   120.000     252.727
 Sigmas   :  0.000226  0.000226  0.001182     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589117  3.589117  5.176840    90.000    90.000    90.000      66.687
 Sigmas   :  0.000905  0.000905  0.002249     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    169.12

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.409466E+00  -1.540534E-01   2.046068E-01  -1.967988E-01  -3.291114E-02  -3.122926E-02
 Sigmas   :   3.990697E-03   7.511048E-03   6.875479E-03   6.411760E-03   5.948374E-03   5.615373E-03
 Shift/esd:          -0.20           0.04          -0.06           0.05           0.01           0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.890920E-02   5.350411E-02   6.838324E-02   1.217994E-02   1.765730E-02   1.459416E-02
 Sigmas   :   5.258506E-03   5.033620E-03   4.654050E-03   4.174686E-03   3.101439E-03   2.054565E-03
 Shift/esd:          -0.04          -0.05          -0.11          -0.14          -0.11          -0.02
 Background coef. sum(shift/error)**2 :      0.10

 CPU times for matrix build     2.54 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 446:      61.57 Time:    2.54 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:38 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  3830  8208.5     0.0330 0.0438 0.0555 0.0617 0.0000 0.0000     0   0.197   0.951
 Powder totals     3830  8208.5     0.0330 0.0438 0.0555 0.0617 0.0000 0.0000     0   0.197

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 447 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2085E+03 ( 5.0551E+01)
 Reduced CHI**2 =  2.160     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.1520
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6065E-03      3.22

 The value of the determinant is  5.3670*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:  2.089gm/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    1.602
             Sigmas  :                                        0.187
             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: 11.530gm/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  0.354055   -0.091
             Sigmas  :                            0.000256    0.063
             Shft/esd:                               -0.10    -0.11
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.306357  0.000000  0.250000   -0.017
             Sigmas  :        0.000424                        0.036
             Shft/esd:           -0.06                        -0.18
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.06
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:40 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    1.629
             Sigmas  :                                        0.278
             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    6.231
             Sigmas  :                                        0.457
             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 :      0.04
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10313                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.02107                                                                                                       
 Sigmas   :   0.925520E-01                                                                                                   
 Shift/esd:      -0.70                                                                                                       
 Wt. Frac.:    0.19232                                                                                                       
 Sigmas   :   0.711311E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.52882                                                                                                       
 Sigmas   :   0.218048                                                                                                       
 Shift/esd:      -0.96                                                                                                       
 Wt. Frac.:    0.45857                                                                                                       
 Sigmas   :   0.829212E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.69399                                                                                                       
 Sigmas   :   0.431422                                                                                                       
 Shift/esd:      -0.60                                                                                                       
 Wt. Frac.:    0.24598                                                                                                       
 Sigmas   :   0.920384E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.77

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.36540                                                                                                       
 Sigmas   :   0.409998E-01                                                                                                   
 Shift/esd:       0.98                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.96

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.933118  8.933118  8.933118    90.000    90.000    90.000     712.868
 Sigmas   :  0.001456  0.001456  0.001456     0.000     0.000     0.000       0.349
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.923433  4.923433  4.923433    90.000    90.000    90.000     119.345
 Sigmas   :  0.000329  0.000329  0.000329     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744766  4.744766 12.961355    90.000    90.000   120.000     252.703
 Sigmas   :  0.000225  0.000225  0.001172     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589114  3.589114  5.177076    90.000    90.000    90.000      66.690
 Sigmas   :  0.000896  0.000896  0.002227     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    119.58

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.408846E+00  -1.538355E-01   2.042109E-01  -1.965447E-01  -3.285911E-02  -3.106161E-02
 Sigmas   :   3.965210E-03   7.461872E-03   6.830162E-03   6.368395E-03   5.907522E-03   5.576763E-03
 Shift/esd:          -0.16           0.03          -0.06           0.04           0.01           0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.872107E-02   5.328215E-02   6.794588E-02   1.173040E-02   1.739500E-02   1.455615E-02
 Sigmas   :   5.221786E-03   4.998614E-03   4.621692E-03   4.145937E-03   3.079725E-03   2.040149E-03
 Shift/esd:          -0.04          -0.04          -0.09          -0.11          -0.09          -0.02
 Background coef. sum(shift/error)**2 :      0.06

 CPU times for matrix build     2.51 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 447:      43.30 Time:    2.51 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:40 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  8127.4     0.0328 0.0436 0.0545 0.0611 0.0000 0.0000     0   0.199   0.951
 Powder totals     3830  8127.4     0.0328 0.0436 0.0545 0.0611 0.0000 0.0000     0   0.199

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 448 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.1274E+03 ( 4.9621E+01)
 Reduced CHI**2 =  2.138     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.1510
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6149E-03      3.21

 The value of the determinant is  5.5593*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:  2.092gm/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    1.614
             Sigmas  :                                        0.187
             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: 11.532gm/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  0.354032   -0.097
             Sigmas  :                            0.000255    0.063
             Shft/esd:                               -0.09    -0.10
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.306327  0.000000  0.250000   -0.023
             Sigmas  :        0.000420                        0.036
             Shft/esd:           -0.07                        -0.16
 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:  4.020gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:43 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    1.602
             Sigmas  :                                        0.273
             Shft/esd:                                        -0.10
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.277
             Sigmas  :                                        0.456
             Shft/esd:                                         0.10
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10539                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.97158                                                                                                       
 Sigmas   :   0.885335E-01                                                                                                   
 Shift/esd:      -0.56                                                                                                       
 Wt. Frac.:    0.19171                                                                                                       
 Sigmas   :   0.695838E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.36893                                                                                                       
 Sigmas   :   0.206347                                                                                                       
 Shift/esd:      -0.77                                                                                                       
 Wt. Frac.:    0.45713                                                                                                       
 Sigmas   :   0.804017E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.50042                                                                                                       
 Sigmas   :   0.412338                                                                                                       
 Shift/esd:      -0.47                                                                                                       
 Wt. Frac.:    0.24577                                                                                                       
 Sigmas   :   0.899177E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.13

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.39721                                                                                                       
 Sigmas   :   0.411214E-01                                                                                                   
 Shift/esd:       0.77                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.60

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.929398  8.929398  8.929398    90.000    90.000    90.000     711.978
 Sigmas   :  0.001416  0.001416  0.001416     0.000     0.000     0.000       0.339
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.923345  4.923345  4.923345    90.000    90.000    90.000     119.339
 Sigmas   :  0.000328  0.000328  0.000328     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744639  4.744639 12.961064    90.000    90.000   120.000     252.684
 Sigmas   :  0.000224  0.000224  0.001166     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589118  3.589118  5.177326    90.000    90.000    90.000      66.693
 Sigmas   :  0.000890  0.000890  0.002211     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     87.71

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.408358E+00  -1.536518E-01   2.038581E-01  -1.963260E-01  -3.283326E-02  -3.092669E-02
 Sigmas   :   3.948034E-03   7.428346E-03   6.799288E-03   6.338733E-03   5.879318E-03   5.550025E-03
 Shift/esd:          -0.12           0.02          -0.05           0.03           0.00           0.02
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.854649E-02   5.309362E-02   6.758706E-02   1.137148E-02   1.718155E-02   1.452378E-02
 Sigmas   :   5.196241E-03   4.974291E-03   4.599308E-03   4.126078E-03   3.064646E-03   2.030130E-03
 Shift/esd:          -0.03          -0.04          -0.08          -0.09          -0.07          -0.02
 Background coef. sum(shift/error)**2 :      0.04

 CPU times for matrix build     2.53 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 448:      31.50 Time:    2.53 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:43 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  8069.1     0.0327 0.0434 0.0537 0.0607 0.0000 0.0000     0   0.200   0.950
 Powder totals     3830  8069.1     0.0327 0.0434 0.0537 0.0607 0.0000 0.0000     0   0.200

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 449 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.0691E+03 ( 4.8952E+01)
 Reduced CHI**2 =  2.123     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.1503
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6143E-03      3.21

 The value of the determinant is  5.6887*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:  2.095gm/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    1.624
             Sigmas  :                                        0.188
             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: 11.532gm/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  0.354011   -0.103
             Sigmas  :                            0.000254    0.062
             Shft/esd:                               -0.08    -0.09
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.306298  0.000000  0.250000   -0.028
             Sigmas  :        0.000418                        0.035
             Shft/esd:           -0.07                        -0.14
 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 :      0.04
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:45 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    1.583
             Sigmas  :                                        0.270
             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    6.311
             Sigmas  :                                        0.455
             Shft/esd:                                         0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10719                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.93342                                                                                                       
 Sigmas   :   0.856459E-01                                                                                                   
 Shift/esd:      -0.45                                                                                                       
 Wt. Frac.:    0.19122                                                                                                       
 Sigmas   :   0.685071E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.24582                                                                                                       
 Sigmas   :   0.197992                                                                                                       
 Shift/esd:      -0.62                                                                                                       
 Wt. Frac.:    0.45595                                                                                                       
 Sigmas   :   0.786350E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.35298                                                                                                       
 Sigmas   :   0.398673                                                                                                       
 Shift/esd:      -0.37                                                                                                       
 Wt. Frac.:    0.24564                                                                                                       
 Sigmas   :   0.884400E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.72

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.42237                                                                                                       
 Sigmas   :   0.412638E-01                                                                                                   
 Shift/esd:       0.61                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.37

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.926237  8.926237  8.926237    90.000    90.000    90.000     711.222
 Sigmas   :  0.001388  0.001388  0.001388     0.000     0.000     0.000       0.332
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.923309  4.923309  4.923309    90.000    90.000    90.000     119.336
 Sigmas   :  0.000328  0.000328  0.000328     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744539  4.744539 12.960812    90.000    90.000   120.000     252.668
 Sigmas   :  0.000224  0.000224  0.001161     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589123  3.589123  5.177571    90.000    90.000    90.000      66.696
 Sigmas   :  0.000886  0.000886  0.002200     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     64.93

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.407971E+00  -1.534949E-01   2.035488E-01  -1.961393E-01  -3.282579E-02  -3.082096E-02
 Sigmas   :   3.935948E-03   7.404775E-03   6.777362E-03   6.317785E-03   5.859123E-03   5.530867E-03
 Shift/esd:          -0.10           0.02          -0.05           0.03           0.00           0.02
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.838697E-02   5.293520E-02   6.729377E-02   1.108280E-02   1.700460E-02   1.449521E-02
 Sigmas   :   5.177824E-03   4.956782E-03   4.583243E-03   4.111841E-03   3.053779E-03   2.022911E-03
 Shift/esd:          -0.03          -0.03          -0.06          -0.07          -0.06          -0.01
 Background coef. sum(shift/error)**2 :      0.03

 CPU times for matrix build     2.48 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 449:      23.14 Time:    2.48 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:45 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  8026.6     0.0326 0.0433 0.0530 0.0604 0.0000 0.0000     0   0.201   0.949
 Powder totals     3830  8026.6     0.0326 0.0433 0.0530 0.0604 0.0000 0.0000     0   0.201

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 450 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.0266E+03 ( 4.8464E+01)
 Reduced CHI**2 =  2.112     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.1498
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6138E-03      3.21

 The value of the determinant is  5.7702*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:  2.097gm/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    1.633
             Sigmas  :                                        0.188
             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: 11.533gm/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  0.353991   -0.107
             Sigmas  :                            0.000254    0.062
             Shft/esd:                               -0.08    -0.08
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.306270  0.000000  0.250000   -0.032
             Sigmas  :        0.000416                        0.035
             Shft/esd:           -0.07                        -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 :      0.03
 Calculated unit cell formula weight:   611.766, density:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:48 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    1.570
             Sigmas  :                                        0.268
             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    6.336
             Sigmas  :                                        0.454
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10864                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.90381                                                                                                       
 Sigmas   :   0.835469E-01                                                                                                   
 Shift/esd:      -0.35                                                                                                       
 Wt. Frac.:    0.19082                                                                                                       
 Sigmas   :   0.677599E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.15003                                                                                                       
 Sigmas   :   0.191980                                                                                                       
 Shift/esd:      -0.50                                                                                                       
 Wt. Frac.:    0.45500                                                                                                       
 Sigmas   :   0.774082E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.23926                                                                                                       
 Sigmas   :   0.388740                                                                                                       
 Shift/esd:      -0.29                                                                                                       
 Wt. Frac.:    0.24555                                                                                                       
 Sigmas   :   0.874059E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.46

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.44232                                                                                                       
 Sigmas   :   0.414256E-01                                                                                                   
 Shift/esd:       0.48                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.23

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.923553  8.923553  8.923553    90.000    90.000    90.000     710.581
 Sigmas   :  0.001367  0.001367  0.001367     0.000     0.000     0.000       0.327
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:50:48 2012 Page  38

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.923301  4.923301  4.923301    90.000    90.000    90.000     119.335
 Sigmas   :  0.000328  0.000328  0.000328     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744460  4.744460 12.960589    90.000    90.000   120.000     252.656
 Sigmas   :  0.000223  0.000223  0.001158     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589130  3.589130  5.177800    90.000    90.000    90.000      66.700
 Sigmas   :  0.000884  0.000884  0.002191     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     47.94

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.407661E+00  -1.533602E-01   2.032798E-01  -1.959810E-01  -3.283069E-02  -3.073878E-02
 Sigmas   :   3.927458E-03   7.387854E-03   6.761714E-03   6.302743E-03   5.844513E-03   5.516947E-03
 Shift/esd:          -0.08           0.02          -0.04           0.03           0.00           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.824360E-02   5.280245E-02   6.705379E-02   1.084947E-02   1.685692E-02   1.446984E-02
 Sigmas   :   5.164392E-03   4.944017E-03   4.571592E-03   4.101532E-03   3.045875E-03   2.017651E-03
 Shift/esd:          -0.03          -0.03          -0.05          -0.06          -0.05          -0.01
 Background coef. sum(shift/error)**2 :      0.02

 CPU times for matrix build     2.51 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 450:      16.98 Time:    2.53 sec

----------------------------------------------
     Archiving SOD_30TNS.EXP as SOD_30TNS.O02
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 14:43:49 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 :
     HSTRY189 EXPGUI 1175 1177 (3 changes) -- 11/12/12 14:43:48                  
 Data for bank  1 read from file PRL77419_77424-0.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   16.4640   17.2110   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   0.0224
 Histogram no.  1 on file SOD_30TNS.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 =   0.03 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  891
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Nov 12 14:43:52 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_30TNS.EXP
 The last history record is :
     HSTRY190 POWPREF Win32  Nov 12 14:43:49 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 14:43:52 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 14:43:52 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  Nov 12 14:43:52 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
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 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      0.90   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
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:43:52 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  Nov 12 14:43:52 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
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:43:52 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.  : 0.14077E+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  Nov 12 14:43:52 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  3756  7242.7     0.0311 0.0382 0.0509 0.0494 0.0000 0.0000     0   0.219   0.960
 Powder totals     3756  7242.7     0.0311 0.0382 0.0509 0.0494 0.0000 0.0000     0   0.219

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 451 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.2427E+03 ( 4.0721E+01)
 Reduced CHI**2 =  1.943     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1497
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6184E-03      3.21

 The value of the determinant is  3.9957*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    1.616
             Sigmas  :                                        0.182
             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: 11.533gm/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  0.354235   -0.141
             Sigmas  :                            0.000247    0.059
             Shft/esd:                                0.99    -0.57
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.30

 O     (  2) Values  : 1.000  0.306940  0.000000  0.250000   -0.030
             Sigmas  :        0.000412                        0.034
             Shft/esd:            1.63                         0.09
 O        moved  0.00A     sum(shift/e.s.d)**2 :    2.65

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      3.96
 Calculated unit cell formula weight:   611.766, density:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:43:55 2012 Page  10


 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    1.491
             Sigmas  :                                        0.256
             Shft/esd:                                        -0.31
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.10

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.439
             Sigmas  :                                        0.437
             Shft/esd:                                         0.24
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.15
 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.:    0.11477                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.77908                                                                                                       
 Sigmas   :   0.788961E-01                                                                                                   
 Shift/esd:      -1.58                                                                                                       
 Wt. Frac.:    0.18839                                                                                                       
 Sigmas   :   0.678052E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.80030                                                                                                       
 Sigmas   :   0.181005                                                                                                       
 Shift/esd:      -1.93                                                                                                       
 Wt. Frac.:    0.45336                                                                                                       
 Sigmas   :   0.773365E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.73300                                                                                                       
 Sigmas   :   0.367846                                                                                                       
 Shift/esd:      -1.38                                                                                                       
 Wt. Frac.:    0.24348                                                                                                       
 Sigmas   :   0.876195E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      8.13

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.51043                                                                                                       
 Sigmas   :   0.400799E-01                                                                                                   
 Shift/esd:       1.70                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.89

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.921155  8.921155  8.921155    90.000    90.000    90.000     710.008
 Sigmas   :  0.001295  0.001295  0.001295     0.000     0.000     0.000       0.309
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:43:55 2012 Page  11

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922544  4.922544  4.922544    90.000    90.000    90.000     119.280
 Sigmas   :  0.000317  0.000317  0.000317     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743868  4.743868 12.959471    90.000    90.000   120.000     252.571
 Sigmas   :  0.000217  0.000217  0.001113     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589001  3.589001  5.176536    90.000    90.000    90.000      66.679
 Sigmas   :  0.000850  0.000850  0.002099     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    204.74

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.392822E+00  -1.748786E-01   1.968323E-01  -1.864088E-01  -2.140119E-02  -2.980939E-02
 Sigmas   :   3.844555E-03   7.168859E-03   6.497914E-03   6.066022E-03   5.635859E-03   5.293582E-03
 Shift/esd:          -3.86          -3.00          -0.99           1.58           2.03           0.18
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.109260E-02   2.337163E-02   3.618144E-02  -7.498844E-03   1.168104E-02   1.676103E-02
 Sigmas   :   5.024936E-03   4.964089E-03   4.655392E-03   4.062943E-03   2.951708E-03   1.944142E-03
 Shift/esd:          -3.41          -5.93          -6.63          -4.52          -1.75           1.18
 Background coef. sum(shift/error)**2 :    147.16

 CPU times for matrix build     2.77 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 451:     246.59 Time:    2.77 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:43:55 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  3756  6828.0     0.0302 0.0349 0.0480 0.0456 0.0000 0.0000     0   0.230   0.960
 Powder totals     3756  6828.0     0.0302 0.0349 0.0480 0.0456 0.0000 0.0000     0   0.230

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 452 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.8280E+03 ( 3.5918E+01)
 Reduced CHI**2 =  1.832     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1395
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6191E-03      3.21

 The value of the determinant is  4.3412*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:  2.101gm/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    1.613
             Sigmas  :                                        0.179
             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: 11.538gm/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  0.354342   -0.152
             Sigmas  :                            0.000239    0.057
             Shft/esd:                                0.45    -0.18
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.23

 O     (  2) Values  : 1.000  0.307241  0.000000  0.250000   -0.030
             Sigmas  :        0.000411                        0.033
             Shft/esd:            0.73                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.54

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.77
 Calculated unit cell formula weight:   611.766, density:  4.022gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:43:57 2012 Page  13


 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    1.435
             Sigmas  :                                        0.246
             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    6.484
             Sigmas  :                                        0.432
             Shft/esd:                                         0.10
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.11558                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.77000                                                                                                       
 Sigmas   :   0.710477E-01                                                                                                   
 Shift/esd:      -0.13                                                                                                       
 Wt. Frac.:    0.18875                                                                                                       
 Sigmas   :   0.614646E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.75351                                                                                                       
 Sigmas   :   0.159750                                                                                                       
 Shift/esd:      -0.29                                                                                                       
 Wt. Frac.:    0.45289                                                                                                       
 Sigmas   :   0.687981E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.65644                                                                                                       
 Sigmas   :   0.331778                                                                                                       
 Shift/esd:      -0.23                                                                                                       
 Wt. Frac.:    0.24277                                                                                                       
 Sigmas   :   0.796617E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.16

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.52660                                                                                                       
 Sigmas   :   0.390831E-01                                                                                                   
 Shift/esd:       0.41                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.17

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.919132  8.919132  8.919132    90.000    90.000    90.000     709.525
 Sigmas   :  0.001205  0.001205  0.001205     0.000     0.000     0.000       0.288
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922180  4.922180  4.922180    90.000    90.000    90.000     119.254
 Sigmas   :  0.000313  0.000313  0.000313     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743507  4.743507 12.958705    90.000    90.000   120.000     252.517
 Sigmas   :  0.000212  0.000212  0.001090     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588910  3.588910  5.176005    90.000    90.000    90.000      66.668
 Sigmas   :  0.000838  0.000838  0.002081     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     87.27

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.392567E+00  -1.749393E-01   1.968076E-01  -1.864535E-01  -2.129032E-02  -2.983293E-02
 Sigmas   :   3.734384E-03   6.963604E-03   6.310892E-03   5.890612E-03   5.472545E-03   5.141228E-03
 Shift/esd:          -0.07          -0.01           0.00          -0.01           0.02           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.098992E-02   2.316651E-02   3.594617E-02  -7.760826E-03   1.154490E-02   1.669390E-02
 Sigmas   :   4.879779E-03   4.820844E-03   4.520410E-03   3.945574E-03   2.866063E-03   1.888083E-03
 Shift/esd:          -0.02          -0.04          -0.05          -0.07          -0.05          -0.04
 Background coef. sum(shift/error)**2 :      0.02

 CPU times for matrix build     2.78 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 452:      34.26 Time:    2.78 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:43:57 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  3756  6753.5     0.0300 0.0347 0.0473 0.0452 0.0000 0.0000     0   0.232   0.959
 Powder totals     3756  6753.5     0.0300 0.0347 0.0473 0.0452 0.0000 0.0000     0   0.232

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 453 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.7535E+03 ( 3.5055E+01)
 Reduced CHI**2 =  1.812     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 =   0.6193E-03      3.21

 The value of the determinant is  4.3633*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    1.614
             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: 11.541gm/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  0.354388   -0.155
             Sigmas  :                            0.000236    0.056
             Shft/esd:                                0.19    -0.06
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.307367  0.000000  0.250000   -0.031
             Sigmas  :        0.000411                        0.033
             Shft/esd:            0.31                        -0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.10

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.14
 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    1.398
             Sigmas  :                                        0.239
             Shft/esd:                                        -0.16
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.502
             Sigmas  :                                        0.429
             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 :      0.03
 Calculated unit cell formula weight:   246.436, density:  6.138gm/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.:    0.11653                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.75497                                                                                                       
 Sigmas   :   0.698989E-01                                                                                                   
 Shift/esd:      -0.22                                                                                                       
 Wt. Frac.:    0.18868                                                                                                       
 Sigmas   :   0.609710E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.70118                                                                                                       
 Sigmas   :   0.156728                                                                                                       
 Shift/esd:      -0.33                                                                                                       
 Wt. Frac.:    0.45244                                                                                                       
 Sigmas   :   0.681045E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.58094                                                                                                       
 Sigmas   :   0.324273                                                                                                       
 Shift/esd:      -0.23                                                                                                       
 Wt. Frac.:    0.24235                                                                                                       
 Sigmas   :   0.785409E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.21

