1Sodalite                                                                    Version        Oct 29 21:47:41 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 :
     HSTRY183 GENLES  Win32  Oct 29 21:44:35 2012 Sdsq= 0.440E+04 S/E=  1.21     
 Data for bank  1 read from file PRL77413_77418-0.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   0.0223
 Histogram no.  1 on file SOD_20TNS.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.008461  9.008461  9.008461  angles =    90.000    90.000    90.000
  volume =     731.058
 Lattice parameters for phase 2 are:
  a,b,c  =  4.950602  4.950602  4.950602  angles =    90.000    90.000    90.000
  volume =     121.332
 Lattice parameters for phase 3 are:
  a,b,c  =  4.750808  4.750808 12.978244  angles =    90.000    90.000   120.000
  volume =     253.677
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588870  3.588870  5.183398  angles =    90.000    90.000    90.000
  volume =      66.762
 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  4864
 Number of reflections generated for phase 1 is  1369
 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  2319
 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  910
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Oct 29 21:47:44 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_20TNS.EXP
 The last history record is :
     HSTRY184 POWPREF Win32  Oct 29 21:47:41 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 21:47:44 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 21:47:44 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 0.3532   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3065   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 21:47:44 2012 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.1   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.6   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   
    9.008461   9.008461   9.008461   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   :   1.23225E-02   8   1.23225E-02   9   1.23225E-02   A  -2.99879E-10   0  -2.99879E-10   0  -2.99879E-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   
    4.950602   4.950602   4.950602   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   :   4.08022E-02   B   4.08022E-02   C   4.08022E-02   D  -9.92960E-10   0  -9.92960E-10   0  -9.92960E-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   
    4.750808   4.750808  12.978244   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   :   5.90750E-02   E   5.90750E-02   F   5.93701E-03  10   5.90750E-02  11  -7.89395E-10   0  -7.89395E-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   
    3.588870   3.588870   5.183398   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   :   7.76398E-02  12   7.76398E-02  13   3.72195E-02  14  -1.88944E-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 21:47:44 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    2.1023      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.3834      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.5274      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.6288      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 21:47:44 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 21:47:44 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  Oct 29 21:47:44 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.  : 0.15769E+01  19 0.96959E-01  1A 0.39407E+00  1B-0.35870E-01  1C 0.51723E-01  1D-0.15538E-01  1E
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.57435E-01  1F 0.41279E-01  20 0.71457E-01  21 0.33622E-01  22 0.41916E-01  23 0.30410E-01  24

 The constraint matrix has     36 terms
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:44 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  15358.     0.0447 0.0637 0.0781 0.1018 0.0000 0.0000     0   0.117   0.960
 Powder totals     3830  15358.     0.0447 0.0637 0.0781 0.1018 0.0000 0.0000     0   0.117

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 431 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5358E+04 ( 1.3256E+02)
 Reduced CHI**2 =  4.041     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.1540
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5151E-03      3.29

 The value of the determinant is  6.0708*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:  2.040gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.318
             Sigmas  :                                        0.183
             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: 11.343gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353413   -0.043
             Sigmas  :                            0.000361    0.085
             Shft/esd:                                0.62     0.82
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.06

 O     (  2) Values  : 1.000  0.306632  0.000000  0.250000   -0.055
             Sigmas  :        0.000574                        0.047
             Shft/esd:            0.25                         0.58
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.39

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      1.46
 Calculated unit cell formula weight:   611.766, density:  4.005gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:47 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    1.328
             Sigmas  :                                        0.333
             Shft/esd:                                         0.73
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.54

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.794
             Sigmas  :                                        0.563
             Shft/esd:                                         0.40
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.70
 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.:    0.10565                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.96597                                                                                                       
 Sigmas   :   0.981794E-01                                                                                                   
 Shift/esd:      -1.39                                                                                                       
 Wt. Frac.:    0.19163                                                                                                       
 Sigmas   :   0.773600E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.45339                                                                                                       
 Sigmas   :   0.189522                                                                                                       
 Shift/esd:       5.65                                                                                                       
 Wt. Frac.:    0.46431                                                                                                       
 Sigmas   :   0.730453E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.22599                                                                                                       
 Sigmas   :   0.384746                                                                                                       
 Shift/esd:       4.41                                                                                                       
 Wt. Frac.:    0.23841                                                                                                       
 Sigmas   :   0.849247E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     53.29

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.32603                                                                                                       
 Sigmas   :   0.546625E-01                                                                                                   
 Shift/esd:      -5.54                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     30.68

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.005786  9.005786  9.005786    90.000    90.000    90.000     730.407
 Sigmas   :  0.001566  0.001566  0.001566     0.000     0.000     0.000       0.381
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:47 2012 Page  11

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.947844  4.947844  4.947844    90.000    90.000    90.000     121.129
 Sigmas   :  0.000361  0.000361  0.000361     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.749973  4.749973 12.974817    90.000    90.000   120.000     253.521
 Sigmas   :  0.000311  0.000311  0.001643     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588891  3.588891  5.183574    90.000    90.000    90.000      66.765
 Sigmas   :  0.001197  0.001197  0.002907     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    836.22

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.489314E+00  -5.102188E-02   2.905890E-01  -1.418301E-01  -2.625675E-02  -5.910217E-02
 Sigmas   :   5.906708E-03   1.121099E-02   1.027140E-02   9.546428E-03   8.878753E-03   8.392331E-03
 Shift/esd:         -14.84         -13.20         -10.07         -11.10          -8.78          -5.19
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.418252E-02   3.286356E-02   7.077386E-02   3.389448E-02   4.289028E-02   3.004612E-02
 Sigmas   :   7.829389E-03   7.408630E-03   6.759861E-03   6.001552E-03   4.408064E-03   2.870948E-03
 Shift/esd:          -1.69          -1.14          -0.10           0.05           0.22          -0.13
 Background coef. sum(shift/error)**2 :    727.37

 CPU times for matrix build     2.48 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 431:    1110.32 Time:    2.48 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:47 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  9480.3     0.0351 0.0444 0.0657 0.0649 0.0000 0.0000     0   0.172   0.959
 Powder totals     3830  9480.3     0.0351 0.0444 0.0657 0.0649 0.0000 0.0000     0   0.172

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 432 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.4803E+03 ( 6.5138E+01)
 Reduced CHI**2 =  2.494     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.1546
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5199E-03      3.28

 The value of the determinant is  4.8260*10.0**(   -12)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.042gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.316
             Sigmas  :                                        0.188
             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: 11.362gm/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  0.353516   -0.012
             Sigmas  :                            0.000295    0.072
             Shft/esd:                                0.35     0.43
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.31

 O     (  2) Values  : 1.000  0.306705  0.000000  0.250000   -0.045
             Sigmas  :        0.000473                        0.039
             Shft/esd:            0.15                         0.25
 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 :      0.39
 Calculated unit cell formula weight:   611.766, density:  4.007gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:49 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    1.500
             Sigmas  :                                        0.284
             Shft/esd:                                         0.60
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.36

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.001
             Sigmas  :                                        0.454
             Shft/esd:                                         0.46
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.57
 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.:    0.10148                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.04335                                                                                                       
 Sigmas   :   0.919636E-01                                                                                                   
 Shift/esd:       0.84                                                                                                       
 Wt. Frac.:    0.19132                                                                                                       
 Sigmas   :   0.696332E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.69347                                                                                                       
 Sigmas   :   0.216822                                                                                                       
 Shift/esd:       1.11                                                                                                       
 Wt. Frac.:    0.46261                                                                                                       
 Sigmas   :   0.805297E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.78514                                                                                                       
 Sigmas   :   0.418475                                                                                                       
 Shift/esd:       1.34                                                                                                       
 Wt. Frac.:    0.24458                                                                                                       
 Sigmas   :   0.880106E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.72

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.32716                                                                                                       
 Sigmas   :   0.429898E-01                                                                                                   
 Shift/esd:       0.03                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.003100  9.003100  9.003100    90.000    90.000    90.000     729.754
 Sigmas   :  0.001511  0.001511  0.001511     0.000     0.000     0.000       0.367
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:49 2012 Page  14