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.53958                                                                                                       
 Sigmas   :   0.390266E-01                                                                                                   
 Shift/esd:       0.33                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.11

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.917377  8.917377  8.917377    90.000    90.000    90.000     709.106
 Sigmas   :  0.001190  0.001190  0.001190     0.000     0.000     0.000       0.284
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922018  4.922018  4.922018    90.000    90.000    90.000     119.242
 Sigmas   :  0.000309  0.000309  0.000309     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743287  4.743287 12.958186    90.000    90.000   120.000     252.484
 Sigmas   :  0.000209  0.000209  0.001079     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588854  3.588854  5.175829    90.000    90.000    90.000      66.664
 Sigmas   :  0.000830  0.000830  0.002067     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     43.66

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.392354E+00  -1.749297E-01   1.966884E-01  -1.864238E-01  -2.123028E-02  -2.982217E-02
 Sigmas   :   3.715039E-03   6.927221E-03   6.277431E-03   5.858532E-03   5.442626E-03   5.113737E-03
 Shift/esd:          -0.06           0.00          -0.02           0.01           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.089059E-02   2.300108E-02   3.574254E-02  -7.962638E-03   1.143851E-02   1.665740E-02
 Sigmas   :   4.853426E-03   4.794919E-03   4.495904E-03   3.924429E-03   2.850511E-03   1.877893E-03
 Shift/esd:          -0.02          -0.03          -0.05          -0.05          -0.04          -0.02
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     2.78 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 453:      16.19 Time:    2.78 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  3756  6723.2     0.0299 0.0347 0.0467 0.0449 0.0000 0.0000     0   0.233   0.959
 Powder totals     3756  6723.2     0.0299 0.0347 0.0467 0.0449 0.0000 0.0000     0   0.233

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 454 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.7232E+03 ( 3.4704E+01)
 Reduced CHI**2 =  1.804     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1435
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6193E-03      3.21

 The value of the determinant is  4.4073*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:  2.104gm/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    1.617
             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: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354406   -0.156
             Sigmas  :                            0.000235    0.056
             Shft/esd:                                0.08    -0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.307416  0.000000  0.250000   -0.033
             Sigmas  :        0.000411                        0.032
             Shft/esd:            0.12                        -0.06
 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:  4.023gm/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    1.373
             Sigmas  :                                        0.236
             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    6.509
             Sigmas  :                                        0.428
             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:  6.138gm/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.:    0.11731                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.74204                                                                                                       
 Sigmas   :   0.690594E-01                                                                                                   
 Shift/esd:      -0.19                                                                                                       
 Wt. Frac.:    0.18855                                                                                                       
 Sigmas   :   0.606528E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.65820                                                                                                       
 Sigmas   :   0.154439                                                                                                       
 Shift/esd:      -0.28                                                                                                       
 Wt. Frac.:    0.45204                                                                                                       
 Sigmas   :   0.676091E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.52265                                                                                                       
 Sigmas   :   0.319065                                                                                                       
 Shift/esd:      -0.18                                                                                                       
 Wt. Frac.:    0.24210                                                                                                       
 Sigmas   :   0.778238E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.15

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.55001                                                                                                       
 Sigmas   :   0.390869E-01                                                                                                   
 Shift/esd:       0.27                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.07

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.915867  8.915867  8.915867    90.000    90.000    90.000     708.746
 Sigmas   :  0.001180  0.001180  0.001180     0.000     0.000     0.000       0.281
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921949  4.921949  4.921949    90.000    90.000    90.000     119.237
 Sigmas   :  0.000308  0.000308  0.000308     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743149  4.743149 12.957825    90.000    90.000   120.000     252.462
 Sigmas   :  0.000209  0.000209  0.001076     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588820  3.588820  5.175812    90.000    90.000    90.000      66.663
 Sigmas   :  0.000827  0.000827  0.002061     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     25.94

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.392169E+00  -1.748810E-01   1.965358E-01  -1.863589E-01  -2.120644E-02  -2.979737E-02
 Sigmas   :   3.707788E-03   6.913001E-03   6.264332E-03   5.845522E-03   5.430432E-03   5.102591E-03
 Shift/esd:          -0.05           0.01          -0.02           0.01           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.079192E-02   2.287233E-02   3.556946E-02  -8.121689E-03   1.134790E-02   1.663513E-02
 Sigmas   :   4.842740E-03   4.784459E-03   4.486112E-03   3.916017E-03   2.844260E-03   1.873733E-03
 Shift/esd:          -0.02          -0.03          -0.04          -0.04          -0.03          -0.01
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     2.78 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 454:       9.32 Time:    2.78 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:44:03 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  3756  6707.1     0.0299 0.0346 0.0464 0.0447 0.0000 0.0000     0   0.233   0.959
 Powder totals     3756  6707.1     0.0299 0.0346 0.0464 0.0447 0.0000 0.0000     0   0.233

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 455 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.7071E+03 ( 3.4518E+01)
 Reduced CHI**2 =  1.800     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1434
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6191E-03      3.21

 The value of the determinant is  4.4378*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:  2.105gm/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    1.620
             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: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354411   -0.158
             Sigmas  :                            0.000234    0.056
             Shft/esd:                                0.02    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307430  0.000000  0.250000   -0.035
             Sigmas  :        0.000411                        0.032
             Shft/esd:            0.03                        -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:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.356
             Sigmas  :                                        0.233
             Shft/esd:                                        -0.07
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.511
             Sigmas  :                                        0.427
             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 :      0.01
 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.:    0.11794                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.73152                                                                                                       
 Sigmas   :   0.684436E-01                                                                                                   
 Shift/esd:      -0.15                                                                                                       
 Wt. Frac.:    0.18842                                                                                                       
 Sigmas   :   0.604447E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.62369                                                                                                       
 Sigmas   :   0.152771                                                                                                       
 Shift/esd:      -0.23                                                                                                       
 Wt. Frac.:    0.45170                                                                                                       
 Sigmas   :   0.672802E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.47768                                                                                                       
 Sigmas   :   0.315333                                                                                                       
 Shift/esd:      -0.14                                                                                                       
 Wt. Frac.:    0.24194                                                                                                       
 Sigmas   :   0.773424E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.09

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.55828                                                                                                       
 Sigmas   :   0.391735E-01                                                                                                   
 Shift/esd:       0.21                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.04

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.914574  8.914574  8.914574    90.000    90.000    90.000     708.438
 Sigmas   :  0.001174  0.001174  0.001174     0.000     0.000     0.000       0.280
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921925  4.921925  4.921925    90.000    90.000    90.000     119.235
 Sigmas   :  0.000308  0.000308  0.000308     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743061  4.743061 12.957565    90.000    90.000   120.000     252.448
 Sigmas   :  0.000208  0.000208  0.001075     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588801  3.588801  5.175864    90.000    90.000    90.000      66.663
 Sigmas   :  0.000825  0.000825  0.002057     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     17.04

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.392015E+00  -1.748225E-01   1.963879E-01  -1.862876E-01  -2.119987E-02  -2.977165E-02
 Sigmas   :   3.704321E-03   6.906009E-03   6.257768E-03   5.838895E-03   5.424035E-03   5.096776E-03
 Shift/esd:          -0.04           0.01          -0.02           0.01           0.00           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.070196E-02   2.277166E-02   3.542761E-02  -8.247381E-03   1.127153E-02   1.661953E-02
 Sigmas   :   4.837099E-03   4.778938E-03   4.481008E-03   3.911650E-03   2.840988E-03   1.871520E-03
 Shift/esd:          -0.02          -0.02          -0.03          -0.03          -0.03          -0.01
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     2.77 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 455:       6.03 Time:    2.77 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:44:06 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  3756  6697.3     0.0299 0.0346 0.0461 0.0446 0.0000 0.0000     0   0.233   0.959
 Powder totals     3756  6697.3     0.0299 0.0346 0.0461 0.0446 0.0000 0.0000     0   0.233

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 456 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.6973E+03 ( 3.4404E+01)
 Reduced CHI**2 =  1.797     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 =   0.6190E-03      3.21

 The value of the determinant is  4.4536*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:  2.106gm/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    1.622
             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: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354410   -0.159
             Sigmas  :                            0.000234    0.056
             Shft/esd:                                0.00    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307429  0.000000  0.250000   -0.037
             Sigmas  :        0.000410                        0.032
             Shft/esd:            0.00                        -0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.345
             Sigmas  :                                        0.232
             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    6.511
             Sigmas  :                                        0.426
             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:  6.139gm/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.:    0.11845                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.72308                                                                                                       
 Sigmas   :   0.679894E-01                                                                                                   
 Shift/esd:      -0.12                                                                                                       
 Wt. Frac.:    0.18830                                                                                                       
 Sigmas   :   0.603093E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.59608                                                                                                       
 Sigmas   :   0.151570                                                                                                       
 Shift/esd:      -0.18                                                                                                       
 Wt. Frac.:    0.45141                                                                                                       
 Sigmas   :   0.670731E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.44277                                                                                                       
 Sigmas   :   0.312630                                                                                                       
 Shift/esd:      -0.11                                                                                                       
 Wt. Frac.:    0.24185                                                                                                       
 Sigmas   :   0.770178E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.06

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.56484                                                                                                       
 Sigmas   :   0.392701E-01                                                                                                   
 Shift/esd:       0.17                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.03

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.913472  8.913472  8.913472    90.000    90.000    90.000     708.175
 Sigmas   :  0.001169  0.001169  0.001169     0.000     0.000     0.000       0.279
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921920  4.921920  4.921920    90.000    90.000    90.000     119.235
 Sigmas   :  0.000308  0.000308  0.000308     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743002  4.743002 12.957376    90.000    90.000   120.000     252.438
 Sigmas   :  0.000208  0.000208  0.001074     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588791  3.588791  5.175942    90.000    90.000    90.000      66.663
 Sigmas   :  0.000824  0.000824  0.002053     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     11.73

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.391889E+00  -1.747666E-01   1.962555E-01  -1.862213E-01  -2.120214E-02  -2.974937E-02
 Sigmas   :   3.702588E-03   6.901918E-03   6.254206E-03   5.835010E-03   5.420277E-03   5.093277E-03
 Shift/esd:          -0.03           0.01          -0.02           0.01           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.062238E-02   2.269109E-02   3.531192E-02  -8.347874E-03   1.120744E-02   1.660738E-02
 Sigmas   :   4.833713E-03   4.775611E-03   4.478007E-03   3.909078E-03   2.839023E-03   1.870170E-03
 Shift/esd:          -0.02          -0.02          -0.03          -0.03          -0.02          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.81 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 456:       4.12 Time:    2.83 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:44:09 2012 Page  27


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3756  6690.9     0.0299 0.0345 0.0459 0.0445 0.0000 0.0000     0   0.233   0.958
 Powder totals     3756  6690.9     0.0299 0.0345 0.0459 0.0445 0.0000 0.0000     0   0.233

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 457 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.6909E+03 ( 3.4329E+01)
 Reduced CHI**2 =  1.795     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 =   0.6189E-03      3.21

 The value of the determinant is  4.4620*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:  2.106gm/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    1.624
             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: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354406   -0.160
             Sigmas  :                            0.000234    0.056
             Shft/esd:                               -0.02    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307423  0.000000  0.250000   -0.039
             Sigmas  :        0.000410                        0.032
             Shft/esd:           -0.02                        -0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:44:11 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    1.336
             Sigmas  :                                        0.231
             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    6.510
             Sigmas  :                                        0.426
             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:  6.139gm/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.:    0.11885                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.71636                                                                                                       
 Sigmas   :   0.676410E-01                                                                                                   
 Shift/esd:      -0.10                                                                                                       
 Wt. Frac.:    0.18821                                                                                                       
 Sigmas   :   0.602119E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.57404                                                                                                       
 Sigmas   :   0.150656                                                                                                       
 Shift/esd:      -0.15                                                                                                       
 Wt. Frac.:    0.45116                                                                                                       
 Sigmas   :   0.669255E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.41552                                                                                                       
 Sigmas   :   0.310614                                                                                                       
 Shift/esd:      -0.09                                                                                                       
 Wt. Frac.:    0.24178                                                                                                       
 Sigmas   :   0.767886E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57004                                                                                                       
 Sigmas   :   0.393537E-01                                                                                                   
 Shift/esd:       0.13                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.912537  8.912537  8.912537    90.000    90.000    90.000     707.952
 Sigmas   :  0.001166  0.001166  0.001166     0.000     0.000     0.000       0.278
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:44:11 2012 Page  29

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921925  4.921925  4.921925    90.000    90.000    90.000     119.235
 Sigmas   :  0.000308  0.000308  0.000308     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742963  4.742963 12.957232    90.000    90.000   120.000     252.431
 Sigmas   :  0.000208  0.000208  0.001074     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588785  3.588785  5.176026    90.000    90.000    90.000      66.664
 Sigmas   :  0.000823  0.000823  0.002049     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      8.25

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.391787E+00  -1.747174E-01   1.961417E-01  -1.861634E-01  -2.120824E-02  -2.973120E-02
 Sigmas   :   3.701653E-03   6.899528E-03   6.252043E-03   5.832653E-03   5.417862E-03   5.091040E-03
 Shift/esd:          -0.03           0.01          -0.02           0.01           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.055376E-02   2.262617E-02   3.521810E-02  -8.428574E-03   1.115392E-02   1.659750E-02
 Sigmas   :   4.831518E-03   4.773470E-03   4.476110E-03   3.907457E-03   2.837761E-03   1.869293E-03
 Shift/esd:          -0.01          -0.01          -0.02          -0.02          -0.02          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.78 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 457:       2.88 Time:    2.78 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:44:11 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  3756  6686.5     0.0298 0.0345 0.0457 0.0444 0.0000 0.0000     0   0.234   0.958
 Powder totals     3756  6686.5     0.0298 0.0345 0.0457 0.0444 0.0000 0.0000     0   0.234

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 458 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.6865E+03 ( 3.4278E+01)
 Reduced CHI**2 =  1.794     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1426
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6187E-03      3.21

 The value of the determinant is  4.4641*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:  2.107gm/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    1.625
             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: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354402   -0.161
             Sigmas  :                            0.000234    0.055
             Shft/esd:                               -0.02    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307415  0.000000  0.250000   -0.040
             Sigmas  :        0.000409                        0.032
             Shft/esd:           -0.02                        -0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:44:14 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    1.331
             Sigmas  :                                        0.230
             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    6.508
             Sigmas  :                                        0.426
             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:  6.138gm/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.:    0.11917                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.71097                                                                                                       
 Sigmas   :   0.673756E-01                                                                                                   
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.18813                                                                                                       
 Sigmas   :   0.601453E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.55635                                                                                                       
 Sigmas   :   0.149976                                                                                                       
 Shift/esd:      -0.12                                                                                                       
 Wt. Frac.:    0.45096                                                                                                       
 Sigmas   :   0.668303E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.39404                                                                                                       
 Sigmas   :   0.309109                                                                                                       
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.24174                                                                                                       
 Sigmas   :   0.766295E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.03

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57419                                                                                                       
 Sigmas   :   0.394307E-01                                                                                                   
 Shift/esd:       0.11                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.911744  8.911744  8.911744    90.000    90.000    90.000     707.763
 Sigmas   :  0.001163  0.001163  0.001163     0.000     0.000     0.000       0.277
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921933  4.921933  4.921933    90.000    90.000    90.000     119.236
 Sigmas   :  0.000309  0.000309  0.000309     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742935  4.742935 12.957121    90.000    90.000   120.000     252.426
 Sigmas   :  0.000208  0.000208  0.001073     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588782  3.588782  5.176106    90.000    90.000    90.000      66.665
 Sigmas   :  0.000822  0.000822  0.002047     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      5.84

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.391705E+00  -1.746746E-01   1.960449E-01  -1.861136E-01  -2.121604E-02  -2.971647E-02
 Sigmas   :   3.701138E-03   6.898082E-03   6.250728E-03   5.831182E-03   5.416266E-03   5.089548E-03
 Shift/esd:          -0.02           0.01          -0.02           0.01           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.049500E-02   2.257342E-02   3.514172E-02  -8.493680E-03   1.110945E-02   1.658941E-02
 Sigmas   :   4.830038E-03   4.772037E-03   4.474870E-03   3.906399E-03   2.836916E-03   1.868698E-03
 Shift/esd:          -0.01          -0.01          -0.02          -0.02          -0.02           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.78 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 458:       2.03 Time:    2.78 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:44:14 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  3756  6683.3     0.0298 0.0345 0.0455 0.0443 0.0000 0.0000     0   0.234   0.958
 Powder totals     3756  6683.3     0.0298 0.0345 0.0455 0.0443 0.0000 0.0000     0   0.234

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 459 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.6833E+03 ( 3.4242E+01)
 Reduced CHI**2 =  1.793     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1425
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6186E-03      3.21

 The value of the determinant is  4.4618*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:  2.108gm/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    1.626
             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: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354396   -0.162
             Sigmas  :                            0.000234    0.055
             Shft/esd:                               -0.02    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307407  0.000000  0.250000   -0.041
             Sigmas  :        0.000409                        0.032
             Shft/esd:           -0.02                        -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:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:44:17 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    1.327
             Sigmas  :                                        0.230
             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    6.506
             Sigmas  :                                        0.425
             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:  6.138gm/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.:    0.11944                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.70662                                                                                                       
 Sigmas   :   0.671730E-01                                                                                                   
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.18806                                                                                                       
 Sigmas   :   0.601014E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.54204                                                                                                       
 Sigmas   :   0.149477                                                                                                       
 Shift/esd:      -0.10                                                                                                       
 Wt. Frac.:    0.45079                                                                                                       
 Sigmas   :   0.667754E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.37691                                                                                                       
 Sigmas   :   0.307978                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.24171                                                                                                       
 Sigmas   :   0.765203E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57754                                                                                                       
 Sigmas   :   0.395022E-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    :  8.911075  8.911075  8.911075    90.000    90.000    90.000     707.604
 Sigmas   :  0.001161  0.001161  0.001161     0.000     0.000     0.000       0.277
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921942  4.921942  4.921942    90.000    90.000    90.000     119.237
 Sigmas   :  0.000309  0.000309  0.000309     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742915  4.742915 12.957032    90.000    90.000   120.000     252.422
 Sigmas   :  0.000208  0.000208  0.001073     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588780  3.588780  5.176178    90.000    90.000    90.000      66.666
 Sigmas   :  0.000822  0.000822  0.002045     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.14

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.391638E+00  -1.746381E-01   1.959634E-01  -1.860714E-01  -2.122402E-02  -2.970430E-02
 Sigmas   :   3.700898E-03   6.897228E-03   6.249943E-03   5.830311E-03   5.415220E-03   5.088576E-03
 Shift/esd:          -0.02           0.01          -0.01           0.01           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.044525E-02   2.253030E-02   3.507935E-02  -8.546392E-03   1.107248E-02   1.658257E-02
 Sigmas   :   4.829030E-03   4.771051E-03   4.474034E-03   3.905682E-03   2.836330E-03   1.868280E-03
 Shift/esd:          -0.01          -0.01          -0.01          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.78 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 459:       1.44 Time:    2.78 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  3756  6681.2     0.0298 0.0345 0.0454 0.0442 0.0000 0.0000     0   0.234   0.958
 Powder totals     3756  6681.2     0.0298 0.0345 0.0454 0.0442 0.0000 0.0000     0   0.234

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 460 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.6812E+03 ( 3.4217E+01)
 Reduced CHI**2 =  1.793     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.1424
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6184E-03      3.21

 The value of the determinant is  4.4587*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:  2.108gm/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    1.626
             Sigmas  :                                        0.178
             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: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354392   -0.163
             Sigmas  :                            0.000234    0.055
             Shft/esd:                               -0.02    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307400  0.000000  0.250000   -0.042
             Sigmas  :        0.000409                        0.032
             Shft/esd:           -0.02                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.324
             Sigmas  :                                        0.229
             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    6.504
             Sigmas  :                                        0.425
             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:  6.138gm/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.:    0.11965                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.70314                                                                                                       
 Sigmas   :   0.670128E-01                                                                                                   
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.18801                                                                                                       
 Sigmas   :   0.600679E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.53054                                                                                                       
 Sigmas   :   0.149084                                                                                                       
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.45065                                                                                                       
 Sigmas   :   0.667347E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.36330                                                                                                       
 Sigmas   :   0.307104                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.24169                                                                                                       
 Sigmas   :   0.764398E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.58020                                                                                                       
 Sigmas   :   0.395618E-01                                                                                                   
 Shift/esd:       0.07                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.910510  8.910510  8.910510    90.000    90.000    90.000     707.469
 Sigmas   :  0.001160  0.001160  0.001160     0.000     0.000     0.000       0.276
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921950  4.921950  4.921950    90.000    90.000    90.000     119.237
 Sigmas   :  0.000309  0.000309  0.000309     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742900  4.742900 12.956963    90.000    90.000   120.000     252.419
 Sigmas   :  0.000209  0.000209  0.001073     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588779  3.588779  5.176242    90.000    90.000    90.000      66.667
 Sigmas   :  0.000821  0.000821  0.002043     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.93

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.391583E+00  -1.746071E-01   1.958947E-01  -1.860360E-01  -2.123210E-02  -2.969497E-02
 Sigmas   :   3.700794E-03   6.896737E-03   6.249496E-03   5.829795E-03   5.414541E-03   5.087941E-03
 Shift/esd:          -0.01           0.00          -0.01           0.01           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.040306E-02   2.249492E-02   3.502845E-02  -8.589271E-03   1.104182E-02   1.657686E-02
 Sigmas   :   4.828350E-03   4.770380E-03   4.473477E-03   3.905208E-03   2.835942E-03   1.868002E-03
 Shift/esd:          -0.01          -0.01          -0.01          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.75 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 460:       1.02 Time:    2.75 sec
1Sodalite                                                                    Version        Nov 12 14:45:50 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_30TNS.EXP
 The last history record is :
     HSTRY192 BKGEDIT 1.45 1177 -- Mon Nov 12 2:45 pm GMT Standard Time 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 14:45:50 2012 Page   2


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

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

 The equivalent positions are:

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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 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 0.3544   2-0.2   3
 O       2 O          18 2(100)  1.0000   0 0.3074   4 0.0000   0 0.2500   0 0.0   5

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

 The equivalent positions are:

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.3   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.5   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.910510   8.910510   8.910510   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   :   1.25949E-02   8   1.25949E-02   9   1.25949E-02   A  -3.06509E-10   0  -3.06509E-10   0  -3.06509E-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   
    4.921950   4.921950   4.921950   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   :   4.12787E-02   B   4.12787E-02   C   4.12787E-02   D  -1.00455E-09   0  -1.00455E-09   0  -1.00455E-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   
    4.742900   4.742900  12.956963   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   :   5.92722E-02   E   5.92722E-02   F   5.95653E-03  10   5.92722E-02  11  -7.92010E-10   0  -7.92010E-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   
    3.588779   3.588779   5.176242   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   :   7.76438E-02  12   7.76438E-02  13   3.73225E-02  14  -1.88953E-09   0  -1.31005E-09   0  -1.31005E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:    1.7031      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.5305      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    7.3633      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.5802      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 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.  : 0.14010E+01   0-0.21655E+00   0 0.22451E+00   0-0.19687E+00   0-0.16108E-01   0-0.39341E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.69795E-01   0 0.28865E-01   0 0.35138E-01   0-0.41980E-02   0-0.10314E-01   0-0.24420E-02   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.11303E-01   0 0.35770E-02   0 0.81720E-02   0 0.15462E-01   0 0.17051E-01   0 0.49520E-02   0

 The constraint matrix has     24 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:45:50 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  3756  11037.     0.0383 0.0367 0.0487 0.0469 0.0000 0.0000     0   0.142   0.958
 Powder totals     3756  11037.     0.0383 0.0367 0.0487 0.0469 0.0000 0.0000     0   0.142

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 461 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1037E+04 ( 8.4400E+01)
 Reduced CHI**2 =  2.952     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  1.2094
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1366E-02      2.86

 The value of the determinant is  4.1559*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:  2.108gm/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    1.894
             Sigmas  :                                        0.213
             Shft/esd:                                         1.25
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    1.57

 Atomic parameter sum(shift/error)**2 for phase 2 :      1.57
 Calculated unit cell formula weight:   828.800, density: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354324   -0.007
             Sigmas  :                            0.000297    0.064
             Shft/esd:                               -0.23     2.45
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    6.06

 O     (  2) Values  : 1.000  0.308439  0.000000  0.250000    0.138
             Sigmas  :        0.000499                        0.024
             Shft/esd:            2.08                         7.40
 O        moved  0.00A     sum(shift/e.s.d)**2 :   59.06

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :     65.12
 Calculated unit cell formula weight:   611.766, density:  4.025gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.736
             Sigmas  :                                        0.249
             Shft/esd:                                         1.65
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    2.73

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.621
             Sigmas  :                                        0.517
             Shft/esd:                                         0.23
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 4 :      2.78
 Calculated unit cell formula weight:   246.436, density:  6.138gm/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.:    0.10793                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.91917                                                                                                       
 Sigmas   :   0.804944E-01                                                                                                   
 Shift/esd:       2.68                                                                                                       
 Wt. Frac.:    0.19111                                                                                                       
 Sigmas   :   0.648361E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.07740                                                                                                       
 Sigmas   :   0.175188                                                                                                       
 Shift/esd:       3.12                                                                                                       
 Wt. Frac.:    0.44670                                                                                                       
 Sigmas   :   0.712463E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.58776                                                                                                       
 Sigmas   :   0.344263                                                                                                       
 Shift/esd:       3.56                                                                                                       
 Wt. Frac.:    0.25427                                                                                                       
 Sigmas   :   0.760127E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     29.60

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.48777                                                                                                       
 Sigmas   :   0.461060E-01                                                                                                   
 Shift/esd:      -2.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      4.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.910852  8.910852  8.910852    90.000    90.000    90.000     707.551
 Sigmas   :  0.001482  0.001482  0.001482     0.000     0.000     0.000       0.353
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921930  4.921930  4.921930    90.000    90.000    90.000     119.236
 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    :  4.742932  4.742932 12.956935    90.000    90.000   120.000     252.422
 Sigmas   :  0.000266  0.000266  0.001376     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588770  3.588770  5.177054    90.000    90.000    90.000      66.677
 Sigmas   :  0.001037  0.001037  0.002571     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.24

 CPU times for matrix build     2.69 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 461:     312.19 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:45:53 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  3756  8778.4     0.0342 0.0350 0.0507 0.0464 0.0000 0.0000     0   0.178   0.958
 Powder totals     3756  8778.4     0.0342 0.0350 0.0507 0.0464 0.0000 0.0000     0   0.178

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 462 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.7784E+03 ( 5.8276E+01)
 Reduced CHI**2 =  2.348     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.7826
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1220E-02      2.91

 The value of the determinant is  3.5113*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:  2.108gm/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    1.989
             Sigmas  :                                        0.201
             Shft/esd:                                         0.47
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.22

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.22
 Calculated unit cell formula weight:   828.800, density: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354329    0.120
             Sigmas  :                            0.000274    0.063
             Shft/esd:                                0.02     2.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    4.03

 O     (  2) Values  : 1.000  0.309171  0.000000  0.250000    0.260
             Sigmas  :        0.000491                        0.025
             Shft/esd:            1.49                         4.88
 O        moved  0.00A     sum(shift/e.s.d)**2 :   26.05

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :     30.08
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.902
             Sigmas  :                                        0.239
             Shft/esd:                                         0.70
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.48

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.634
             Sigmas  :                                        0.440
             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 :      0.49
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.10669                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.93011                                                                                                       
 Sigmas   :   0.819990E-01                                                                                                   
 Shift/esd:       0.13                                                                                                       
 Wt. Frac.:    0.18999                                                                                                       
 Sigmas   :   0.653810E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.19383                                                                                                       
 Sigmas   :   0.181342                                                                                                       
 Shift/esd:       0.64                                                                                                       
 Wt. Frac.:    0.45004                                                                                                       
 Sigmas   :   0.724637E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.65344                                                                                                       
 Sigmas   :   0.358858                                                                                                       
 Shift/esd:       0.18                                                                                                       
 Wt. Frac.:    0.25328                                                                                                       
 Sigmas   :   0.784315E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.46

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.48347                                                                                                       
 Sigmas   :   0.411639E-01                                                                                                   
 Shift/esd:      -0.10                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.911280  8.911280  8.911280    90.000    90.000    90.000     707.653
 Sigmas   :  0.001405  0.001405  0.001405     0.000     0.000     0.000       0.335
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:45:55 2012 Page  14

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921906  4.921906  4.921906    90.000    90.000    90.000     119.234
 Sigmas   :  0.000346  0.000346  0.000346     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742955  4.742955 12.956972    90.000    90.000   120.000     252.425
 Sigmas   :  0.000236  0.000236  0.001234     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588755  3.588755  5.177546    90.000    90.000    90.000      66.682
 Sigmas   :  0.000881  0.000881  0.002170     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.49

 CPU times for matrix build     2.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 462:     124.27 Time:    2.69 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:45:55 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  3756  8024.5     0.0327 0.0343 0.0516 0.0464 0.0000 0.0000     0   0.195   0.958
 Powder totals     3756  8024.5     0.0327 0.0343 0.0516 0.0464 0.0000 0.0000     0   0.195

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 463 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.0245E+03 ( 4.9557E+01)
 Reduced CHI**2 =  2.146     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.5547
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1237E-02      2.91

 The value of the determinant is  3.4647*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:  2.108gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.027
             Sigmas  :                                        0.199
             Shft/esd:                                         0.19
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.04
 Calculated unit cell formula weight:   828.800, density: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354364    0.202
             Sigmas  :                            0.000269    0.066
             Shft/esd:                                0.13     1.26
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.60

 O     (  2) Values  : 1.000  0.309613  0.000000  0.250000    0.332
             Sigmas  :        0.000503                        0.026
             Shft/esd:            0.88                         2.73
 O        moved  0.00A     sum(shift/e.s.d)**2 :    8.22

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      9.82
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.995
             Sigmas  :                                        0.243
             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    6.624
             Sigmas  :                                        0.425
             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 :      0.15
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.10637                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.93177                                                                                                       
 Sigmas   :   0.793893E-01                                                                                                   
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.18958                                                                                                       
 Sigmas   :   0.631416E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.22645                                                                                                       
 Sigmas   :   0.177154                                                                                                       
 Shift/esd:       0.18                                                                                                       
 Wt. Frac.:    0.45105                                                                                                       
 Sigmas   :   0.704479E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.67000                                                                                                       
 Sigmas   :   0.349967                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.25300                                                                                                       
 Sigmas   :   0.762866E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.48060                                                                                                       
 Sigmas   :   0.393438E-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    :  8.911674  8.911674  8.911674    90.000    90.000    90.000     707.747
 Sigmas   :  0.001347  0.001347  0.001347     0.000     0.000     0.000       0.321
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921889  4.921889  4.921889    90.000    90.000    90.000     119.233
 Sigmas   :  0.000334  0.000334  0.000334     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742969  4.742969 12.957044    90.000    90.000   120.000     252.428
 Sigmas   :  0.000227  0.000227  0.001191     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588747  3.588747  5.177834    90.000    90.000    90.000      66.686
 Sigmas   :  0.000851  0.000851  0.002091     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.20

 CPU times for matrix build     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 463:      40.52 Time:    2.72 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:45:58 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  3756  7777.3     0.0322 0.0340 0.0513 0.0464 0.0000 0.0000     0   0.200   0.958
 Powder totals     3756  7777.3     0.0322 0.0340 0.0513 0.0464 0.0000 0.0000     0   0.200

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 464 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.7773E+03 ( 4.6699E+01)
 Reduced CHI**2 =  2.080     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.4427
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1256E-02      2.90

 The value of the determinant is  3.4575*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:  2.108gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.046
             Sigmas  :                                        0.200
             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: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354405    0.247
             Sigmas  :                            0.000271    0.068
             Shft/esd:                                0.15     0.66
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.46

 O     (  2) Values  : 1.000  0.309854  0.000000  0.250000    0.370
             Sigmas  :        0.000519                        0.027
             Shft/esd:            0.46                         1.37
 O        moved  0.00A     sum(shift/e.s.d)**2 :    2.10

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      2.56
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.060
             Sigmas  :                                        0.248
             Shft/esd:                                         0.26
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.615
             Sigmas  :                                        0.422
             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 :      0.07
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10617                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.93468                                                                                                       
 Sigmas   :   0.785427E-01                                                                                                   
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.18952                                                                                                       
 Sigmas   :   0.623584E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.23624                                                                                                       
 Sigmas   :   0.175643                                                                                                       
 Shift/esd:       0.06                                                                                                       
 Wt. Frac.:    0.45093                                                                                                       
 Sigmas   :   0.697339E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.69903                                                                                                       
 Sigmas   :   0.347976                                                                                                       
 Shift/esd:       0.08                                                                                                       
 Wt. Frac.:    0.25338                                                                                                       
 Sigmas   :   0.756747E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.47882                                                                                                       
 Sigmas   :   0.387079E-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    :  8.912006  8.912006  8.912006    90.000    90.000    90.000     707.826
 Sigmas   :  0.001329  0.001329  0.001329     0.000     0.000     0.000       0.317
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921877  4.921877  4.921877    90.000    90.000    90.000     119.232
 Sigmas   :  0.000331  0.000331  0.000331     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742975  4.742975 12.957118    90.000    90.000   120.000     252.430
 Sigmas   :  0.000225  0.000225  0.001186     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588745  3.588745  5.177985    90.000    90.000    90.000      66.688
 Sigmas   :  0.000845  0.000845  0.002071     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.81

 CPU times for matrix build     2.73 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 464:      10.85 Time:    2.73 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:01 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  3756  7710.8     0.0320 0.0339 0.0511 0.0464 0.0000 0.0000     0   0.202   0.958
 Powder totals     3756  7710.8     0.0320 0.0339 0.0511 0.0464 0.0000 0.0000     0   0.202

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 465 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.7108E+03 ( 4.5930E+01)
 Reduced CHI**2 =  2.062     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.3951
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1268E-02      2.90

 The value of the determinant is  3.4426*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:  2.107gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.056
             Sigmas  :                                        0.200
             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: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354438    0.270
             Sigmas  :                            0.000273    0.070
             Shft/esd:                                0.12     0.32
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 O     (  2) Values  : 1.000  0.309974  0.000000  0.250000    0.387
             Sigmas  :        0.000530                        0.028
             Shft/esd:            0.23                         0.64
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.46

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.57
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.108
             Sigmas  :                                        0.252
             Shft/esd:                                         0.19
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.610
             Sigmas  :                                        0.421
             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 :      0.04
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10605                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.93685                                                                                                       
 Sigmas   :   0.784402E-01                                                                                                   
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.18952                                                                                                       
 Sigmas   :   0.622069E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.23933                                                                                                       
 Sigmas   :   0.175323                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.45064                                                                                                       
 Sigmas   :   0.695644E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.72273                                                                                                       
 Sigmas   :   0.349021                                                                                                       
 Shift/esd:       0.07                                                                                                       
 Wt. Frac.:    0.25378                                                                                                       
 Sigmas   :   0.757754E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.47768                                                                                                       
 Sigmas   :   0.385177E-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    :  8.912278  8.912278  8.912278    90.000    90.000    90.000     707.891
 Sigmas   :  0.001324  0.001324  0.001324     0.000     0.000     0.000       0.316
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921870  4.921870  4.921870    90.000    90.000    90.000     119.231
 Sigmas   :  0.000330  0.000330  0.000330     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742979  4.742979 12.957180    90.000    90.000   120.000     252.431
 Sigmas   :  0.000225  0.000225  0.001190     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588746  3.588746  5.178059    90.000    90.000    90.000      66.689
 Sigmas   :  0.000844  0.000844  0.002066     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.53

 CPU times for matrix build     2.69 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 465:       2.64 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:04 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  3756  7694.4     0.0320 0.0339 0.0509 0.0464 0.0000 0.0000     0   0.202   0.958
 Powder totals     3756  7694.4     0.0320 0.0339 0.0509 0.0464 0.0000 0.0000     0   0.202

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 466 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6944E+03 ( 4.5740E+01)
 Reduced CHI**2 =  2.058     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.3740
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1275E-02      2.89

 The value of the determinant is  3.4258*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:  2.107gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.062
             Sigmas  :                                        0.201
             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: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354460    0.280
             Sigmas  :                            0.000275    0.071
             Shft/esd:                                0.08     0.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.310029  0.000000  0.250000    0.395
             Sigmas  :        0.000536                        0.028
             Shft/esd:            0.10                         0.28
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.12
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.143
             Sigmas  :                                        0.255
             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    6.606
             Sigmas  :                                        0.421
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10598                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.93820                                                                                                       
 Sigmas   :   0.784956E-01                                                                                                   
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.18951                                                                                                       
 Sigmas   :   0.622059E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.24127                                                                                                       
 Sigmas   :   0.175274                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.45045                                                                                                       
 Sigmas   :   0.695181E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.73851                                                                                                       
 Sigmas   :   0.350469                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.25406                                                                                                       
 Sigmas   :   0.760062E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.47690                                                                                                       
 Sigmas   :   0.384542E-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    :  8.912499  8.912499  8.912499    90.000    90.000    90.000     707.943
 Sigmas   :  0.001324  0.001324  0.001324     0.000     0.000     0.000       0.315
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921865  4.921865  4.921865    90.000    90.000    90.000     119.231
 Sigmas   :  0.000330  0.000330  0.000330     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742981  4.742981 12.957228    90.000    90.000   120.000     252.433
 Sigmas   :  0.000226  0.000226  0.001193     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588746  3.588746  5.178092    90.000    90.000    90.000      66.689
 Sigmas   :  0.000844  0.000844  0.002067     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.35

 CPU times for matrix build     2.69 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 466:       0.68 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:06 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  3756  7690.4     0.0320 0.0338 0.0508 0.0464 0.0000 0.0000     0   0.202   0.958
 Powder totals     3756  7690.4     0.0320 0.0338 0.0508 0.0464 0.0000 0.0000     0   0.202

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 467 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6904E+03 ( 4.5694E+01)
 Reduced CHI**2 =  2.057     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.3645
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1279E-02      2.89

 The value of the determinant is  3.4120*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:  2.107gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.065
             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: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354474    0.285
             Sigmas  :                            0.000275    0.072
             Shft/esd:                                0.05     0.07
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.310054  0.000000  0.250000    0.399
             Sigmas  :        0.000539                        0.028
             Shft/esd:            0.05                         0.12
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:09 2012 Page  28


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.167
             Sigmas  :                                        0.258
             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    6.603
             Sigmas  :                                        0.421
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10592                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.93903                                                                                                       
 Sigmas   :   0.785513E-01                                                                                                   
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.18950                                                                                                       
 Sigmas   :   0.622200E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.24306                                                                                                       
 Sigmas   :   0.175264                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.45036                                                                                                       
 Sigmas   :   0.694916E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.74847                                                                                                       
 Sigmas   :   0.351610                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.25422                                                                                                       
 Sigmas   :   0.761992E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.47636                                                                                                       
 Sigmas   :   0.384208E-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    :  8.912681  8.912681  8.912681    90.000    90.000    90.000     707.987
 Sigmas   :  0.001324  0.001324  0.001324     0.000     0.000     0.000       0.315
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921862  4.921862  4.921862    90.000    90.000    90.000     119.231
 Sigmas   :  0.000330  0.000330  0.000330     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742983  4.742983 12.957261    90.000    90.000   120.000     252.434
 Sigmas   :  0.000226  0.000226  0.001195     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588746  3.588746  5.178106    90.000    90.000    90.000      66.689
 Sigmas   :  0.000846  0.000846  0.002069     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.23

 CPU times for matrix build     2.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 467:       0.21 Time:    2.69 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:09 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  3756  7689.4     0.0320 0.0338 0.0508 0.0464 0.0000 0.0000     0   0.202   0.958
 Powder totals     3756  7689.4     0.0320 0.0338 0.0508 0.0464 0.0000 0.0000     0   0.202

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 468 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6894E+03 ( 4.5682E+01)
 Reduced CHI**2 =  2.057     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.3604
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1281E-02      2.89

 The value of the determinant is  3.4009*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:  2.107gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.066
             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: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354483    0.287
             Sigmas  :                            0.000275    0.072
             Shft/esd:                                0.03     0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.310064  0.000000  0.250000    0.400
             Sigmas  :        0.000540                        0.029
             Shft/esd:            0.02                         0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.182
             Sigmas  :                                        0.259
             Shft/esd:                                         0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.602
             Sigmas  :                                        0.421
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10589                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.93961                                                                                                       
 Sigmas   :   0.785917E-01                                                                                                   
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.18949                                                                                                       
 Sigmas   :   0.622303E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.24471                                                                                                       
 Sigmas   :   0.175287                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.45031                                                                                                       
 Sigmas   :   0.694810E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.75487                                                                                                       
 Sigmas   :   0.352416                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.25431                                                                                                       
 Sigmas   :   0.763365E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.47595                                                                                                       
 Sigmas   :   0.384035E-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    :  8.912828  8.912828  8.912828    90.000    90.000    90.000     708.022
 Sigmas   :  0.001324  0.001324  0.001324     0.000     0.000     0.000       0.315
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921859  4.921859  4.921859    90.000    90.000    90.000     119.231
 Sigmas   :  0.000330  0.000330  0.000330     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742985  4.742985 12.957287    90.000    90.000   120.000     252.434
 Sigmas   :  0.000226  0.000226  0.001196     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588745  3.588745  5.178110    90.000    90.000    90.000      66.689
 Sigmas   :  0.000846  0.000846  0.002071     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.15

 CPU times for matrix build     2.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 468:       0.09 Time:    2.69 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:12 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  3756  7689.0     0.0320 0.0338 0.0508 0.0464 0.0000 0.0000     0   0.202   0.958
 Powder totals     3756  7689.0     0.0320 0.0338 0.0508 0.0464 0.0000 0.0000     0   0.202

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 469 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6890E+03 ( 4.5677E+01)
 Reduced CHI**2 =  2.056     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.3586
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1282E-02      2.89

 The value of the determinant is  3.3934*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:  2.107gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.067
             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: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354488    0.288
             Sigmas  :                            0.000276    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  0.310069  0.000000  0.250000    0.401
             Sigmas  :        0.000540                        0.029
             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:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:14 2012 Page  34


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.193
             Sigmas  :                                        0.260
             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    6.601
             Sigmas  :                                        0.422
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10586                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.94007                                                                                                       
 Sigmas   :   0.786157E-01                                                                                                   
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.18948                                                                                                       
 Sigmas   :   0.622326E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.24623                                                                                                       
 Sigmas   :   0.175300                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.45030                                                                                                       
 Sigmas   :   0.694690E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.75914                                                                                                       
 Sigmas   :   0.352945                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.25437                                                                                                       
 Sigmas   :   0.764244E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.47563                                                                                                       
 Sigmas   :   0.383886E-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    :  8.912951  8.912951  8.912951    90.000    90.000    90.000     708.051
 Sigmas   :  0.001324  0.001324  0.001324     0.000     0.000     0.000       0.316
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921858  4.921858  4.921858    90.000    90.000    90.000     119.230
 Sigmas   :  0.000330  0.000330  0.000330     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742987  4.742987 12.957305    90.000    90.000   120.000     252.435
 Sigmas   :  0.000226  0.000226  0.001197     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588745  3.588745  5.178107    90.000    90.000    90.000      66.689
 Sigmas   :  0.000847  0.000847  0.002072     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.10

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 469:       0.05 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:14 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  3756  7688.9     0.0320 0.0338 0.0508 0.0465 0.0000 0.0000     0   0.202   0.958
 Powder totals     3756  7688.9     0.0320 0.0338 0.0508 0.0465 0.0000 0.0000     0   0.202

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 470 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6889E+03 ( 4.5676E+01)
 Reduced CHI**2 =  2.056     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2270 R(F**2) =  0.3578
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1283E-02      2.89

 The value of the determinant is  3.3884*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:  2.107gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.067
             Sigmas  :                                        0.202
             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: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354491    0.289
             Sigmas  :                            0.000276    0.072
             Shft/esd:                                0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.310071  0.000000  0.250000    0.401
             Sigmas  :        0.000541                        0.029
             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:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:17 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    2.199
             Sigmas  :                                        0.261
             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    6.600
             Sigmas  :                                        0.422
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10583                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.94045                                                                                                       
 Sigmas   :   0.786312E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.18947                                                                                                       
 Sigmas   :   0.622315E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.24758                                                                                                       
 Sigmas   :   0.175313                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.45029                                                                                                       
 Sigmas   :   0.694592E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.76215                                                                                                       
 Sigmas   :   0.353298                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.25440                                                                                                       
 Sigmas   :   0.764805E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.47535                                                                                                       
 Sigmas   :   0.383767E-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    :  8.913051  8.913051  8.913051    90.000    90.000    90.000     708.075
 Sigmas   :  0.001324  0.001324  0.001324     0.000     0.000     0.000       0.316
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:17 2012 Page  38