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.945328  4.945328  4.945328    90.000    90.000    90.000     120.944
 Sigmas   :  0.000370  0.000370  0.000370     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.749429  4.749429 12.972554    90.000    90.000   120.000     253.419
 Sigmas   :  0.000251  0.000251  0.001333     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588928  3.588928  5.183592    90.000    90.000    90.000      66.767
 Sigmas   :  0.000950  0.000950  0.002301     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    659.89

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.488148E+00  -5.004906E-02   2.902425E-01  -1.409618E-01  -2.712975E-02  -5.931887E-02
 Sigmas   :   4.630588E-03   8.784229E-03   8.052855E-03   7.490155E-03   6.970293E-03   6.588731E-03
 Shift/esd:          -0.25           0.11          -0.04           0.12          -0.13          -0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.353707E-02   3.318829E-02   7.092768E-02   3.356875E-02   4.209898E-02   2.978091E-02
 Sigmas   :   6.148837E-03   5.818835E-03   5.311980E-03   4.714747E-03   3.463665E-03   2.254800E-03
 Shift/esd:          -0.10           0.06           0.03          -0.07          -0.23          -0.12
 Background coef. sum(shift/error)**2 :      0.19

 CPU times for matrix build     2.53 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 432:     235.42 Time:    2.53 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:49 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  8821.4     0.0339 0.0433 0.0647 0.0626 0.0000 0.0000     0   0.181   0.959
 Powder totals     3830  8821.4     0.0339 0.0433 0.0647 0.0626 0.0000 0.0000     0   0.181

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 433 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.8214E+03 ( 5.7581E+01)
 Reduced CHI**2 =  2.321     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.1404
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5211E-03      3.28

 The value of the determinant is  4.6003*10.0**(   -12)

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

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.312
             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: 11.379gm/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  0.353557   -0.002
             Sigmas  :                            0.000276    0.069
             Shft/esd:                                0.15     0.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.306730  0.000000  0.250000   -0.044
             Sigmas  :        0.000443                        0.036
             Shft/esd:            0.06                         0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.05
 Calculated unit cell formula weight:   611.766, density:  4.009gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:52 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    1.611
             Sigmas  :                                        0.274
             Shft/esd:                                         0.40
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.167
             Sigmas  :                                        0.426
             Shft/esd:                                         0.39
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.32
 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.:    0.10082                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.09467                                                                                                       
 Sigmas   :   0.906180E-01                                                                                                   
 Shift/esd:       0.57                                                                                                       
 Wt. Frac.:    0.19485                                                                                                       
 Sigmas   :   0.678688E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.67736                                                                                                       
 Sigmas   :   0.216399                                                                                                       
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.45848                                                                                                       
 Sigmas   :   0.804610E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.88883                                                                                                       
 Sigmas   :   0.423944                                                                                                       
 Shift/esd:       0.24                                                                                                       
 Wt. Frac.:    0.24585                                                                                                       
 Sigmas   :   0.884294E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.39

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.32995                                                                                                       
 Sigmas   :   0.414803E-01                                                                                                   
 Shift/esd:       0.07                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.000924  9.000924  9.000924    90.000    90.000    90.000     729.225
 Sigmas   :  0.001457  0.001457  0.001457     0.000     0.000     0.000       0.354
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:52 2012 Page  17

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.944088  4.944088  4.944088    90.000    90.000    90.000     120.853
 Sigmas   :  0.000340  0.000340  0.000340     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.749102  4.749102 12.971191    90.000    90.000   120.000     253.357
 Sigmas   :  0.000234  0.000234  0.001242     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588955  3.588955  5.183558    90.000    90.000    90.000      66.767
 Sigmas   :  0.000881  0.000881  0.002132     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    214.30

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.487479E+00  -4.955820E-02   2.900650E-01  -1.405071E-01  -2.755893E-02  -5.950889E-02
 Sigmas   :   4.462719E-03   8.463520E-03   7.761513E-03   7.222233E-03   6.722011E-03   6.353806E-03
 Shift/esd:          -0.15           0.06          -0.02           0.06          -0.06          -0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.316414E-02   3.330123E-02   7.101481E-02   3.333421E-02   4.161927E-02   2.961429E-02
 Sigmas   :   5.930157E-03   5.612342E-03   5.124900E-03   4.548030E-03   3.341244E-03   2.174733E-03
 Shift/esd:          -0.06           0.02           0.02          -0.05          -0.14          -0.08
 Background coef. sum(shift/error)**2 :      0.07