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921856  4.921856  4.921856    90.000    90.000    90.000     119.230
 Sigmas   :  0.000330  0.000330  0.000330     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742988  4.742988 12.957319    90.000    90.000   120.000     252.435
 Sigmas   :  0.000226  0.000226  0.001197     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588745  3.588745  5.178103    90.000    90.000    90.000      66.689
 Sigmas   :  0.000848  0.000848  0.002073     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.07

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 470:       0.03 Time:    2.70 sec

----------------------------------------------
     Archiving SOD_30TNS.EXP as SOD_30TNS.O05
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 14:46:30 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 :
     HSTRY194 EXPGUI 1175 1177 (24 changes) -- 11/12/12 14:46:28                 
 Data for bank  1 read from file PRL77419_77424-0.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   16.4640   17.2110   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   0.0224
 Histogram no.  1 on file SOD_30TNS.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  =  8.913051  8.913051  8.913051  angles =    90.000    90.000    90.000
  volume =     708.075
 Lattice parameters for phase 2 are:
  a,b,c  =  4.921856  4.921856  4.921856  angles =    90.000    90.000    90.000
  volume =     119.230
 Lattice parameters for phase 3 are:
  a,b,c  =  4.742988  4.742988 12.957319  angles =    90.000    90.000   120.000
  volume =     252.435
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588745  3.588745  5.178103  angles =    90.000    90.000    90.000
  volume =      66.689
 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  4254
 Number of reflections generated for phase 1 is  1122
 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  2070
 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 14:46:31 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_30TNS.EXP
 The last history record is :
     HSTRY195 POWPREF Win32  Nov 12 14:46:30 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 14:46:31 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 14:46:31 2012 Page   3


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 2.1   1

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3545   2 0.3   3
 O       2 O          18 2(100)  1.0000   0 0.3101   4 0.0000   0 0.2500   0 0.4   5

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:31 2012 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 2.2   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.6   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   
    8.913051   8.913051   8.913051   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   :   1.25877E-02   8   1.25877E-02   9   1.25877E-02   A  -3.06334E-10   0  -3.06334E-10   0  -3.06334E-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   
    4.921856   4.921856   4.921856   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   :   4.12802E-02   B   4.12802E-02   C   4.12802E-02   D  -1.00459E-09   0  -1.00459E-09   0  -1.00459E-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   
    4.742988   4.742988  12.957319   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   :   5.92700E-02   E   5.92700E-02   F   5.95621E-03  10   5.92700E-02  11  -7.91974E-10   0  -7.91974E-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   
    3.588745   3.588745   5.178103   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   :   7.76452E-02  12   7.76452E-02  13   3.72957E-02  14  -1.88957E-09   0  -1.30959E-09   0  -1.30959E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:    1.9405      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.2476      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    8.7622      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.4754      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.  : 0.14010E+01   0-0.21655E+00   0 0.22451E+00   0-0.19687E+00   0-0.16108E-01   0-0.39341E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.69795E-01   0 0.28865E-01   0 0.35138E-01   0-0.41980E-02   0-0.10314E-01   0-0.24420E-02   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.11303E-01   0 0.35770E-02   0 0.81720E-02   0 0.15462E-01   0 0.17051E-01   0 0.49520E-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  3756  8683.3     0.0340 0.0361 0.0521 0.0499 0.0000 0.0000     0   0.185   0.970
 Powder totals     3756  8683.3     0.0340 0.0361 0.0521 0.0499 0.0000 0.0000     0   0.185

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 471 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.6833E+03 ( 5.7176E+01)
 Reduced CHI**2 =  2.322     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3735
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2125E-02      2.67

 The value of the determinant is  5.6921*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:  2.107gm/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    1.991
             Sigmas  :                                        0.214
             Shft/esd:                                        -0.35
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.13
 Calculated unit cell formula weight:   828.800, density: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354637    0.303
             Sigmas  :                            0.000292    0.077
             Shft/esd:                                0.50     0.19
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.28

 O     (  2) Values  : 1.000  0.309679  0.000000  0.250000    0.393
             Sigmas  :        0.000573                        0.030
             Shft/esd:           -0.68                        -0.28
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.55

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.83
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.034
             Sigmas  :                                        0.277
             Shft/esd:                                        -0.60
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.35

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.385
             Sigmas  :                                        0.447
             Shft/esd:                                        -0.48
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.23

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.59
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.83629E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.51609                                                                                                       
 Sigmas   :   0.761884E-01                                                                                                   
 Shift/esd:       7.55                                                                                                       
 Wt. Frac.:    0.19414                                                                                                       
 Sigmas   :   0.473733E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.19845                                                                                                       
 Sigmas   :   0.145763                                                                                                       
 Shift/esd:      13.38                                                                                                       
 Wt. Frac.:    0.46693                                                                                                       
 Sigmas   :   0.442538E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.1280                                                                                                       
 Sigmas   :   0.348872                                                                                                       
 Shift/esd:       6.78                                                                                                       
 Wt. Frac.:    0.25530                                                                                                       
 Sigmas   :   0.596052E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :    282.19

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.04217                                                                                                       
 Sigmas   :   0.315724E-01                                                                                                   
 Shift/esd:     -13.72                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    188.28

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.913277  8.913277  8.913277    90.000    90.000    90.000     708.129
 Sigmas   :  0.000803  0.000803  0.000803     0.000     0.000     0.000       0.191
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921798  4.921798  4.921798    90.000    90.000    90.000     119.226
 Sigmas   :  0.000351  0.000351  0.000351     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743097  4.743097 12.957060    90.000    90.000   120.000     252.442
 Sigmas   :  0.000240  0.000240  0.001269     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588320  3.588320  5.179400    90.000    90.000    90.000      66.690
 Sigmas   :  0.000899  0.000899  0.002197     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      7.10

 CPU times for matrix build     2.31 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 471:     480.34 Time:    2.31 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:33 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  3756  9538.5     0.0356 0.0367 0.0590 0.0527 0.0000 0.0000     0   0.162   0.970
 Powder totals     3756  9538.5     0.0356 0.0367 0.0590 0.0527 0.0000 0.0000     0   0.162

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 472 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.5385E+03 ( 6.7066E+01)
 Reduced CHI**2 =  2.551     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3401
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1304E-02      2.88

 The value of the determinant is  3.6872*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:  2.106gm/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    1.959
             Sigmas  :                                        0.238
             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: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354718    0.305
             Sigmas  :                            0.000330    0.088
             Shft/esd:                                0.25     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 O     (  2) Values  : 1.000  0.309520  0.000000  0.250000    0.392
             Sigmas  :        0.000639                        0.034
             Shft/esd:           -0.25                        -0.04
 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 :      0.12
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.931
             Sigmas  :                                        0.307
             Shft/esd:                                        -0.34
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.262
             Sigmas  :                                        0.508
             Shft/esd:                                        -0.24
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.17
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.76872E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.76361                                                                                                       
 Sigmas   :   0.123349                                                                                                       
 Shift/esd:       2.01                                                                                                       
 Wt. Frac.:    0.19601                                                                                                       
 Sigmas   :   0.703367E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.01724                                                                                                       
 Sigmas   :   0.276273                                                                                                       
 Shift/esd:       2.96                                                                                                       
 Wt. Frac.:    0.47207                                                                                                       
 Sigmas   :   0.763566E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.0945                                                                                                       
 Sigmas   :   0.547261                                                                                                       
 Shift/esd:       1.77                                                                                                       
 Wt. Frac.:    0.25506                                                                                                       
 Sigmas   :   0.859737E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     15.93

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.04147                                                                                                       
 Sigmas   :   0.330637E-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    :  8.913570  8.913570  8.913570    90.000    90.000    90.000     708.199
 Sigmas   :  0.001192  0.001192  0.001192     0.000     0.000     0.000       0.284
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921767  4.921767  4.921767    90.000    90.000    90.000     119.224
 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    :  4.743168  4.743168 12.956885    90.000    90.000   120.000     252.446
 Sigmas   :  0.000272  0.000272  0.001435     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588109  3.588109  5.180032    90.000    90.000    90.000      66.690
 Sigmas   :  0.001023  0.001023  0.002483     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.28

 CPU times for matrix build     2.34 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 472:      18.21 Time:    2.34 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:35 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  3756  8224.6     0.0331 0.0354 0.0542 0.0497 0.0000 0.0000     0   0.191   0.970
 Powder totals     3756  8224.6     0.0331 0.0354 0.0542 0.0497 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 473 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2246E+03 ( 5.1872E+01)
 Reduced CHI**2 =  2.200     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3708
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1094E-02      2.96

 The value of the determinant is  3.1826*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:  2.106gm/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    1.949
             Sigmas  :                                        0.199
             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: 11.543gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354750    0.305
             Sigmas  :                            0.000278    0.074
             Shft/esd:                                0.11     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.309465  0.000000  0.250000    0.391
             Sigmas  :        0.000537                        0.029
             Shft/esd:           -0.10                         0.00
 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:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.885
             Sigmas  :                                        0.254
             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    6.205
             Sigmas  :                                        0.426
             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 :      0.05
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.76818E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.76877                                                                                                       
 Sigmas   :   0.119241                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.19623                                                                                                       
 Sigmas   :   0.679271E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.02565                                                                                                       
 Sigmas   :   0.280162                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.47217                                                                                                       
 Sigmas   :   0.773613E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.0897                                                                                                       
 Sigmas   :   0.520374                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.25477                                                                                                       
 Sigmas   :   0.817230E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.04067                                                                                                       
 Sigmas   :   0.306770E-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    :  8.913828  8.913828  8.913828    90.000    90.000    90.000     708.260
 Sigmas   :  0.001107  0.001107  0.001107     0.000     0.000     0.000       0.264
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921754  4.921754  4.921754    90.000    90.000    90.000     119.223
 Sigmas   :  0.000335  0.000335  0.000335     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743206  4.743206 12.956799    90.000    90.000   120.000     252.448
 Sigmas   :  0.000230  0.000230  0.001213     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588028  3.588028  5.180256    90.000    90.000    90.000      66.690
 Sigmas   :  0.000860  0.000860  0.002082     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.12

 CPU times for matrix build     2.31 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 473:       0.74 Time:    2.31 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:38 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  3756  8222.1     0.0331 0.0354 0.0542 0.0497 0.0000 0.0000     0   0.191   0.970
 Powder totals     3756  8222.1     0.0331 0.0354 0.0542 0.0497 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 474 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2221E+03 ( 5.1842E+01)
 Reduced CHI**2 =  2.199     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3713
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1092E-02      2.96

 The value of the determinant is  3.2156*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:  2.106gm/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    1.945
             Sigmas  :                                        0.198
             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: 11.544gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354766    0.306
             Sigmas  :                            0.000278    0.074
             Shft/esd:                                0.06     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309441  0.000000  0.250000    0.392
             Sigmas  :        0.000536                        0.029
             Shft/esd:           -0.04                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.862
             Sigmas  :                                        0.250
             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    6.174
             Sigmas  :                                        0.423
             Shft/esd:                                        -0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.76778E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.77142                                                                                                       
 Sigmas   :   0.119297                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.19632                                                                                                       
 Sigmas   :   0.679164E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.03156                                                                                                       
 Sigmas   :   0.280401                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.47224                                                                                                       
 Sigmas   :   0.773777E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.0906                                                                                                       
 Sigmas   :   0.518068                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.25466                                                                                                       
 Sigmas   :   0.813313E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.04007                                                                                                       
 Sigmas   :   0.306521E-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    :  8.914052  8.914052  8.914052    90.000    90.000    90.000     708.314
 Sigmas   :  0.001107  0.001107  0.001107     0.000     0.000     0.000       0.264
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921746  4.921746  4.921746    90.000    90.000    90.000     119.222
 Sigmas   :  0.000334  0.000334  0.000334     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743229  4.743229 12.956753    90.000    90.000   120.000     252.450
 Sigmas   :  0.000230  0.000230  0.001213     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587989  3.587989  5.180346    90.000    90.000    90.000      66.690
 Sigmas   :  0.000855  0.000855  0.002067     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.65

 CPU times for matrix build     2.34 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 474:       0.31 Time:    2.34 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:40 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  3756  8221.1     0.0331 0.0354 0.0542 0.0496 0.0000 0.0000     0   0.191   0.970
 Powder totals     3756  8221.1     0.0331 0.0354 0.0542 0.0496 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 475 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2211E+03 ( 5.1831E+01)
 Reduced CHI**2 =  2.199     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3714
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1090E-02      2.96

 The value of the determinant is  3.2321*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:  2.106gm/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    1.943
             Sigmas  :                                        0.197
             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: 11.544gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354773    0.306
             Sigmas  :                            0.000277    0.074
             Shft/esd:                                0.03     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309431  0.000000  0.250000    0.392
             Sigmas  :        0.000536                        0.029
             Shft/esd:           -0.02                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:42 2012 Page  22


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.849
             Sigmas  :                                        0.248
             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    6.157
             Sigmas  :                                        0.421
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.76743E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.77329                                                                                                       
 Sigmas   :   0.119339                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.19636                                                                                                       
 Sigmas   :   0.679063E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.03656                                                                                                       
 Sigmas   :   0.280551                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.47229                                                                                                       
 Sigmas   :   0.773770E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.0933                                                                                                       
 Sigmas   :   0.516951                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.25460                                                                                                       
 Sigmas   :   0.811257E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.03957                                                                                                       
 Sigmas   :   0.306324E-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    :  8.914248  8.914248  8.914248    90.000    90.000    90.000     708.360
 Sigmas   :  0.001107  0.001107  0.001107     0.000     0.000     0.000       0.264
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921741  4.921741  4.921741    90.000    90.000    90.000     119.222
 Sigmas   :  0.000333  0.000333  0.000333     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743244  4.743244 12.956729    90.000    90.000   120.000     252.451
 Sigmas   :  0.000230  0.000230  0.001213     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587970  3.587970  5.180378    90.000    90.000    90.000      66.690
 Sigmas   :  0.000852  0.000852  0.002059     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.43

 CPU times for matrix build     2.33 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 475:       0.17 Time:    2.33 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:42 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  3756  8220.6     0.0331 0.0354 0.0542 0.0496 0.0000 0.0000     0   0.191   0.970
 Powder totals     3756  8220.6     0.0331 0.0354 0.0542 0.0496 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 476 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2206E+03 ( 5.1826E+01)
 Reduced CHI**2 =  2.199     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3714
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1090E-02      2.96

 The value of the determinant is  3.2397*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:  2.106gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.941
             Sigmas  :                                        0.197
             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: 11.544gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354778    0.306
             Sigmas  :                            0.000277    0.074
             Shft/esd:                                0.02     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309427  0.000000  0.250000    0.392
             Sigmas  :        0.000536                        0.029
             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:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.843
             Sigmas  :                                        0.247
             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    6.147
             Sigmas  :                                        0.420
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.76714E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.77471                                                                                                       
 Sigmas   :   0.119385                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.19639                                                                                                       
 Sigmas   :   0.679045E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.04067                                                                                                       
 Sigmas   :   0.280693                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.47232                                                                                                       
 Sigmas   :   0.773816E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.0964                                                                                                       
 Sigmas   :   0.516464                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.25457                                                                                                       
 Sigmas   :   0.810218E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.03916                                                                                                       
 Sigmas   :   0.306183E-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    :  8.914418  8.914418  8.914418    90.000    90.000    90.000     708.401
 Sigmas   :  0.001107  0.001107  0.001107     0.000     0.000     0.000       0.264
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921737  4.921737  4.921737    90.000    90.000    90.000     119.222
 Sigmas   :  0.000333  0.000333  0.000333     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743254  4.743254 12.956718    90.000    90.000   120.000     252.452
 Sigmas   :  0.000230  0.000230  0.001213     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587961  3.587961  5.180383    90.000    90.000    90.000      66.689
 Sigmas   :  0.000850  0.000850  0.002056     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.31

 CPU times for matrix build     2.33 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 476:       0.11 Time:    2.33 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:45 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  3756  8220.3     0.0331 0.0354 0.0543 0.0496 0.0000 0.0000     0   0.191   0.970
 Powder totals     3756  8220.3     0.0331 0.0354 0.0543 0.0496 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 477 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2203E+03 ( 5.1822E+01)
 Reduced CHI**2 =  2.199     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3713
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1089E-02      2.96

 The value of the determinant is  3.2439*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:  2.106gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.941
             Sigmas  :                                        0.197
             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: 11.544gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354780    0.307
             Sigmas  :                            0.000277    0.074
             Shft/esd:                                0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309426  0.000000  0.250000    0.392
             Sigmas  :        0.000536                        0.029
             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:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:47 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    1.840
             Sigmas  :                                        0.247
             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    6.143
             Sigmas  :                                        0.420
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.76689E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.77586                                                                                                       
 Sigmas   :   0.119420                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.19641                                                                                                       
 Sigmas   :   0.679001E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.04419                                                                                                       
 Sigmas   :   0.280781                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.47235                                                                                                       
 Sigmas   :   0.773764E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.0996                                                                                                       
 Sigmas   :   0.516252                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.25456                                                                                                       
 Sigmas   :   0.809636E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.03882                                                                                                       
 Sigmas   :   0.306040E-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    :  8.914567  8.914567  8.914567    90.000    90.000    90.000     708.436
 Sigmas   :  0.001108  0.001108  0.001108     0.000     0.000     0.000       0.264
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921735  4.921735  4.921735    90.000    90.000    90.000     119.222
 Sigmas   :  0.000333  0.000333  0.000333     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743261  4.743261 12.956717    90.000    90.000   120.000     252.452
 Sigmas   :  0.000230  0.000230  0.001213     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587956  3.587956  5.180376    90.000    90.000    90.000      66.689
 Sigmas   :  0.000850  0.000850  0.002054     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.23

 CPU times for matrix build     2.31 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 477:       0.08 Time:    2.31 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:47 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  3756  8220.2     0.0331 0.0354 0.0543 0.0496 0.0000 0.0000     0   0.191   0.970
 Powder totals     3756  8220.2     0.0331 0.0354 0.0543 0.0496 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 478 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2202E+03 ( 5.1820E+01)
 Reduced CHI**2 =  2.198     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3713
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1089E-02      2.96

 The value of the determinant is  3.2462*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:  2.106gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.940
             Sigmas  :                                        0.197
             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: 11.544gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354782    0.307
             Sigmas  :                            0.000277    0.074
             Shft/esd:                                0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309427  0.000000  0.250000    0.392
             Sigmas  :        0.000536                        0.029
             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:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:49 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    1.838
             Sigmas  :                                        0.246
             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    6.140
             Sigmas  :                                        0.420
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.76666E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.77685                                                                                                       
 Sigmas   :   0.119450                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.19642                                                                                                       
 Sigmas   :   0.678963E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.04728                                                                                                       
 Sigmas   :   0.280854                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.47237                                                                                                       
 Sigmas   :   0.773704E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.1026                                                                                                       
 Sigmas   :   0.516194                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.25454                                                                                                       
 Sigmas   :   0.809317E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.03851                                                                                                       
 Sigmas   :   0.305918E-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    :  8.914697  8.914697  8.914697    90.000    90.000    90.000     708.467
 Sigmas   :  0.001108  0.001108  0.001108     0.000     0.000     0.000       0.264
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921733  4.921733  4.921733    90.000    90.000    90.000     119.221
 Sigmas   :  0.000333  0.000333  0.000333     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743266  4.743266 12.956719    90.000    90.000   120.000     252.453
 Sigmas   :  0.000230  0.000230  0.001213     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587953  3.587953  5.180364    90.000    90.000    90.000      66.689
 Sigmas   :  0.000849  0.000849  0.002053     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.17

 CPU times for matrix build     2.31 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 478:       0.06 Time:    2.31 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:49 2012 Page  33


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3756  8220.0     0.0331 0.0354 0.0543 0.0496 0.0000 0.0000     0   0.191   0.970
 Powder totals     3756  8220.0     0.0331 0.0354 0.0543 0.0496 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 479 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2200E+03 ( 5.1818E+01)
 Reduced CHI**2 =  2.198     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3713
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1089E-02      2.96

 The value of the determinant is  3.2479*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:  2.105gm/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    1.939
             Sigmas  :                                        0.197
             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: 11.544gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354783    0.307
             Sigmas  :                            0.000277    0.074
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309427  0.000000  0.250000    0.392
             Sigmas  :        0.000536                        0.029
             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:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:52 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    1.837
             Sigmas  :                                        0.246
             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    6.139
             Sigmas  :                                        0.420
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.76646E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.77769                                                                                                       
 Sigmas   :   0.119473                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.19643                                                                                                       
 Sigmas   :   0.678910E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.04992                                                                                                       
 Sigmas   :   0.280901                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.47239                                                                                                       
 Sigmas   :   0.773610E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.1054                                                                                                       
 Sigmas   :   0.516204                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.25454                                                                                                       
 Sigmas   :   0.809132E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.03826                                                                                                       
 Sigmas   :   0.305792E-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    :  8.914809  8.914809  8.914809    90.000    90.000    90.000     708.494
 Sigmas   :  0.001108  0.001108  0.001108     0.000     0.000     0.000       0.264
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:46:52 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921731  4.921731  4.921731    90.000    90.000    90.000     119.221
 Sigmas   :  0.000333  0.000333  0.000333     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743270  4.743270 12.956723    90.000    90.000   120.000     252.454
 Sigmas   :  0.000230  0.000230  0.001213     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587951  3.587951  5.180352    90.000    90.000    90.000      66.689
 Sigmas   :  0.000849  0.000849  0.002052     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.13

 CPU times for matrix build     2.33 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 479:       0.04 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  3756  8219.9     0.0331 0.0354 0.0543 0.0497 0.0000 0.0000     0   0.191   0.970
 Powder totals     3756  8219.9     0.0331 0.0354 0.0543 0.0497 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 480 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2199E+03 ( 5.1817E+01)
 Reduced CHI**2 =  2.198     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3712
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1089E-02      2.96

 The value of the determinant is  3.2483*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:  2.105gm/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    1.939
             Sigmas  :                                        0.197
             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: 11.544gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354783    0.307
             Sigmas  :                            0.000277    0.074
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309428  0.000000  0.250000    0.392
             Sigmas  :        0.000536                        0.029
             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:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.836
             Sigmas  :                                        0.246
             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    6.139
             Sigmas  :                                        0.419
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.76629E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.77841                                                                                                       
 Sigmas   :   0.119499                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.19643                                                                                                       
 Sigmas   :   0.678903E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.05222                                                                                                       
 Sigmas   :   0.280972                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.47240                                                                                                       
 Sigmas   :   0.773610E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.1080                                                                                                       
 Sigmas   :   0.516272                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.25454                                                                                                       
 Sigmas   :   0.809059E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.03803                                                                                                       
 Sigmas   :   0.305720E-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    :  8.914908  8.914908  8.914908    90.000    90.000    90.000     708.518
 Sigmas   :  0.001108  0.001108  0.001108     0.000     0.000     0.000       0.264
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921730  4.921730  4.921730    90.000    90.000    90.000     119.221
 Sigmas   :  0.000333  0.000333  0.000333     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743273  4.743273 12.956729    90.000    90.000   120.000     252.454
 Sigmas   :  0.000230  0.000230  0.001213     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587951  3.587951  5.180340    90.000    90.000    90.000      66.689
 Sigmas   :  0.000849  0.000849  0.002052     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.10

 CPU times for matrix build     2.30 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 480:       0.03 Time:    2.30 sec

----------------------------------------------
     Archiving SOD_30TNS.EXP as SOD_30TNS.O07
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 14:47:01 2012 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue 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_30TNS.EXP
 The last history record is :
     HSTRY197 EXPGUI 1175 1177 (2 changes) -- 11/12/12 14:47:01                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:01 2012 Page   2


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

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

 The equivalent positions are:

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   0 3.4   0
 O-2     2 O1         24    1    1.0000   0 0.1521   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 1.9   1

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3548   2 0.3   3
 O       2 O          18 2(100)  1.0000   0 0.3094   4 0.0000   0 0.2500   0 0.4   5

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
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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 1.8   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.1   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   
    8.914908   8.914908   8.914908   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   :   1.25825E-02   8   1.25825E-02   9   1.25825E-02   A  -3.06206E-10   0  -3.06206E-10   0  -3.06206E-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   
    4.921730   4.921730   4.921730   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   :   4.12824E-02   B   4.12824E-02   C   4.12824E-02   D  -1.00464E-09   0  -1.00464E-09   0  -1.00464E-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   
    4.743273   4.743273  12.956729   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   :   5.92628E-02   E   5.92628E-02   F   5.95675E-03  10   5.92628E-02  11  -7.91962E-10   0  -7.91962E-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   
    3.587951   3.587951   5.180340   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   :   7.76796E-02  12   7.76796E-02  13   3.72635E-02  14  -1.89041E-09   0  -1.30931E-09   0  -1.30931E-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:    2.7784      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    9.0522      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    12.108      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.0380      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  19 7.451E+00   0 0.000E+00   0 4.410E+00  1A
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      0.000  0      0.000  0      1.000 12
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 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:
 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.  : 0.14010E+01   0-0.21655E+00   0 0.22451E+00   0-0.19687E+00   0-0.16108E-01   0-0.39341E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.69795E-01   0 0.28865E-01   0 0.35138E-01   0-0.41980E-02   0-0.10314E-01   0-0.24420E-02   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.11303E-01   0 0.35770E-02   0 0.81720E-02   0 0.15462E-01   0 0.17051E-01   0 0.49520E-02   0

 The constraint matrix has     26 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  3756  8219.8     0.0331 0.0354 0.0543 0.0497 0.0000 0.0000     0   0.191   0.970
 Powder totals     3756  8219.8     0.0331 0.0354 0.0543 0.0497 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 481 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2198E+03 ( 5.1853E+01)
 Reduced CHI**2 =  2.200     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3712
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2478E-03      3.61

 The value of the determinant is  1.9941*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:  2.105gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.058
             Sigmas  :                                        0.197
             Shft/esd:                                         0.61
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.37

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.37
 Calculated unit cell formula weight:   828.800, density: 11.544gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354451    0.266
             Sigmas  :                            0.000280    0.075
             Shft/esd:                               -1.19    -0.54
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.71

 O     (  2) Values  : 1.000  0.310278  0.000000  0.250000    0.406
             Sigmas  :        0.000543                        0.029
             Shft/esd:            1.56                         0.49
 O        moved  0.00A     sum(shift/e.s.d)**2 :    2.68

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      4.39
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.164
             Sigmas  :                                        0.248
             Shft/esd:                                         1.32
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    1.74

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.558
             Sigmas  :                                        0.421
             Shft/esd:                                         0.99
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.99

 Atomic parameter sum(shift/error)**2 for phase 4 :      2.73
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3
 **** Phase/element fraction for histogram  1 phase 2 crystal 1 was    -0.13252E-01; now reset to 0.0001 ****
 **** Phase/element fraction for histogram  1 phase 3 crystal 1 was    -0.36817    ; now reset to 0.0001 ****

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.84932                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :   0.184745                                                                                                       
 Shift/esd:     -15.11                                                                                                       
 Wt. Frac.:    0.78360E-04                                                                                                   
 Sigmas   :   0.144755                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :   0.553258                                                                                                       
 Shift/esd:     -17.03                                                                                                       
 Wt. Frac.:    0.57840E-04                                                                                                   
 Sigmas   :   0.319988                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.646133                                                                                                       
 Sigmas   :   0.777955                                                                                                       
 Shift/esd:     -14.73                                                                                                       
 Wt. Frac.:    0.15055                                                                                                       
 Sigmas   :   0.153973                                                                                                       
 Phase/element fraction sum(shift/error)**2 :    735.33

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.07032                                                                                                       
 Sigmas   :   0.605161E-01                                                                                                   
 Shift/esd:      17.06                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    291.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.912357  8.912357  8.912357    90.000    90.000    90.000     707.910
 Sigmas   :  0.001141  0.001141  0.001141     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921910  4.921910  4.921910    90.000    90.000    90.000     119.234
 Sigmas   :  0.000334  0.000334  0.000334     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743071  4.743071 12.957267    90.000    90.000   120.000     252.443
 Sigmas   :  0.000231  0.000231  0.001214     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588790  3.588790  5.177868    90.000    90.000    90.000      66.688
 Sigmas   :  0.000854  0.000854  0.002063     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     86.78

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  3.722E+01  0.000E+00  0.000E+00
 Sigmas   :                                              2.888E+01                        4.118E+00                      
 Shift/esd:                                                  -7.34                            15.93                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    307.71

 CPU times for matrix build     2.42 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 481:    1398.52 Time:    2.42 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  3756 1.48121E+05 0.1405 0.0888 0.4178 0.2375 0.0000 0.0000     0   0.014   0.956
 Powder totals     3756 1.48121E+05 0.1405 0.0888 0.4178 0.2375 0.0000 0.0000     0   0.014

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 482 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.4812E+05 ( 1.6701E+03)
 Reduced CHI**2 =  39.64     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.8097
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6956E-02      2.16

 The value of the determinant is  8.2002*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:  2.107gm/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   80.000
             Sigmas  :                                    12218.467
             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: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000 -9.820864   -9.000
             Sigmas  :                           54.38377013892.445
             Shft/esd:                               -0.19    -0.03
 Al       moved131.84A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  9.999990  0.000000  0.250000   80.000
             Sigmas  :      108.559814                     5676.179
             Shft/esd:            0.19                         0.06
 O        moved 95.96A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift: 131.84
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.07
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.491
             Sigmas  :                                       11.088
             Shft/esd:                                         0.21
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    9.024
             Sigmas  :                                       17.841
             Shft/esd:                                         0.14
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.14356                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.37779                                                                                                       
 Sigmas   :   0.186357                                                                                                       
 Shift/esd:       7.39                                                                                                       
 Wt. Frac.:    0.18249                                                                                                       
 Sigmas   :   0.201785E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.31707                                                                                                       
 Sigmas   :   0.129663                                                                                                       
 Shift/esd:      33.29                                                                                                       
 Wt. Frac.:    0.42206                                                                                                       
 Sigmas   :   0.732628E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.39618                                                                                                       
 Sigmas   :   0.897420                                                                                                       
 Shift/esd:       6.41                                                                                                       
 Wt. Frac.:    0.25190                                                                                                       
 Sigmas   :   0.264399E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :   1204.18

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.19128                                                                                                       
 Sigmas   :   0.313670                                                                                                       
 Shift/esd:       0.39                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.15

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.911757  8.911757  8.911757    90.000    90.000    90.000     707.767
 Sigmas   :  0.006639  0.006639  0.006639     0.000     0.000     0.000       1.582
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  6.804619  6.804619  6.804619    90.000    90.000    90.000     315.073
 Sigmas   : 53.196167 53.196167 53.196167     0.000     0.000     0.000    7389.398
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    60.000      -1.#IO
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000      -1.#IO
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.593883  3.593883  5.163686    90.000    90.000    90.000      66.694
 Sigmas   :  0.036214  0.036214  0.087650     0.000     0.000     0.000       1.067
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.44

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.141E+01  7.451E+00  0.000E+00  4.663E+01  0.000E+00  0.000E+00
 Sigmas   :                                              2.650E+02                        2.221E+01                      
 Shift/esd:                                                   0.01                             0.85                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.72

 CPU times for matrix build     2.31 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 482:    1205.87 Time:    2.31 sec

 System of equations is diverging

----------------------------------------------
     Archiving SOD_30TNS.EXP as SOD_30TNS.O09
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 14:47:11 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_30TNS.EXP
 The last history record is :
     HSTRY198 EXPGUI 1175 1177 (1 changes) -- 11/12/12 14:47:11                  
 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 14:47:11 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 14:47:11 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 1.9   1

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3548   2 0.3   3
 O       2 O          18 2(100)  1.0000   0 0.3094   4 0.0000   0 0.2500   0 0.4   5

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:11 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 1.8   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.1   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   
    8.914908   8.914908   8.914908   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   :   1.25825E-02   8   1.25825E-02   9   1.25825E-02   A  -3.06206E-10   0  -3.06206E-10   0  -3.06206E-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   
    4.921730   4.921730   4.921730   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   :   4.12824E-02   B   4.12824E-02   C   4.12824E-02   D  -1.00464E-09   0  -1.00464E-09   0  -1.00464E-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   
    4.743273   4.743273  12.956729   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   :   5.92628E-02   E   5.92628E-02   F   5.95675E-03  10   5.92628E-02  11  -7.91962E-10   0  -7.91962E-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   
    3.587951   3.587951   5.180340   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   :   7.76796E-02  12   7.76796E-02  13   3.72635E-02  14  -1.89041E-09   0  -1.30931E-09   0  -1.30931E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:11 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    2.7784      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    9.0522      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    12.108      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.0380      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
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:11 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  Nov 12 14:47:11 2012 Page   7


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

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

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

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

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


 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01  19 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:11 2012 Page   8


 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 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:
 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.  : 0.14010E+01   0-0.21655E+00   0 0.22451E+00   0-0.19687E+00   0-0.16108E-01   0-0.39341E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.69795E-01   0 0.28865E-01   0 0.35138E-01   0-0.41980E-02   0-0.10314E-01   0-0.24420E-02   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.11303E-01   0 0.35770E-02   0 0.81720E-02   0 0.15462E-01   0 0.17051E-01   0 0.49520E-02   0

 The constraint matrix has     25 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:11 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  3756  8219.8     0.0331 0.0354 0.0543 0.0497 0.0000 0.0000     0   0.191   0.970
 Powder totals     3756  8219.8     0.0331 0.0354 0.0543 0.0497 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 481 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2198E+03 ( 5.1835E+01)
 Reduced CHI**2 =  2.199     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3712
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.7885E-03      3.10

 The value of the determinant is  2.3995*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:  2.105gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.988
             Sigmas  :                                        0.197
             Shft/esd:                                         0.25
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.06
 Calculated unit cell formula weight:   828.800, density: 11.544gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354718    0.297
             Sigmas  :                            0.000277    0.074
             Shft/esd:                               -0.23    -0.13
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 O     (  2) Values  : 1.000  0.309600  0.000000  0.250000    0.394
             Sigmas  :        0.000537                        0.029
             Shft/esd:            0.32                         0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.928
             Sigmas  :                                        0.247
             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    6.294
             Sigmas  :                                        0.420
             Shft/esd:                                         0.37
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.27
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.98874E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.09097                                                                                                       
 Sigmas   :   0.129172                                                                                                       
 Shift/esd:      -5.32                                                                                                       
 Wt. Frac.:    0.19075                                                                                                       
 Sigmas   :   0.953592E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.76883                                                                                                       
 Sigmas   :   0.324700                                                                                                       
 Shift/esd:      -7.03                                                                                                       
 Wt. Frac.:    0.45578                                                                                                       
 Sigmas   :   0.118987E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.38617                                                                                                       
 Sigmas   :   0.551584                                                                                                       
 Shift/esd:      -4.93                                                                                                       
 Wt. Frac.:    0.25460                                                                                                       
 Sigmas   :   0.111524E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :    102.12

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.28800                                                                                                       
 Sigmas   :   0.353712E-01                                                                                                   
 Shift/esd:       7.07                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     49.95

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.914495  8.914495  8.914495    90.000    90.000    90.000     708.419
 Sigmas   :  0.001110  0.001110  0.001110     0.000     0.000     0.000       0.265
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.921905  4.921905  4.921905    90.000    90.000    90.000     119.234
 Sigmas   :  0.000334  0.000334  0.000334     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743099  4.743099 12.956900    90.000    90.000   120.000     252.439
 Sigmas   :  0.000231  0.000231  0.001213     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588150  3.588150  5.179537    90.000    90.000    90.000      66.686
 Sigmas   :  0.000849  0.000849  0.002055     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     12.86

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.394E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.373E+01                                                       
 Shift/esd:                                                  14.06                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    197.59

 CPU times for matrix build     2.31 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 481:     356.56 Time:    2.31 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:14 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  3756  8459.7     0.0336 0.0349 0.0513 0.0477 0.0000 0.0000     0   0.182   0.970
 Powder totals     3756  8459.7     0.0336 0.0349 0.0513 0.0477 0.0000 0.0000     0   0.182

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 482 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.4597E+03 ( 5.4609E+01)
 Reduced CHI**2 =  2.263     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3494
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1018E-02      2.99

 The value of the determinant is  2.9684*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:  2.106gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.023
             Sigmas  :                                        0.218
             Shft/esd:                                         0.16
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.03
 Calculated unit cell formula weight:   828.800, density: 11.542gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354589    0.286
             Sigmas  :                            0.000304    0.081
             Shft/esd:                               -0.42    -0.13
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.20

 O     (  2) Values  : 1.000  0.309888  0.000000  0.250000    0.397
             Sigmas  :        0.000591                        0.032
             Shft/esd:            0.49                         0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.24

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.44
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.059
             Sigmas  :                                        0.269
             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    6.508
             Sigmas  :                                        0.453
             Shft/esd:                                         0.47
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.22

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.46
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.11000                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.85092                                                                                                       
 Sigmas   :   0.981509E-01                                                                                                   
 Shift/esd:      -2.45                                                                                                       
 Wt. Frac.:    0.18784                                                                                                       
 Sigmas   :   0.808980E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.96658                                                                                                       
 Sigmas   :   0.231186                                                                                                       
 Shift/esd:      -3.47                                                                                                       
 Wt. Frac.:    0.44695                                                                                                       
 Sigmas   :   0.957769E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.45741                                                                                                       
 Sigmas   :   0.426943                                                                                                       
 Shift/esd:      -2.18                                                                                                       
 Wt. Frac.:    0.25521                                                                                                       
 Sigmas   :   0.959537E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     22.76

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.50796                                                                                                       
 Sigmas   :   0.408092E-01                                                                                                   
 Shift/esd:       5.39                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     29.05

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.913886  8.913886  8.913886    90.000    90.000    90.000     708.274
 Sigmas   :  0.001287  0.001287  0.001287     0.000     0.000     0.000       0.307
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922074  4.922074  4.922074    90.000    90.000    90.000     119.246
 Sigmas   :  0.000366  0.000366  0.000366     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742864  4.742864 12.957180    90.000    90.000   120.000     252.419
 Sigmas   :  0.000254  0.000254  0.001329     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588421  3.588421  5.178409    90.000    90.000    90.000      66.681
 Sigmas   :  0.000912  0.000912  0.002217     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     17.54

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.903E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.246E+01                                                       
 Shift/esd:                                                  13.44                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    180.51

 CPU times for matrix build     2.30 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 482:     242.81 Time:    2.30 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:16 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  3756  7698.1     0.0320 0.0334 0.0472 0.0446 0.0000 0.0000     0   0.200   0.970
 Powder totals     3756  7698.1     0.0320 0.0334 0.0472 0.0446 0.0000 0.0000     0   0.200

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 483 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6981E+03 ( 4.5801E+01)
 Reduced CHI**2 =  2.059     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3672
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1024E-02      2.99

 The value of the determinant is  2.7643*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:  2.106gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.036
             Sigmas  :                                        0.203
             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: 11.541gm/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  0.354447    0.277
             Sigmas  :                            0.000283    0.074
             Shft/esd:                               -0.50    -0.12
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.27

 O     (  2) Values  : 1.000  0.310188  0.000000  0.250000    0.400
             Sigmas  :        0.000552                        0.029
             Shft/esd:            0.54                         0.09
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.30

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.57
 Calculated unit cell formula weight:   611.766, density:  4.025gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.178
             Sigmas  :                                        0.254
             Shft/esd:                                         0.46
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.22

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.688
             Sigmas  :                                        0.421
             Shft/esd:                                         0.43
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.18

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.40
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.12013                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.67617                                                                                                       
 Sigmas   :   0.797084E-01                                                                                                   
 Shift/esd:      -2.19                                                                                                       
 Wt. Frac.:    0.18578                                                                                                       
 Sigmas   :   0.719315E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.36214                                                                                                       
 Sigmas   :   0.187960                                                                                                       
 Shift/esd:      -3.22                                                                                                       
 Wt. Frac.:    0.43868                                                                                                       
 Sigmas   :   0.863148E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.75047                                                                                                       
 Sigmas   :   0.352931                                                                                                       
 Shift/esd:      -2.00                                                                                                       
 Wt. Frac.:    0.25542                                                                                                       
 Sigmas   :   0.866017E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     19.16

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.67440                                                                                                       
 Sigmas   :   0.434022E-01                                                                                                   
 Shift/esd:       3.83                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     14.71

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.913574  8.913574  8.913574    90.000    90.000    90.000     708.200
 Sigmas   :  0.001440  0.001440  0.001440     0.000     0.000     0.000       0.343
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922145  4.922145  4.922145    90.000    90.000    90.000     119.251
 Sigmas   :  0.000338  0.000338  0.000338     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742721  4.742722 12.957500    90.000    90.000   120.000     252.410
 Sigmas   :  0.000234  0.000234  0.001231     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588670  3.588670  5.177400    90.000    90.000    90.000      66.677
 Sigmas   :  0.000845  0.000845  0.002068     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      7.45

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.779E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.195E+01                                                       
 Shift/esd:                                                  11.75                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    137.97

 CPU times for matrix build     2.27 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 483:     179.15 Time:    2.27 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:18 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  3756  7465.4     0.0315 0.0325 0.0470 0.0430 0.0000 0.0000     0   0.205   0.969
 Powder totals     3756  7465.4     0.0315 0.0325 0.0470 0.0430 0.0000 0.0000     0   0.205

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 484 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4654E+03 ( 4.3109E+01)
 Reduced CHI**2 =  1.997     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3722
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1053E-02      2.98

 The value of the determinant is  2.6384*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:  2.106gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.045
             Sigmas  :                                        0.200
             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: 11.541gm/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  0.354320    0.269
             Sigmas  :                            0.000281    0.072
             Shft/esd:                               -0.45    -0.11
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 O     (  2) Values  : 1.000  0.310452  0.000000  0.250000    0.402
             Sigmas  :        0.000552                        0.029
             Shft/esd:            0.48                         0.10
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.24

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.45
 Calculated unit cell formula weight:   611.766, density:  4.025gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:20 2012 Page  19


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.274
             Sigmas  :                                        0.256
             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    6.820
             Sigmas  :                                        0.417
             Shft/esd:                                         0.32
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.10

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.24
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.12634                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.58527                                                                                                       
 Sigmas   :   0.700338E-01                                                                                                   
 Shift/esd:      -1.30                                                                                                       
 Wt. Frac.:    0.18479                                                                                                       
 Sigmas   :   0.665504E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.03838                                                                                                       
 Sigmas   :   0.164588                                                                                                       
 Shift/esd:      -1.97                                                                                                       
 Wt. Frac.:    0.43351                                                                                                       
 Sigmas   :   0.802231E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.36756                                                                                                       
 Sigmas   :   0.315914                                                                                                       
 Shift/esd:      -1.21                                                                                                       
 Wt. Frac.:    0.25536                                                                                                       
 Sigmas   :   0.815349E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      7.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.78286                                                                                                       
 Sigmas   :   0.463023E-01                                                                                                   
 Shift/esd:       2.34                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      5.49

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.913455  8.913455  8.913455    90.000    90.000    90.000     708.171
 Sigmas   :  0.001654  0.001654  0.001654     0.000     0.000     0.000       0.394
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:20 2012 Page  20

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922155  4.922155  4.922155    90.000    90.000    90.000     119.252
 Sigmas   :  0.000332  0.000332  0.000332     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742682  4.742682 12.957797    90.000    90.000   120.000     252.412
 Sigmas   :  0.000229  0.000229  0.001218     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588894  3.588894  5.176634    90.000    90.000    90.000      66.676
 Sigmas   :  0.000836  0.000836  0.002056     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.78

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  6.771E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              4.371E+01                                                       
 Shift/esd:                                                   9.11                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     83.08

 CPU times for matrix build     2.25 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 484:      99.60 Time:    2.25 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:20 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  3756  7318.3     0.0312 0.0317 0.0479 0.0422 0.0000 0.0000     0   0.209   0.969
 Powder totals     3756  7318.3     0.0312 0.0317 0.0479 0.0422 0.0000 0.0000     0   0.209

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 485 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.3183E+03 ( 4.1408E+01)
 Reduced CHI**2 =  1.958     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3761
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1049E-02      2.98

 The value of the determinant is  2.4632*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:  2.106gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.055
             Sigmas  :                                        0.197
             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: 11.541gm/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  0.354215    0.263
             Sigmas  :                            0.000280    0.071
             Shft/esd:                               -0.38    -0.09
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 O     (  2) Values  : 1.000  0.310655  0.000000  0.250000    0.405
             Sigmas  :        0.000553                        0.029
             Shft/esd:            0.37                         0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.29
 Calculated unit cell formula weight:   611.766, density:  4.025gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:23 2012 Page  22


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.351
             Sigmas  :                                        0.258
             Shft/esd:                                         0.30
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.908
             Sigmas  :                                        0.415
             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 :      0.13
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.13099                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.52376                                                                                                       
 Sigmas   :   0.650630E-01                                                                                                   
 Shift/esd:      -0.95                                                                                                       
 Wt. Frac.:    0.18415                                                                                                       
 Sigmas   :   0.641513E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.81561                                                                                                       
 Sigmas   :   0.153505                                                                                                       
 Shift/esd:      -1.45                                                                                                       
 Wt. Frac.:    0.42958                                                                                                       
 Sigmas   :   0.781106E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.10375                                                                                                       
 Sigmas   :   0.297558                                                                                                       
 Shift/esd:      -0.89                                                                                                       
 Wt. Frac.:    0.25527                                                                                                       
 Sigmas   :   0.796318E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.79

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.85978                                                                                                       
 Sigmas   :   0.485421E-01                                                                                                   
 Shift/esd:       1.58                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.51

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.913011  8.913011  8.913011    90.000    90.000    90.000     708.065
 Sigmas   :  0.001871  0.001871  0.001871     0.000     0.000     0.000       0.446
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922153  4.922153  4.922153    90.000    90.000    90.000     119.252
 Sigmas   :  0.000326  0.000326  0.000326     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742703  4.742703 12.957998    90.000    90.000   120.000     252.418
 Sigmas   :  0.000227  0.000227  0.001207     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589087  3.589087  5.176140    90.000    90.000    90.000      66.677
 Sigmas   :  0.000832  0.000832  0.002054     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.56

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  8.725E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.654E+01                                                       
 Shift/esd:                                                   6.91                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     47.74

 CPU times for matrix build     2.23 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 485:      56.57 Time:    2.23 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:23 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  3756  7237.1     0.0310 0.0312 0.0485 0.0417 0.0000 0.0000     0   0.212   0.969
 Powder totals     3756  7237.1     0.0310 0.0312 0.0485 0.0417 0.0000 0.0000     0   0.212

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 486 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.2371E+03 ( 4.0469E+01)
 Reduced CHI**2 =  1.936     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3770
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1047E-02      2.98

 The value of the determinant is  2.3348*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:  2.107gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.065
             Sigmas  :                                        0.196
             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: 11.541gm/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  0.354124    0.258
             Sigmas  :                            0.000280    0.071
             Shft/esd:                               -0.32    -0.07
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 O     (  2) Values  : 1.000  0.310799  0.000000  0.250000    0.406
             Sigmas  :        0.000556                        0.029
             Shft/esd:            0.26                         0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.025gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:25 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    2.414
             Sigmas  :                                        0.261
             Shft/esd:                                         0.24
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.964
             Sigmas  :                                        0.415
             Shft/esd:                                         0.14
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.08
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.13461                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.47909                                                                                                       
 Sigmas   :   0.619885E-01                                                                                                   
 Shift/esd:      -0.72                                                                                                       
 Wt. Frac.:    0.18370                                                                                                       
 Sigmas   :   0.628451E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.65165                                                                                                       
 Sigmas   :   0.146502                                                                                                       
 Shift/esd:      -1.12                                                                                                       
 Wt. Frac.:    0.42643                                                                                                       
 Sigmas   :   0.770322E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.91211                                                                                                       
 Sigmas   :   0.286443                                                                                                       
 Shift/esd:      -0.67                                                                                                       
 Wt. Frac.:    0.25526                                                                                                       
 Sigmas   :   0.787788E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.22

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.91891                                                                                                       
 Sigmas   :   0.503074E-01                                                                                                   
 Shift/esd:       1.18                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.38

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.911959  8.911959  8.911959    90.000    90.000    90.000     707.814
 Sigmas   :  0.002073  0.002073  0.002073     0.000     0.000     0.000       0.494
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922154  4.922154  4.922154    90.000    90.000    90.000     119.252
 Sigmas   :  0.000324  0.000324  0.000324     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742754  4.742754 12.958092    90.000    90.000   120.000     252.425
 Sigmas   :  0.000226  0.000226  0.001204     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589242  3.589242  5.175871    90.000    90.000    90.000      66.679
 Sigmas   :  0.000834  0.000834  0.002063     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.05

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.054E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.933E+01                                                       
 Shift/esd:                                                   5.23                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     27.38

 CPU times for matrix build     2.23 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 486:      33.48 Time:    2.23 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:25 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  3756  7189.6     0.0309 0.0309 0.0490 0.0413 0.0000 0.0000     0   0.213   0.969
 Powder totals     3756  7189.6     0.0309 0.0309 0.0490 0.0413 0.0000 0.0000     0   0.213

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 487 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.1896E+03 ( 3.9920E+01)
 Reduced CHI**2 =  1.923     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3776
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1048E-02      2.98

 The value of the determinant is  2.2475*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:  2.107gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.074
             Sigmas  :                                        0.196
             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: 11.541gm/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  0.354046    0.253
             Sigmas  :                            0.000281    0.070
             Shft/esd:                               -0.28    -0.07
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 O     (  2) Values  : 1.000  0.310897  0.000000  0.250000    0.407
             Sigmas  :        0.000560                        0.029
             Shft/esd:            0.18                         0.02
 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 :      0.11
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:27 2012 Page  28


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.468
             Sigmas  :                                        0.265
             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    7.001
             Sigmas  :                                        0.416
             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:  6.137gm/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.:    0.13743                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.44598                                                                                                       
 Sigmas   :   0.598232E-01                                                                                                   
 Shift/esd:      -0.55                                                                                                       
 Wt. Frac.:    0.18335                                                                                                       
 Sigmas   :   0.619477E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.52919                                                                                                       
 Sigmas   :   0.141281                                                                                                       
 Shift/esd:      -0.87                                                                                                       
 Wt. Frac.:    0.42391                                                                                                       
 Sigmas   :   0.761779E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.77146                                                                                                       
 Sigmas   :   0.278621                                                                                                       
 Shift/esd:      -0.50                                                                                                       
 Wt. Frac.:    0.25530                                                                                                       
 Sigmas   :   0.782289E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.31

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.96493                                                                                                       
 Sigmas   :   0.516604E-01                                                                                                   
 Shift/esd:       0.89                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.79

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.910398  8.910398  8.910398    90.000    90.000    90.000     707.443
 Sigmas   :  0.002247  0.002247  0.002247     0.000     0.000     0.000       0.535
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:27 2012 Page  29

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922161  4.922161  4.922161    90.000    90.000    90.000     119.252
 Sigmas   :  0.000323  0.000323  0.000323     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742818  4.742818 12.958111    90.000    90.000   120.000     252.432
 Sigmas   :  0.000227  0.000227  0.001204     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589355  3.589355  5.175761    90.000    90.000    90.000      66.682
 Sigmas   :  0.000836  0.000836  0.002072     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      6.88

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.215E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              8.114E+01                                                       
 Shift/esd:                                                   3.97                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     15.76

 CPU times for matrix build     2.22 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 487:      20.84 Time:    2.22 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:27 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  3756  7160.4     0.0309 0.0307 0.0493 0.0412 0.0000 0.0000     0   0.214   0.969
 Powder totals     3756  7160.4     0.0309 0.0307 0.0493 0.0412 0.0000 0.0000     0   0.214

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 488 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.1604E+03 ( 3.9582E+01)
 Reduced CHI**2 =  1.916     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3782
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1052E-02      2.98

 The value of the determinant is  2.1901*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:  2.109gm/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    2.081
             Sigmas  :                                        0.196
             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: 11.541gm/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  0.353982    0.249
             Sigmas  :                            0.000282    0.070
             Shft/esd:                               -0.23    -0.06
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.310962  0.000000  0.250000    0.407
             Sigmas  :        0.000563                        0.029
             Shft/esd:            0.12                         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 :      0.07
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:29 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    2.513
             Sigmas  :                                        0.268
             Shft/esd:                                         0.17
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.023
             Sigmas  :                                        0.416
             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 :      0.03
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.13955                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.42194                                                                                                       
 Sigmas   :   0.582266E-01                                                                                                   
 Shift/esd:      -0.41                                                                                                       
 Wt. Frac.:    0.18308                                                                                                       
 Sigmas   :   0.612439E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.44009                                                                                                       
 Sigmas   :   0.137183                                                                                                       
 Shift/esd:      -0.65                                                                                                       
 Wt. Frac.:    0.42198                                                                                                       
 Sigmas   :   0.753602E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.67097                                                                                                       
 Sigmas   :   0.272833                                                                                                       
 Shift/esd:      -0.37                                                                                                       
 Wt. Frac.:    0.25539                                                                                                       
 Sigmas   :   0.777752E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.73

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.99963                                                                                                       
 Sigmas   :   0.526601E-01                                                                                                   
 Shift/esd:       0.66                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.43

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.908609  8.908609  8.908609    90.000    90.000    90.000     707.017
 Sigmas   :  0.002392  0.002392  0.002392     0.000     0.000     0.000       0.570
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922170  4.922170  4.922170    90.000    90.000    90.000     119.253
 Sigmas   :  0.000322  0.000322  0.000322     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742884  4.742884 12.958091    90.000    90.000   120.000     252.439
 Sigmas   :  0.000229  0.000229  0.001205     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589433  3.589433  5.175745    90.000    90.000    90.000      66.684
 Sigmas   :  0.000839  0.000839  0.002078     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      7.80

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.351E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.148E+01                                                       
 Shift/esd:                                                   2.99                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      8.91

 CPU times for matrix build     2.20 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 488:      13.09 Time:    2.20 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:29 2012 Page  33


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3756  7142.0     0.0308 0.0306 0.0496 0.0410 0.0000 0.0000     0   0.214   0.968
 Powder totals     3756  7142.0     0.0308 0.0306 0.0496 0.0410 0.0000 0.0000     0   0.214

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 489 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.1420E+03 ( 3.9369E+01)
 Reduced CHI**2 =  1.911     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3789
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1058E-02      2.98

 The value of the determinant is  2.1520*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:  2.110gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.086
             Sigmas  :                                        0.196
             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: 11.541gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353932    0.246
             Sigmas  :                            0.000283    0.070
             Shft/esd:                               -0.18    -0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.311003  0.000000  0.250000    0.407
             Sigmas  :        0.000566                        0.029
             Shft/esd:            0.07                         0.00
 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:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:32 2012 Page  34


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.551
             Sigmas  :                                        0.270
             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    7.036
             Sigmas  :                                        0.416
             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:  6.137gm/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.:    0.14107                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.40506                                                                                                       
 Sigmas   :   0.570645E-01                                                                                                   
 Shift/esd:      -0.30                                                                                                       
 Wt. Frac.:    0.18288                                                                                                       
 Sigmas   :   0.606898E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.37749                                                                                                       
 Sigmas   :   0.134050                                                                                                       
 Shift/esd:      -0.47                                                                                                       
 Wt. Frac.:    0.42056                                                                                                       
 Sigmas   :   0.746237E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.60190                                                                                                       
 Sigmas   :   0.268650                                                                                                       
 Shift/esd:      -0.26                                                                                                       
 Wt. Frac.:    0.25550                                                                                                       
 Sigmas   :   0.774051E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.37

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.02468                                                                                                       
 Sigmas   :   0.533729E-01                                                                                                   
 Shift/esd:       0.47                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.22

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.906857  8.906857  8.906857    90.000    90.000    90.000     706.599
 Sigmas   :  0.002509  0.002509  0.002509     0.000     0.000     0.000       0.597
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:47:32 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922179  4.922179  4.922179    90.000    90.000    90.000     119.254
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742947  4.742947 12.958054    90.000    90.000   120.000     252.445
 Sigmas   :  0.000230  0.000230  0.001206     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589483  3.589483  5.175779    90.000    90.000    90.000      66.687
 Sigmas   :  0.000841  0.000841  0.002082     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      6.79

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.462E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.001E+02                                                       
 Shift/esd:                                                   2.20                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      4.85

 CPU times for matrix build     2.22 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 489:       7.95 Time:    2.23 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3756  7130.8     0.0308 0.0305 0.0498 0.0409 0.0000 0.0000     0   0.215   0.968
 Powder totals     3756  7130.8     0.0308 0.0305 0.0498 0.0409 0.0000 0.0000     0   0.215

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 490 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.1308E+03 ( 3.9239E+01)
 Reduced CHI**2 =  1.908     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3796
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1063E-02      2.97

 The value of the determinant is  2.1267*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:  2.111gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.090
             Sigmas  :                                        0.196
             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: 11.541gm/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  0.353894    0.243
             Sigmas  :                            0.000283    0.070
             Shft/esd:                               -0.13    -0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.311028  0.000000  0.250000    0.407
             Sigmas  :        0.000567                        0.029
             Shft/esd:            0.04                         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 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.582
             Sigmas  :                                        0.272
             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    7.044
             Sigmas  :                                        0.417
             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:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.14211                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.39360                                                                                                       
 Sigmas   :   0.562459E-01                                                                                                   
 Shift/esd:      -0.20                                                                                                       
 Wt. Frac.:    0.18272                                                                                                       
 Sigmas   :   0.602725E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.33503                                                                                                       
 Sigmas   :   0.131747                                                                                                       
 Shift/esd:      -0.32                                                                                                       
 Wt. Frac.:    0.41955                                                                                                       
 Sigmas   :   0.740116E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.55633                                                                                                       
 Sigmas   :   0.265760                                                                                                       
 Shift/esd:      -0.17                                                                                                       
 Wt. Frac.:    0.25561                                                                                                       
 Sigmas   :   0.771269E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.17

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.04200                                                                                                       
 Sigmas   :   0.538598E-01                                                                                                   
 Shift/esd:       0.32                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.10

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.905323  8.905323  8.905323    90.000    90.000    90.000     706.235
 Sigmas   :  0.002599  0.002599  0.002599     0.000     0.000     0.000       0.618
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922186  4.922186  4.922186    90.000    90.000    90.000     119.254
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743001  4.743001 12.958014    90.000    90.000   120.000     252.450
 Sigmas   :  0.000231  0.000231  0.001206     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589514  3.589514  5.175832    90.000    90.000    90.000      66.689
 Sigmas   :  0.000842  0.000842  0.002086     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.86

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.547E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.070E+02                                                       
 Shift/esd:                                                   1.59                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      2.52

 CPU times for matrix build     2.23 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 490:       4.56 Time:    2.25 sec

----------------------------------------------
     Archiving SOD_30TNS.EXP as SOD_30TNS.O0B
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 14:49:37 2012 Page   1


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

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

 The experiment file is: SOD_30TNS.EXP
 The last history record is :
     HSTRY200 EXPGUI 1175 1177 (2 changes) -- 11/12/12 14:49:36                  
 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 14:49:37 2012 Page   2


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

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

 The equivalent positions are:

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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 2.1   7

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3539   8 0.2   9
 O       2 O          18 2(100)  1.0000   0 0.3110   A 0.0000   0 0.2500   0 0.4   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 14:49:37 2012 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 2.6   C
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.0   D
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.905323   8.905323   8.905323   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   :   1.26096E-02   E   1.26096E-02   F   1.26096E-02  10  -3.06866E-10   0  -3.06866E-10   0  -3.06866E-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   
    4.922186   4.922186   4.922186   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   :   4.12747E-02  11   4.12747E-02  12   4.12747E-02  13  -1.00446E-09   0  -1.00446E-09   0  -1.00446E-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   
    4.743001   4.743001  12.958014   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   :   5.92696E-02  14   5.92696E-02  15   5.95557E-03  16   5.92696E-02  17  -7.91929E-10   0  -7.91929E-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   
    3.589514   3.589514   5.175832   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   :   7.76120E-02  18   7.76120E-02  19   3.73284E-02  1A  -1.88876E-09   0  -1.30988E-09   0  -1.30988E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:    1.3936      1B
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    4.3350      1C
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.5563      1D
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.0420      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
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:37 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  Nov 12 14:49:37 2012 Page   7


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

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

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

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

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

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.547E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01   0 7.451E+00   0 0.000E+00   0 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 14:49:37 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.  : 0.14010E+01   0-0.21655E+00   0 0.22451E+00   0-0.19687E+00   0-0.16108E-01   0-0.39341E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.69795E-01   0 0.28865E-01   0 0.35138E-01   0-0.41980E-02   0-0.10314E-01   0-0.24420E-02   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.11303E-01   0 0.35770E-02   0 0.81720E-02   0 0.15462E-01   0 0.17051E-01   0 0.49520E-02   0

 The constraint matrix has     30 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:37 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  3756  7124.3     0.0308 0.0304 0.0500 0.0409 0.0000 0.0000     0   0.215   0.968
 Powder totals     3756  7124.3     0.0308 0.0304 0.0500 0.0409 0.0000 0.0000     0   0.215

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 491 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.1243E+03 ( 3.9215E+01)
 Reduced CHI**2 =  1.907     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3801
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1038E-02      2.98

 The value of the determinant is  1.0120*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
 O-2   (  2) Values  : 1.000  0.146499  0.139256  0.444718    0.570
             Sigmas  :        0.002083  0.002078  0.001440         
             Shft/esd:           -2.70     -0.59      1.38         
 O1       moved  0.05A     sum(shift/e.s.d)**2 :    9.56

 NA    (  5) Values  : 1.000  0.174604  0.174604  0.174604    2.567
             Sigmas  :        0.002650  0.002650  0.002650         
             Shft/esd:           -2.24     -2.24     -2.24         
 Na1      moved  0.09A     sum(shift/e.s.d)**2 :   15.12

 Maximum atom shift:   0.09
 Atomic parameter sum(shift/error)**2 for phase 1 :     24.68
 Calculated unit cell formula weight:   898.304, density:  2.112gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.051
             Sigmas  :                                        0.198
             Shft/esd:                                        -0.20
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.04
 Calculated unit cell formula weight:   828.800, density: 11.541gm/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  0.353942    0.248
             Sigmas  :                            0.000289    0.071
             Shft/esd:                                0.16     0.06
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:39 2012 Page  10

 O     (  2) Values  : 1.000  0.310782  0.000000  0.250000    0.412
             Sigmas  :        0.000578                        0.029
             Shft/esd:           -0.43                         0.18
 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:  4.024gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.613
             Sigmas  :                                        0.298
             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    7.216
             Sigmas  :                                        0.437
             Shft/esd:                                         0.39
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.17
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.14343                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.35372                                                                                                       
 Sigmas   :   0.563001E-01                                                                                                   
 Shift/esd:      -0.71                                                                                                       
 Wt. Frac.:    0.17914                                                                                                       
 Sigmas   :   0.611552E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.31694                                                                                                       
 Sigmas   :   0.125976                                                                                                       
 Shift/esd:      -0.14                                                                                                       
 Wt. Frac.:    0.42166                                                                                                       
 Sigmas   :   0.711638E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.50063                                                                                                       
 Sigmas   :   0.262848                                                                                                       
 Shift/esd:      -0.21                                                                                                       
 Wt. Frac.:    0.25578                                                                                                       
 Sigmas   :   0.769687E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.57

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.05849                                                                                                       
 Sigmas   :   0.534010E-01                                                                                                   
 Shift/esd:       0.31                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.10
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:39 2012 Page  11


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.905017  8.905017  8.905017    90.000    90.000    90.000     706.162
 Sigmas   :  0.002658  0.002658  0.002658     0.000     0.000     0.000       0.632
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922231  4.922231  4.922231    90.000    90.000    90.000     119.258
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742962  4.742962 12.958492    90.000    90.000   120.000     252.455
 Sigmas   :  0.000227  0.000227  0.001218     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589352  3.589352  5.175417    90.000    90.000    90.000      66.677
 Sigmas   :  0.000846  0.000846  0.002101     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.81

 CPU times for matrix build     2.23 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 491:      62.02 Time:    2.25 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:39 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  3756  7085.1     0.0307 0.0305 0.0505 0.0413 0.0000 0.0000     0   0.216   0.968
 Powder totals     3756  7085.1     0.0307 0.0305 0.0505 0.0413 0.0000 0.0000     0   0.216

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 492 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0851E+03 ( 3.8761E+01)
 Reduced CHI**2 =  1.897     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3782
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1025E-02      2.99

 The value of the determinant is  6.7563*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  0.145769  0.143838  0.443441    0.570
             Sigmas  :        0.002658  0.002402  0.001391         
             Shft/esd:           -0.27      1.91     -0.92         
 O1       moved  0.04A     sum(shift/e.s.d)**2 :    4.56

 NA    (  5) Values  : 1.000  0.175152  0.175152  0.175152    2.567
             Sigmas  :        0.002565  0.002565  0.002565         
             Shft/esd:            0.21      0.21      0.21         
 Na1      moved  0.01A     sum(shift/e.s.d)**2 :    0.14

 Maximum atom shift:   0.04
 Atomic parameter sum(shift/error)**2 for phase 1 :      4.69
 Calculated unit cell formula weight:   898.304, density:  2.112gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.037
             Sigmas  :                                        0.199
             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: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353959    0.251
             Sigmas  :                            0.000285    0.071
             Shft/esd:                                0.06     0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:41 2012 Page  13

 O     (  2) Values  : 1.000  0.310641  0.000000  0.250000    0.407
             Sigmas  :        0.000571                        0.029
             Shft/esd:           -0.25                        -0.19
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.10

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.11
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.702
             Sigmas  :                                        0.299
             Shft/esd:                                         0.30
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.060
             Sigmas  :                                        0.441
             Shft/esd:                                        -0.35
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.22
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.13859                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.42258                                                                                                       
 Sigmas   :   0.550820E-01                                                                                                   
 Shift/esd:       1.25                                                                                                       
 Wt. Frac.:    0.18190                                                                                                       
 Sigmas   :   0.576202E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.47112                                                                                                       
 Sigmas   :   0.125759                                                                                                       
 Shift/esd:       1.23                                                                                                       
 Wt. Frac.:    0.42200                                                                                                       
 Sigmas   :   0.686060E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.77300                                                                                                       
 Sigmas   :   0.262972                                                                                                       
 Shift/esd:       1.04                                                                                                       
 Wt. Frac.:    0.25751                                                                                                       
 Sigmas   :   0.742357E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      4.14

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.98279                                                                                                       
 Sigmas   :   0.542036E-01                                                                                                   
 Shift/esd:      -1.40                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.95
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:41 2012 Page  14


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.904621  8.904621  8.904621    90.000    90.000    90.000     706.068
 Sigmas   :  0.002659  0.002659  0.002659     0.000     0.000     0.000       0.632
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922218  4.922218  4.922218    90.000    90.000    90.000     119.257
 Sigmas   :  0.000326  0.000326  0.000326     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742968  4.742968 12.958416    90.000    90.000   120.000     252.454
 Sigmas   :  0.000226  0.000226  0.001207     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589387  3.589387  5.175758    90.000    90.000    90.000      66.683
 Sigmas   :  0.000854  0.000854  0.002137     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.42

 CPU times for matrix build     2.22 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 492:      26.02 Time:    2.22 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:41 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  3756  7076.4     0.0307 0.0306 0.0503 0.0415 0.0000 0.0000     0   0.216   0.968
 Powder totals     3756  7076.4     0.0307 0.0306 0.0503 0.0415 0.0000 0.0000     0   0.216

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 493 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0764E+03 ( 3.8660E+01)
 Reduced CHI**2 =  1.895     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3764
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9293E-03      3.03

 The value of the determinant is  9.3957*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  0.141811  0.145884  0.444133    0.570
             Sigmas  :        0.007771  0.007546  0.001421         
             Shft/esd:           -0.51      0.27      0.49         
 O1       moved  0.04A     sum(shift/e.s.d)**2 :    0.57

 NA    (  5) Values  : 1.000  0.173998  0.173998  0.173998    2.567
             Sigmas  :        0.002635  0.002635  0.002635         
             Shft/esd:           -0.44     -0.44     -0.44         
 Na1      moved  0.02A     sum(shift/e.s.d)**2 :    0.58

 Maximum atom shift:   0.04
 Atomic parameter sum(shift/error)**2 for phase 1 :      1.15
 Calculated unit cell formula weight:   898.304, density:  2.113gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.038
             Sigmas  :                                        0.195
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353964    0.248
             Sigmas  :                            0.000286    0.072
             Shft/esd:                                0.01    -0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:43 2012 Page  16

 O     (  2) Values  : 1.000  0.310658  0.000000  0.250000    0.409
             Sigmas  :        0.000568                        0.029
             Shft/esd:            0.03                         0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.730
             Sigmas  :                                        0.306
             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    7.125
             Sigmas  :                                        0.435
             Shft/esd:                                         0.15
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.03
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.14228                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.37643                                                                                                       
 Sigmas   :   0.579482E-01                                                                                                   
 Shift/esd:      -0.80                                                                                                       
 Wt. Frac.:    0.18069                                                                                                       
 Sigmas   :   0.623260E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.33880                                                                                                       
 Sigmas   :   0.132805                                                                                                       
 Shift/esd:      -1.00                                                                                                       
 Wt. Frac.:    0.42042                                                                                                       
 Sigmas   :   0.745836E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.57391                                                                                                       
 Sigmas   :   0.274809                                                                                                       
 Shift/esd:      -0.72                                                                                                       
 Wt. Frac.:    0.25660                                                                                                       
 Sigmas   :   0.797423E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.15

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.04399                                                                                                       
 Sigmas   :   0.532710E-01                                                                                                   
 Shift/esd:       1.15                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.32
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:43 2012 Page  17


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.904302  8.904302  8.904302    90.000    90.000    90.000     705.992
 Sigmas   :  0.002721  0.002721  0.002721     0.000     0.000     0.000       0.647
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922233  4.922233  4.922233    90.000    90.000    90.000     119.258
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742969  4.742969 12.958440    90.000    90.000   120.000     252.455
 Sigmas   :  0.000226  0.000226  0.001210     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589356  3.589356  5.175603    90.000    90.000    90.000      66.680
 Sigmas   :  0.000850  0.000850  0.002114     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.23

 CPU times for matrix build     2.20 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 493:       6.77 Time:    2.20 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:43 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  3756  7074.9     0.0307 0.0306 0.0502 0.0413 0.0000 0.0000     0   0.216   0.968
 Powder totals     3756  7074.9     0.0307 0.0306 0.0502 0.0413 0.0000 0.0000     0   0.216

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 494 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0749E+03 ( 3.8644E+01)
 Reduced CHI**2 =  1.894     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3783
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1031E-02      2.99

 The value of the determinant is  3.6519*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  0.146737  0.142295  0.443626    0.570
             Sigmas  :        0.003596  0.003649  0.001392         
             Shft/esd:            1.37     -0.98     -0.36         
 O1       moved  0.05A     sum(shift/e.s.d)**2 :    2.98

 NA    (  5) Values  : 1.000  0.174675  0.174675  0.174675    2.567
             Sigmas  :        0.002570  0.002570  0.002570         
             Shft/esd:            0.26      0.26      0.26         
 Na1      moved  0.01A     sum(shift/e.s.d)**2 :    0.21

 Maximum atom shift:   0.05
 Atomic parameter sum(shift/error)**2 for phase 1 :      3.19
 Calculated unit cell formula weight:   898.304, density:  2.113gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.029
             Sigmas  :                                        0.196
             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: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353980    0.249
             Sigmas  :                            0.000284    0.071
             Shft/esd:                                0.06     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:46 2012 Page  19

 O     (  2) Values  : 1.000  0.310591  0.000000  0.250000    0.407
             Sigmas  :        0.000565                        0.029
             Shft/esd:           -0.12                        -0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.764
             Sigmas  :                                        0.308
             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    7.087
             Sigmas  :                                        0.438
             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 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.13942                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.41093                                                                                                       
 Sigmas   :   0.554335E-01                                                                                                   
 Shift/esd:       0.62                                                                                                       
 Wt. Frac.:    0.18149                                                                                                       
 Sigmas   :   0.583631E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.43708                                                                                                       
 Sigmas   :   0.125118                                                                                                       
 Shift/esd:       0.79                                                                                                       
 Wt. Frac.:    0.42128                                                                                                       
 Sigmas   :   0.687483E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.74080                                                                                                       
 Sigmas   :   0.265330                                                                                                       
 Shift/esd:       0.63                                                                                                       
 Wt. Frac.:    0.25781                                                                                                       
 Sigmas   :   0.753172E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.40

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.99961                                                                                                       
 Sigmas   :   0.533272E-01                                                                                                   
 Shift/esd:      -0.83                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.69
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:46 2012 Page  20


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.904098  8.904098  8.904098    90.000    90.000    90.000     705.943
 Sigmas   :  0.002658  0.002658  0.002658     0.000     0.000     0.000       0.632
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922227  4.922227  4.922227    90.000    90.000    90.000     119.257
 Sigmas   :  0.000322  0.000322  0.000322     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742972  4.742972 12.958403    90.000    90.000   120.000     252.455
 Sigmas   :  0.000226  0.000226  0.001209     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589343  3.589343  5.175771    90.000    90.000    90.000      66.681
 Sigmas   :  0.000854  0.000854  0.002130     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.11

 CPU times for matrix build     2.22 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 494:      14.51 Time:    2.22 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:46 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  3756  7075.1     0.0307 0.0305 0.0503 0.0414 0.0000 0.0000     0   0.216   0.967
 Powder totals     3756  7075.1     0.0307 0.0305 0.0503 0.0414 0.0000 0.0000     0   0.216

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 495 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0751E+03 ( 3.8646E+01)
 Reduced CHI**2 =  1.894     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3775
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9686E-03      3.01

 The value of the determinant is  3.4492*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  0.143326  0.144893  0.443892    0.570
             Sigmas  :        0.003892  0.003732  0.001420         
             Shft/esd:           -0.88      0.70      0.19         
 O1       moved  0.04A     sum(shift/e.s.d)**2 :    1.29

 NA    (  5) Values  : 1.000  0.174197  0.174197  0.174197    2.567
             Sigmas  :        0.002622  0.002622  0.002622         
             Shft/esd:           -0.18     -0.18     -0.18         
 Na1      moved  0.01A     sum(shift/e.s.d)**2 :    0.10

 Maximum atom shift:   0.04
 Atomic parameter sum(shift/error)**2 for phase 1 :      1.39
 Calculated unit cell formula weight:   898.304, density:  2.113gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.029
             Sigmas  :                                        0.195
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353984    0.250
             Sigmas  :                            0.000285    0.071
             Shft/esd:                                0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:48 2012 Page  22

 O     (  2) Values  : 1.000  0.310591  0.000000  0.250000    0.407
             Sigmas  :        0.000567                        0.029
             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:  4.024gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.783
             Sigmas  :                                        0.310
             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    7.112
             Sigmas  :                                        0.436
             Shft/esd:                                         0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.14100                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.39085                                                                                                       
 Sigmas   :   0.574217E-01                                                                                                   
 Shift/esd:      -0.35                                                                                                       
 Wt. Frac.:    0.18094                                                                                                       
 Sigmas   :   0.611857E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.38072                                                                                                       
 Sigmas   :   0.131820                                                                                                       
 Shift/esd:      -0.43                                                                                                       
 Wt. Frac.:    0.42067                                                                                                       
 Sigmas   :   0.733337E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.65375                                                                                                       
 Sigmas   :   0.274647                                                                                                       
 Shift/esd:      -0.32                                                                                                       
 Wt. Frac.:    0.25738                                                                                                       
 Sigmas   :   0.788956E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.41

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.02626                                                                                                       
 Sigmas   :   0.537790E-01                                                                                                   
 Shift/esd:       0.50                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.25
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:48 2012 Page  23


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.904045  8.904045  8.904045    90.000    90.000    90.000     705.931
 Sigmas   :  0.002711  0.002711  0.002711     0.000     0.000     0.000       0.645
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922235  4.922235  4.922235    90.000    90.000    90.000     119.258
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742972  4.742972 12.958411    90.000    90.000   120.000     252.455
 Sigmas   :  0.000226  0.000226  0.001208     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589331  3.589331  5.175704    90.000    90.000    90.000      66.680
 Sigmas   :  0.000853  0.000853  0.002120     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.02

 CPU times for matrix build     2.20 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 495:       5.98 Time:    2.20 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:48 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  3756  7072.0     0.0307 0.0306 0.0503 0.0414 0.0000 0.0000     0   0.217   0.967
 Powder totals     3756  7072.0     0.0307 0.0306 0.0503 0.0414 0.0000 0.0000     0   0.217

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 496 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0720E+03 ( 3.8610E+01)
 Reduced CHI**2 =  1.893     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3787
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1019E-02      2.99

 The value of the determinant is  1.0007*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  0.151841  0.137007  0.443694    0.570
             Sigmas  :        0.007167  0.007085  0.001395         
             Shft/esd:            1.19     -1.11     -0.14         
 O1       moved  0.10A     sum(shift/e.s.d)**2 :    2.67

 NA    (  5) Values  : 1.000  0.174495  0.174495  0.174495    2.567
             Sigmas  :        0.002587  0.002587  0.002587         
             Shft/esd:            0.12      0.12      0.12         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.10
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.71
 Calculated unit cell formula weight:   898.304, density:  2.113gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.029
             Sigmas  :                                        0.194
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353982    0.247
             Sigmas  :                            0.000282    0.071
             Shft/esd:                               -0.01    -0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:50 2012 Page  25

 O     (  2) Values  : 1.000  0.310589  0.000000  0.250000    0.408
             Sigmas  :        0.000560                        0.029
             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:  4.024gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.799
             Sigmas  :                                        0.312
             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    7.104
             Sigmas  :                                        0.437
             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:  6.137gm/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.:    0.14019                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.40126                                                                                                       
 Sigmas   :   0.557812E-01                                                                                                   
 Shift/esd:       0.19                                                                                                       
 Wt. Frac.:    0.18124                                                                                                       
 Sigmas   :   0.590715E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.40584                                                                                                       
 Sigmas   :   0.125228                                                                                                       
 Shift/esd:       0.20                                                                                                       
 Wt. Frac.:    0.42063                                                                                                       
 Sigmas   :   0.692673E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.70727                                                                                                       
 Sigmas   :   0.267777                                                                                                       
 Shift/esd:       0.20                                                                                                       
 Wt. Frac.:    0.25795                                                                                                       
 Sigmas   :   0.764179E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.11

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.01391                                                                                                       
 Sigmas   :   0.524439E-01                                                                                                   
 Shift/esd:      -0.24                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.06
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:50 2012 Page  26


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.903907  8.903907  8.903907    90.000    90.000    90.000     705.898
 Sigmas   :  0.002671  0.002671  0.002671     0.000     0.000     0.000       0.635
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922228  4.922228  4.922228    90.000    90.000    90.000     119.257
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742974  4.742974 12.958401    90.000    90.000   120.000     252.455
 Sigmas   :  0.000226  0.000226  0.001207     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589338  3.589338  5.175758    90.000    90.000    90.000      66.681
 Sigmas   :  0.000853  0.000853  0.002126     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.04

 CPU times for matrix build     2.19 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 496:      10.94 Time:    2.20 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:50 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  3756  7122.5     0.0308 0.0304 0.0505 0.0414 0.0000 0.0000     0   0.215   0.967
 Powder totals     3756  7122.5     0.0308 0.0304 0.0505 0.0414 0.0000 0.0000     0   0.215

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 497 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.1225E+03 ( 3.9194E+01)
 Reduced CHI**2 =  1.907     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3775
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9916E-03      3.00

 The value of the determinant is  8.4034*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  0.149365  0.140348  0.443293    0.570
             Sigmas  :        0.001994  0.001866  0.001525         
             Shft/esd:           -1.24      1.79     -0.26         
 O1       moved  0.04A     sum(shift/e.s.d)**2 :    4.82

 NA    (  5) Values  : 1.000  0.174624  0.174624  0.174624    2.567
             Sigmas  :        0.002679  0.002679  0.002679         
             Shft/esd:            0.05      0.05      0.05         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.04
 Atomic parameter sum(shift/error)**2 for phase 1 :      4.82
 Calculated unit cell formula weight:   898.304, density:  2.113gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.027
             Sigmas  :                                        0.195
             Shft/esd:                                        -0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353982    0.250
             Sigmas  :                            0.000286    0.071
             Shft/esd:                                0.00     0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:52 2012 Page  28

 O     (  2) Values  : 1.000  0.310574  0.000000  0.250000    0.405
             Sigmas  :        0.000569                        0.029
             Shft/esd:           -0.03                        -0.09
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.833
             Sigmas  :                                        0.315
             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    7.068
             Sigmas  :                                        0.440
             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 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.13978                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.40621                                                                                                       
 Sigmas   :   0.572551E-01                                                                                                   
 Shift/esd:       0.09                                                                                                       
 Wt. Frac.:    0.18135                                                                                                       
 Sigmas   :   0.604482E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.41829                                                                                                       
 Sigmas   :   0.130773                                                                                                       
 Shift/esd:       0.10                                                                                                       
 Wt. Frac.:    0.42059                                                                                                       
 Sigmas   :   0.721290E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.73525                                                                                                       
 Sigmas   :   0.274674                                                                                                       
 Shift/esd:       0.10                                                                                                       
 Wt. Frac.:    0.25827                                                                                                       
 Sigmas   :   0.781246E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.03

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.00821                                                                                                       
 Sigmas   :   0.542329E-01                                                                                                   
 Shift/esd:      -0.11                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:52 2012 Page  29


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.904039  8.904039  8.904039    90.000    90.000    90.000     705.929
 Sigmas   :  0.002785  0.002785  0.002785     0.000     0.000     0.000       0.662
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922224  4.922224  4.922224    90.000    90.000    90.000     119.257
 Sigmas   :  0.000322  0.000322  0.000322     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742973  4.742973 12.958385    90.000    90.000   120.000     252.454
 Sigmas   :  0.000227  0.000227  0.001212     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589360  3.589360  5.175794    90.000    90.000    90.000      66.682
 Sigmas   :  0.000857  0.000857  0.002133     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.04

 CPU times for matrix build     2.20 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 497:      19.44 Time:    2.22 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:52 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  3756  7085.4     0.0307 0.0305 0.0504 0.0413 0.0000 0.0000     0   0.216   0.967
 Powder totals     3756  7085.4     0.0307 0.0305 0.0504 0.0413 0.0000 0.0000     0   0.216

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 498 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0854E+03 ( 3.8765E+01)
 Reduced CHI**2 =  1.897     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3785
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9981E-03      3.00

 The value of the determinant is  7.7049*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  0.146085  0.142110  0.443812    0.570
             Sigmas  :        0.002373  0.002281  0.001448         
             Shft/esd:           -1.38      0.77      0.36         
 O1       moved  0.03A     sum(shift/e.s.d)**2 :    2.64

 NA    (  5) Values  : 1.000  0.174088  0.174088  0.174088    2.567
             Sigmas  :        0.002631  0.002631  0.002631         
             Shft/esd:           -0.20     -0.20     -0.20         
 Na1      moved  0.01A     sum(shift/e.s.d)**2 :    0.12

 Maximum atom shift:   0.03
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.76
 Calculated unit cell formula weight:   898.304, density:  2.113gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.025
             Sigmas  :                                        0.194
             Shft/esd:                                        -0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353991    0.249
             Sigmas  :                            0.000285    0.071
             Shft/esd:                                0.03    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:55 2012 Page  31

 O     (  2) Values  : 1.000  0.310579  0.000000  0.250000    0.407
             Sigmas  :        0.000566                        0.029
             Shft/esd:            0.01                         0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.830
             Sigmas  :                                        0.316
             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    7.119
             Sigmas  :                                        0.436
             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 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.14099                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.38913                                                                                                       
 Sigmas   :   0.571626E-01                                                                                                   
 Shift/esd:      -0.30                                                                                                       
 Wt. Frac.:    0.18070                                                                                                       
 Sigmas   :   0.609215E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.37894                                                                                                       
 Sigmas   :   0.130739                                                                                                       
 Shift/esd:      -0.30                                                                                                       
 Wt. Frac.:    0.42046                                                                                                       
 Sigmas   :   0.727520E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.66659                                                                                                       
 Sigmas   :   0.274682                                                                                                       
 Shift/esd:      -0.25                                                                                                       
 Wt. Frac.:    0.25785                                                                                                       
 Sigmas   :   0.788479E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.24

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.02759                                                                                                       
 Sigmas   :   0.538268E-01                                                                                                   
 Shift/esd:       0.36                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.13
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:55 2012 Page  32


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.904063  8.904063  8.904063    90.000    90.000    90.000     705.935
 Sigmas   :  0.002728  0.002728  0.002728     0.000     0.000     0.000       0.649
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922234  4.922234  4.922234    90.000    90.000    90.000     119.258
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742971  4.742971 12.958425    90.000    90.000   120.000     252.455
 Sigmas   :  0.000226  0.000226  0.001209     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589329  3.589329  5.175706    90.000    90.000    90.000      66.680
 Sigmas   :  0.000854  0.000854  0.002123     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.03

 CPU times for matrix build     2.22 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 498:      11.18 Time:    2.22 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:55 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  3756  7072.6     0.0307 0.0305 0.0504 0.0413 0.0000 0.0000     0   0.217   0.967
 Powder totals     3756  7072.6     0.0307 0.0305 0.0504 0.0413 0.0000 0.0000     0   0.217

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 499 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0726E+03 ( 3.8617E+01)
 Reduced CHI**2 =  1.894     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3793
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9834E-03      3.01

 The value of the determinant is  2.8472*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  0.143150  0.145551  0.443665    0.570
             Sigmas  :        0.004215  0.004012  0.001399         
             Shft/esd:           -0.70      0.86     -0.11         
 O1       moved  0.04A     sum(shift/e.s.d)**2 :    1.23

 NA    (  5) Values  : 1.000  0.174310  0.174310  0.174310    2.567
             Sigmas  :        0.002582  0.002582  0.002582         
             Shft/esd:            0.09      0.09      0.09         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.04
 Atomic parameter sum(shift/error)**2 for phase 1 :      1.25
 Calculated unit cell formula weight:   898.304, density:  2.113gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.029
             Sigmas  :                                        0.195
             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: 11.540gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353985    0.251
             Sigmas  :                            0.000285    0.071
             Shft/esd:                               -0.02     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:57 2012 Page  34

 O     (  2) Values  : 1.000  0.310571  0.000000  0.250000    0.406
             Sigmas  :        0.000566                        0.029
             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:  4.024gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.838
             Sigmas  :                                        0.315
             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    7.100
             Sigmas  :                                        0.437
             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:  6.137gm/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.:    0.14037                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.39854                                                                                                       
 Sigmas   :   0.562160E-01                                                                                                   
 Shift/esd:       0.17                                                                                                       
 Wt. Frac.:    0.18113                                                                                                       
 Sigmas   :   0.596198E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.39825                                                                                                       
 Sigmas   :   0.128577                                                                                                       
 Shift/esd:       0.15                                                                                                       
 Wt. Frac.:    0.42047                                                                                                       
 Sigmas   :   0.712347E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.70033                                                                                                       
 Sigmas   :   0.271261                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.25803                                                                                                       
 Sigmas   :   0.775079E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.07

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.01795                                                                                                       
 Sigmas   :   0.538407E-01                                                                                                   
 Shift/esd:      -0.18                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.03
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 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.903968  8.903968  8.903968    90.000    90.000    90.000     705.912
 Sigmas   :  0.002681  0.002681  0.002681     0.000     0.000     0.000       0.638
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922234  4.922234  4.922234    90.000    90.000    90.000     119.258
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742973  4.742973 12.958392    90.000    90.000   120.000     252.454
 Sigmas   :  0.000226  0.000226  0.001207     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589337  3.589337  5.175756    90.000    90.000    90.000      66.681
 Sigmas   :  0.000856  0.000856  0.002130     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.02

 CPU times for matrix build     2.22 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 499:       5.08 Time:    2.22 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:57 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  3756  7073.0     0.0307 0.0306 0.0503 0.0414 0.0000 0.0000     0   0.216   0.967
 Powder totals     3756  7073.0     0.0307 0.0306 0.0503 0.0414 0.0000 0.0000     0   0.216

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 500 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0730E+03 ( 3.8621E+01)
 Reduced CHI**2 =  1.894     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3790
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1010E-02      3.00

 The value of the determinant is  1.7173*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  0.149138  0.139430  0.443734    0.570
             Sigmas  :        0.005445  0.005395  0.001402         
             Shft/esd:            1.10     -1.13      0.05         
 O1       moved  0.08A     sum(shift/e.s.d)**2 :    2.50

 NA    (  5) Values  : 1.000  0.174335  0.174335  0.174335    2.567
             Sigmas  :        0.002598  0.002598  0.002598         
             Shft/esd:            0.01      0.01      0.01         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.08
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.50
 Calculated unit cell formula weight:   898.304, density:  2.113gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.026
             Sigmas  :                                        0.194
             Shft/esd:                                        -0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353990    0.248
             Sigmas  :                            0.000283    0.071
             Shft/esd:                                0.02    -0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:59 2012 Page  37

 O     (  2) Values  : 1.000  0.310566  0.000000  0.250000    0.407
             Sigmas  :        0.000561                        0.029
             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:  4.024gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.837
             Sigmas  :                                        0.316
             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    7.113
             Sigmas  :                                        0.437
             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:  6.137gm/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.:    0.14031                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.39813                                                                                                       
 Sigmas   :   0.562852E-01                                                                                                   
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.18099                                                                                                       
 Sigmas   :   0.596741E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.40101                                                                                                       
 Sigmas   :   0.127047                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.42052                                                                                                       
 Sigmas   :   0.703459E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.70774                                                                                                       
 Sigmas   :   0.271160                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.25819                                                                                                       
 Sigmas   :   0.774240E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.01689                                                                                                       
 Sigmas   :   0.528001E-01                                                                                                   
 Shift/esd:      -0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:49:59 2012 Page  38


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.903897  8.903897  8.903897    90.000    90.000    90.000     705.896
 Sigmas   :  0.002683  0.002683  0.002683     0.000     0.000     0.000       0.638
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922232  4.922232  4.922232    90.000    90.000    90.000     119.258
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742974  4.742974 12.958403    90.000    90.000   120.000     252.455
 Sigmas   :  0.000226  0.000226  0.001208     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589325  3.589325  5.175763    90.000    90.000    90.000      66.681
 Sigmas   :  0.000854  0.000854  0.002127     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.01

 CPU times for matrix build     2.20 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 500:      10.02 Time:    2.22 sec

----------------------------------------------
     Archiving SOD_30TNS.EXP as SOD_30TNS.O0D
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 14:50:05 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_30TNS.EXP
 The last history record is :
     HSTRY202 EXPGUI 1175 1177 (2 changes) -- 11/12/12 14:50:05                  
 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 14:50:05 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 14:50:05 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 0.1491   0 0.1394   0 0.4437   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 0.1743   0 0.1743   0 0.1743   0 2.6   4

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 2.0   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 0.3540   6 0.2   7
 O       2 O          18 2(100)  1.0000   0 0.3106   8 0.0000   0 0.2500   0 0.4   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 
 
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 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 2.8   A
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.1   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   
    8.903897   8.903897   8.903897   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   :   1.26136E-02   C   1.26136E-02   D   1.26136E-02   E  -3.06964E-10   0  -3.06964E-10   0  -3.06964E-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   
    4.922232   4.922232   4.922232   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   :   4.12739E-02   F   4.12739E-02  10   4.12739E-02  11  -1.00444E-09   0  -1.00444E-09   0  -1.00444E-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   
    4.742974   4.742974  12.958403   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   :   5.92703E-02  12   5.92703E-02  13   5.95521E-03  14   5.92703E-02  15  -7.91910E-10   0  -7.91910E-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   
    3.589325   3.589325   5.175763   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   :   7.76201E-02  16   7.76201E-02  17   3.73294E-02  18  -1.88896E-09   0  -1.30997E-09   0  -1.30997E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2

 Hist Elm:    PNT   1 1   nc
 Fraction:    1.3981      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:    4.4010      1A
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.7077      1B
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.0169      1C
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
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 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

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

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

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

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.547E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01   0 7.451E+00   0 0.000E+00   0 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.  : 0.14010E+01   0-0.21655E+00   0 0.22451E+00   0-0.19687E+00   0-0.16108E-01   0-0.39341E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.69795E-01   0 0.28865E-01   0 0.35138E-01   0-0.41980E-02   0-0.10314E-01   0-0.24420E-02   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.11303E-01   0 0.35770E-02   0 0.81720E-02   0 0.15462E-01   0 0.17051E-01   0 0.49520E-02   0

 The constraint matrix has     28 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  3756  7087.2     0.0307 0.0304 0.0504 0.0413 0.0000 0.0000     0   0.216   0.967
 Powder totals     3756  7087.2     0.0307 0.0304 0.0504 0.0413 0.0000 0.0000     0   0.216

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 501 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0872E+03 ( 3.8769E+01)
 Reduced CHI**2 =  1.897     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3782
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4179E-03      3.38

 The value of the determinant is  1.7229*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    9.143
             Sigmas  :                                        0.997
             Shft/esd:                                         5.80
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :   33.61

 O-2   (  2) Values  : 1.000  0.149138  0.139430  0.443734    1.681
             Sigmas  :                                        0.172
             Shft/esd:                                         6.45
 O1       moved  0.00A     sum(shift/e.s.d)**2 :   41.58

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000    9.143
             Sigmas  :                                        0.997
             Shft/esd:                                         5.80
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :   33.61

 NA    (  5) Values  : 1.000  0.174335  0.174335  0.174335    5.561
             Sigmas  :                                        1.107
             Shft/esd:                                         2.70
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    7.31

 Atomic parameter sum(shift/error)**2 for phase 1 :    116.11
 Calculated unit cell formula weight:   898.304, density:  2.113gm/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    1.658
             Sigmas  :                                        0.200
             Shft/esd:                                        -1.84
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    3.39

 Atomic parameter sum(shift/error)**2 for phase 2 :      3.39
 Calculated unit cell formula weight:   828.800, density: 11.540gm/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  0.353748    0.077
             Sigmas  :                            0.000283    0.073
             Shft/esd:                               -0.86    -2.34
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    6.21

 O     (  2) Values  : 1.000  0.309922  0.000000  0.250000    0.232
             Sigmas  :        0.000565                        0.040
             Shft/esd:           -1.14                        -4.36
 O        moved  0.00A     sum(shift/e.s.d)**2 :   20.29

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :     26.50
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.086
             Sigmas  :                                        0.305
             Shft/esd:                                        -2.46
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    6.07

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.185
             Sigmas  :                                        0.425
             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 :      6.10
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.27953                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.598150                                                                                                       
 Sigmas   :   0.706279E-01                                                                                                   
 Shift/esd:     -11.33                                                                                                       
 Wt. Frac.:    0.15426                                                                                                       
 Sigmas   :   0.154051E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.88079                                                                                                       
 Sigmas   :   0.184124                                                                                                       
 Shift/esd:     -13.69                                                                                                       
 Wt. Frac.:    0.35804                                                                                                       
 Sigmas   :   0.225014E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.71459                                                                                                       
 Sigmas   :   0.345189                                                                                                       
 Shift/esd:     -11.57                                                                                                       
 Wt. Frac.:    0.20817                                                                                                       
 Sigmas   :   0.209603E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :    449.45

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.05438                                                                                                       
 Sigmas   :   0.750620E-01                                                                                                   
 Shift/esd:      13.82                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    191.04

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.898608  8.898608  8.898608    90.000    90.000    90.000     704.638
 Sigmas   :  0.002806  0.002806  0.002806     0.000     0.000     0.000       0.667
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922284  4.922284  4.922284    90.000    90.000    90.000     119.261
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742904  4.742904 12.957045    90.000    90.000   120.000     252.421
 Sigmas   :  0.000228  0.000228  0.001213     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589153  3.589153  5.175975    90.000    90.000    90.000      66.677
 Sigmas   :  0.000850  0.000850  0.002112     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     49.35

 CPU times for matrix build     2.22 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 501:    1134.33 Time:    2.22 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:50:07 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  3756  21191.     0.0531 0.0439 0.1278 0.0888 0.0000 0.0000     0   0.072   0.966
 Powder totals     3756  21191.     0.0531 0.0439 0.1278 0.0888 0.0000 0.0000     0   0.072

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 502 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.1191E+04 ( 2.0193E+02)
 Reduced CHI**2 =  5.672     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3647
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1127E-02      2.95

 The value of the determinant is  1.1127*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   13.927
             Sigmas  :                                        2.400
             Shft/esd:                                         1.99
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    3.97

 O-2   (  2) Values  : 1.000  0.149138  0.139430  0.443734    1.696
             Sigmas  :                                        0.319
             Shft/esd:                                         0.05
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   13.927
             Sigmas  :                                        2.400
             Shft/esd:                                         1.99
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    3.97

 NA    (  5) Values  : 1.000  0.174335  0.174335  0.174335    7.975
             Sigmas  :                                        2.038
             Shft/esd:                                         1.18
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    1.40

 Atomic parameter sum(shift/error)**2 for phase 1 :      9.35
 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    1.737
             Sigmas  :                                        0.456
             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: 11.540gm/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  0.353742    0.097
             Sigmas  :                            0.000718    0.165
             Shft/esd:                               -0.01     0.12
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.310492  0.000000  0.250000    0.330
             Sigmas  :        0.001328                        0.071
             Shft/esd:            0.43                         1.39
 O        moved  0.00A     sum(shift/e.s.d)**2 :    2.12

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      2.14
 Calculated unit cell formula weight:   611.766, density:  4.024gm/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    1.627
             Sigmas  :                                        0.717
             Shft/esd:                                        -0.64
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.41

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.539
             Sigmas  :                                        1.163
             Shft/esd:                                         0.30
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.50
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.19425                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.974115                                                                                                       
 Sigmas   :   0.577272E-01                                                                                                   
 Shift/esd:       6.51                                                                                                       
 Wt. Frac.:    0.17458                                                                                                       
 Sigmas   :   0.853971E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.99082                                                                                                       
 Sigmas   :   0.115142                                                                                                       
 Shift/esd:       9.64                                                                                                       
 Wt. Frac.:    0.39565                                                                                                       
 Sigmas   :   0.920545E-02                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.41949                                                                                                       
 Sigmas   :   0.300547                                                                                                       
 Shift/esd:       5.67                                                                                                       
 Wt. Frac.:    0.23551                                                                                                       
 Sigmas   :   0.122441E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :    167.54

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.84272                                                                                                       
 Sigmas   :   0.164582                                                                                                       
 Shift/esd:      -1.29                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.65

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.898278  8.898278  8.898278    90.000    90.000    90.000     704.560
 Sigmas   :  0.003719  0.003719  0.003719     0.000     0.000     0.000       0.883
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922249  4.922249  4.922249    90.000    90.000    90.000     119.259
 Sigmas   :  0.000815  0.000815  0.000815     0.000     0.000     0.000       0.059
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742902  4.742902 12.956022    90.000    90.000   120.000     252.401
 Sigmas   :  0.000590  0.000590  0.003122     0.000     0.000     0.000       0.052
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589095  3.589095  5.176266    90.000    90.000    90.000      66.679
 Sigmas   :  0.002259  0.002259  0.005621     0.000     0.000     0.000       0.066
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.56

 CPU times for matrix build     2.22 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 502:     201.87 Time:    2.22 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:50:10 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  3756  6779.8     0.0300 0.0303 0.0460 0.0398 0.0000 0.0000     0   0.225   0.966
 Powder totals     3756  6779.8     0.0300 0.0303 0.0460 0.0398 0.0000 0.0000     0   0.225

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 503 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.7798E+03 ( 3.5213E+01)
 Reduced CHI**2 =  1.815     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.4008
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5172E-03      3.29

 The value of the determinant is  5.3462*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   16.134
             Sigmas  :                                        2.088
             Shft/esd:                                         1.06
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    1.12

 O-2   (  2) Values  : 1.000  0.149138  0.139430  0.443734    1.789
             Sigmas  :                                        0.203
             Shft/esd:                                         0.46
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   16.134
             Sigmas  :                                        2.088
             Shft/esd:                                         1.06
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    1.12

 NA    (  5) Values  : 1.000  0.174335  0.174335  0.174335    8.802
             Sigmas  :                                        1.527
             Shft/esd:                                         0.54
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.29

 Atomic parameter sum(shift/error)**2 for phase 1 :      2.74
 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    1.763
             Sigmas  :                                        0.176
             Shft/esd:                                         0.15
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.540gm/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  0.353681    0.133
             Sigmas  :                            0.000279    0.064
             Shft/esd:                               -0.22     0.56
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.36

 O     (  2) Values  : 1.000  0.310485  0.000000  0.250000    0.325
             Sigmas  :        0.000542                        0.031
             Shft/esd:           -0.01                        -0.14
 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 :      0.37
 Calculated unit cell formula weight:   611.766, density:  4.025gm/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    1.643
             Sigmas  :                                        0.231
             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    7.486
             Sigmas  :                                        0.431
             Shft/esd:                                        -0.12
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.18979                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00213                                                                                                       
 Sigmas   :   0.451158E-01                                                                                                   
 Shift/esd:       0.62                                                                                                       
 Wt. Frac.:    0.17548                                                                                                       
 Sigmas   :   0.651371E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.07912                                                                                                       
 Sigmas   :   0.110159                                                                                                       
 Shift/esd:       0.80                                                                                                       
 Wt. Frac.:    0.39798                                                                                                       
 Sigmas   :   0.857166E-02                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.54728                                                                                                       
 Sigmas   :   0.218075                                                                                                       
 Shift/esd:       0.59                                                                                                       
 Wt. Frac.:    0.23676                                                                                                       
 Sigmas   :   0.866604E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.37

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.82210                                                                                                       
 Sigmas   :   0.972271E-01                                                                                                   
 Shift/esd:      -0.21                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.04

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.897757  8.897757  8.897757    90.000    90.000    90.000     704.436
 Sigmas   :  0.002327  0.002327  0.002327     0.000     0.000     0.000       0.553
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922250  4.922250  4.922250    90.000    90.000    90.000     119.259
 Sigmas   :  0.000307  0.000307  0.000307     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742905  4.742905 12.955943    90.000    90.000   120.000     252.400
 Sigmas   :  0.000228  0.000228  0.001214     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589170  3.589170  5.176046    90.000    90.000    90.000      66.679
 Sigmas   :  0.000822  0.000822  0.002050     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.73

 CPU times for matrix build     2.20 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 503:       9.85 Time:    2.20 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:50:12 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  3756  6728.3     0.0299 0.0302 0.0486 0.0401 0.0000 0.0000     0   0.227   0.966
 Powder totals     3756  6728.3     0.0299 0.0302 0.0486 0.0401 0.0000 0.0000     0   0.227

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 504 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.7283E+03 ( 3.4617E+01)
 Reduced CHI**2 =  1.801     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.4010
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4752E-03      3.32

 The value of the determinant is  5.0671*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   16.650
             Sigmas  :                                        2.391
             Shft/esd:                                         0.22
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O-2   (  2) Values  : 1.000  0.149138  0.139430  0.443734    1.806
             Sigmas  :                                        0.211
             Shft/esd:                                         0.08
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   16.650
             Sigmas  :                                        2.391
             Shft/esd:                                         0.22
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 NA    (  5) Values  : 1.000  0.174335  0.174335  0.174335    8.835
             Sigmas  :                                        1.636
             Shft/esd:                                         0.02
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.10
 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    1.781
             Sigmas  :                                        0.173
             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: 11.540gm/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  0.353671    0.136
             Sigmas  :                            0.000274    0.064
             Shft/esd:                               -0.04     0.06
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.310538  0.000000  0.250000    0.329
             Sigmas  :        0.000528                        0.029
             Shft/esd:            0.10                         0.12
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.03
 Calculated unit cell formula weight:   611.766, density:  4.025gm/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    1.669
             Sigmas  :                                        0.226
             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    7.464
             Sigmas  :                                        0.419
             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 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.137gm/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.:    0.18783                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.01269                                                                                                       
 Sigmas   :   0.466461E-01                                                                                                   
 Shift/esd:       0.23                                                                                                       
 Wt. Frac.:    0.17550                                                                                                       
 Sigmas   :   0.666500E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.11959                                                                                                       
 Sigmas   :   0.115521                                                                                                       
 Shift/esd:       0.35                                                                                                       
 Wt. Frac.:    0.39905                                                                                                       
 Sigmas   :   0.888032E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:50:14 2012 Page  20


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.61150                                                                                                       
 Sigmas   :   0.225276                                                                                                       
 Shift/esd:       0.29                                                                                                       
 Wt. Frac.:    0.23762                                                                                                       
 Sigmas   :   0.884978E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.26

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.78575                                                                                                       
 Sigmas   :   0.988738E-01                                                                                                   
 Shift/esd:      -0.37                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.14

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.897434  8.897434  8.897434    90.000    90.000    90.000     704.359
 Sigmas   :  0.002373  0.002373  0.002373     0.000     0.000     0.000       0.564
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922254  4.922254  4.922254    90.000    90.000    90.000     119.259
 Sigmas   :  0.000301  0.000301  0.000301     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742906  4.742906 12.955958    90.000    90.000   120.000     252.400
 Sigmas   :  0.000223  0.000223  0.001183     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589225  3.589225  5.175886    90.000    90.000    90.000      66.679
 Sigmas   :  0.000801  0.000801  0.002000     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.29

 CPU times for matrix build     2.19 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 504:       0.95 Time:    2.19 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:50:14 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  3756  6723.1     0.0299 0.0301 0.0487 0.0402 0.0000 0.0000     0   0.227   0.966
 Powder totals     3756  6723.1     0.0299 0.0301 0.0487 0.0402 0.0000 0.0000     0   0.227

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 505 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.7231E+03 ( 3.4557E+01)
 Reduced CHI**2 =  1.800     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3956
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4619E-03      3.34

 The value of the determinant is  4.8859*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   16.772
             Sigmas  :                                        2.489
             Shft/esd:                                         0.05
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.149138  0.139430  0.443734    1.812
             Sigmas  :                                        0.215
             Shft/esd:                                         0.03
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   16.772
             Sigmas  :                                        2.489
             Shft/esd:                                         0.05
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.174335  0.174335  0.174335    8.804
             Sigmas  :                                        1.663
             Shft/esd:                                        -0.02
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.01
 Calculated unit cell formula weight:   898.304, density:  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    1.789
             Sigmas  :                                        0.175
             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: 11.540gm/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  0.353666    0.138
             Sigmas  :                            0.000275    0.064
             Shft/esd:                               -0.02     0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.310562  0.000000  0.250000    0.331
             Sigmas  :        0.000529                        0.029
             Shft/esd:            0.05                         0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.025gm/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    1.685
             Sigmas  :                                        0.228
             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    7.447
             Sigmas  :                                        0.418
             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:  6.137gm/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.:    0.18766                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.01318                                                                                                       
 Sigmas   :   0.477041E-01                                                                                                   
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.17542                                                                                                       
 Sigmas   :   0.681063E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.12386                                                                                                       
 Sigmas   :   0.118810                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.39923                                                                                                       
 Sigmas   :   0.912207E-02                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.61682                                                                                                       
 Sigmas   :   0.230921                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.23768                                                                                                       
 Sigmas   :   0.906261E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.78221                                                                                                       
 Sigmas   :   0.991774E-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    :  8.897261  8.897261  8.897261    90.000    90.000    90.000     704.318
 Sigmas   :  0.002409  0.002409  0.002409     0.000     0.000     0.000       0.572
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922255  4.922255  4.922255    90.000    90.000    90.000     119.259
 Sigmas   :  0.000302  0.000302  0.000302     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742908  4.742908 12.955976    90.000    90.000   120.000     252.400
 Sigmas   :  0.000223  0.000223  0.001183     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589247  3.589247  5.175819    90.000    90.000    90.000      66.679
 Sigmas   :  0.000802  0.000802  0.002002     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.07

 CPU times for matrix build     2.20 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 505:       0.10 Time:    2.20 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3756  6722.5     0.0299 0.0301 0.0488 0.0402 0.0000 0.0000     0   0.227   0.966
 Powder totals     3756  6722.5     0.0299 0.0301 0.0488 0.0402 0.0000 0.0000     0   0.227

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 506 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.7225E+03 ( 3.4550E+01)
 Reduced CHI**2 =  1.799     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3933
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4600E-03      3.34

 The value of the determinant is  4.8416*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   16.809
             Sigmas  :                                        2.507
             Shft/esd:                                         0.01
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.149138  0.139430  0.443734    1.814
             Sigmas  :                                        0.216
             Shft/esd:                                         0.01
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   16.809
             Sigmas  :                                        2.507
             Shft/esd:                                         0.01
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.174335  0.174335  0.174335    8.792
             Sigmas  :                                        1.663
             Shft/esd:                                        -0.01
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  2.118gm/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    1.792
             Sigmas  :                                        0.175
             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: 11.540gm/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  0.353664    0.139
             Sigmas  :                            0.000275    0.064
             Shft/esd:                               -0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.310574  0.000000  0.250000    0.331
             Sigmas  :        0.000530                        0.029
             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:  4.025gm/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    1.693
             Sigmas  :                                        0.229
             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    7.437
             Sigmas  :                                        0.418
             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:  6.137gm/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.:    0.18768                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.01288                                                                                                       
 Sigmas   :   0.478363E-01                                                                                                   
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.17539                                                                                                       
 Sigmas   :   0.683033E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.12387                                                                                                       
 Sigmas   :   0.119242                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.39927                                                                                                       
 Sigmas   :   0.915549E-02                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.61630                                                                                                       
 Sigmas   :   0.231781                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.23767                                                                                                       
 Sigmas   :   0.909716E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.78218                                                                                                       
 Sigmas   :   0.992764E-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    :  8.897171  8.897171  8.897171    90.000    90.000    90.000     704.297
 Sigmas   :  0.002413  0.002413  0.002413     0.000     0.000     0.000       0.573
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922256  4.922256  4.922256    90.000    90.000    90.000     119.259
 Sigmas   :  0.000303  0.000303  0.000303     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742909  4.742909 12.955986    90.000    90.000   120.000     252.401
 Sigmas   :  0.000223  0.000223  0.001183     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589255  3.589255  5.175795    90.000    90.000    90.000      66.678
 Sigmas   :  0.000802  0.000802  0.002004     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.02

 CPU times for matrix build     2.22 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 506:       0.02 Time:    2.23 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:50:19 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  3756  6722.5     0.0299 0.0301 0.0488 0.0402 0.0000 0.0000     0   0.227   0.966
 Powder totals     3756  6722.5     0.0299 0.0301 0.0488 0.0402 0.0000 0.0000     0   0.227

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 507 There were   3756 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.7225E+03 ( 3.4549E+01)
 Reduced CHI**2 =  1.799     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2068 R(F**2) =  0.3922
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4595E-03      3.34

 The value of the determinant is  4.8252*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   16.821
             Sigmas  :                                        2.512
             Shft/esd:                                         0.00
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.149138  0.139430  0.443734    1.816
             Sigmas  :                                        0.216
             Shft/esd:                                         0.01
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   16.821
             Sigmas  :                                        2.512
             Shft/esd:                                         0.00
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.174335  0.174335  0.174335    8.790
             Sigmas  :                                        1.662
             Shft/esd:                                         0.00
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  2.118gm/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    1.794
             Sigmas  :                                        0.176
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.540gm/cm**3
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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  0.353664    0.140
             Sigmas  :                            0.000275    0.064
             Shft/esd:                                0.00     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.310579  0.000000  0.250000    0.332
             Sigmas  :        0.000530                        0.029
             Shft/esd:            0.01                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.025gm/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    1.697
             Sigmas  :                                        0.230
             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    7.431
             Sigmas  :                                        0.418
             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:  6.137gm/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.:    0.18769                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.01274                                                                                                       
 Sigmas   :   0.478551E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.17537                                                                                                       
 Sigmas   :   0.683359E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.12374                                                                                                       
 Sigmas   :   0.119316                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.39928                                                                                                       
 Sigmas   :   0.916159E-02                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.61581                                                                                                       
 Sigmas   :   0.231980                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.23766                                                                                                       
 Sigmas   :   0.910569E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.78228                                                                                                       
 Sigmas   :   0.993321E-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    :  8.897123  8.897123  8.897123    90.000    90.000    90.000     704.286
 Sigmas   :  0.002414  0.002414  0.002414     0.000     0.000     0.000       0.573
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.922256  4.922256  4.922256    90.000    90.000    90.000     119.259
 Sigmas   :  0.000303  0.000303  0.000303     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742909  4.742909 12.955992    90.000    90.000   120.000     252.401
 Sigmas   :  0.000223  0.000223  0.001183     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589257  3.589257  5.175788    90.000    90.000    90.000      66.678
 Sigmas   :  0.000803  0.000803  0.002005     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.27 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 507:       0.01 Time:    2.27 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_30TNS.EXP as SOD_30TNS.O0F
----------------------------------------------