 CPU times for matrix build     2.48 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 433:      76.56 Time:    2.48 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:52 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  8640.7     0.0335 0.0429 0.0641 0.0618 0.0000 0.0000     0   0.184   0.958
 Powder totals     3830  8640.7     0.0335 0.0429 0.0641 0.0618 0.0000 0.0000     0   0.184

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 434 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.6407E+03 ( 5.5508E+01)
 Reduced CHI**2 =  2.273     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.1308
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5214E-03      3.28

 The value of the determinant is  4.5965*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:  2.046gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.311
             Sigmas  :                                        0.168
             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: 11.388gm/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  0.353575    0.001
             Sigmas  :                            0.000274    0.068
             Shft/esd:                                0.07     0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.306729  0.000000  0.250000   -0.045
             Sigmas  :        0.000440                        0.036
             Shft/esd:            0.00                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.010gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:54 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    1.692
             Sigmas  :                                        0.280
             Shft/esd:                                         0.29
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.302
             Sigmas  :                                        0.428
             Shft/esd:                                         0.31
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.10

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.18
 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.:    0.10072                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.10222                                                                                                       
 Sigmas   :   0.907130E-01                                                                                                   
 Shift/esd:       0.08                                                                                                       
 Wt. Frac.:    0.19536                                                                                                       
 Sigmas   :   0.678317E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.65803                                                                                                       
 Sigmas   :   0.213388                                                                                                       
 Shift/esd:      -0.09                                                                                                       
 Wt. Frac.:    0.45671                                                                                                       
 Sigmas   :   0.795239E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.94598                                                                                                       
 Sigmas   :   0.427185                                                                                                       
 Shift/esd:       0.13                                                                                                       
 Wt. Frac.:    0.24720                                                                                                       
 Sigmas   :   0.888616E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.03

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.33349                                                                                                       
 Sigmas   :   0.410781E-01                                                                                                   
 Shift/esd:       0.09                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.999085  8.999085  8.999085    90.000    90.000    90.000     728.778
 Sigmas   :  0.001440  0.001440  0.001440     0.000     0.000     0.000       0.350
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:54 2012 Page  20

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.943485  4.943485  4.943485    90.000    90.000    90.000     120.809
 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    :  4.748892  4.748892 12.970330    90.000    90.000   120.000     253.318
 Sigmas   :  0.000231  0.000231  0.001229     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588973  3.588973  5.183506    90.000    90.000    90.000      66.767
 Sigmas   :  0.000877  0.000877  0.002122     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     72.46

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.487210E+00  -4.932167E-02   2.899147E-01  -1.402287E-01  -2.773188E-02  -5.950772E-02
 Sigmas   :   4.415571E-03   8.373349E-03   7.679882E-03   7.147956E-03   6.652607E-03   6.287931E-03
 Shift/esd:          -0.06           0.03          -0.02           0.04          -0.03           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.300136E-02   3.331987E-02   7.103769E-02   3.326334E-02   4.147483E-02   2.957366E-02
 Sigmas   :   5.868619E-03   5.554447E-03   5.072788E-03   4.501421E-03   3.306864E-03   2.152259E-03
 Shift/esd:          -0.03           0.00           0.00          -0.02          -0.04          -0.02
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     2.53 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 434:      26.28 Time:    2.53 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:54 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  8579.8     0.0334 0.0428 0.0639 0.0617 0.0000 0.0000     0   0.185   0.958
 Powder totals     3830  8579.8     0.0334 0.0428 0.0639 0.0617 0.0000 0.0000     0   0.185

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 435 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.5798E+03 ( 5.4810E+01)
 Reduced CHI**2 =  2.257     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.1274
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5216E-03      3.28

 The value of the determinant is  4.5741*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:  2.047gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.313
             Sigmas  :                                        0.166
             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: 11.392gm/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  0.353585    0.000
             Sigmas  :                            0.000273    0.068
             Shft/esd:                                0.04    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306716  0.000000  0.250000   -0.047
             Sigmas  :        0.000438                        0.036
             Shft/esd:           -0.03                        -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:  4.010gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:57 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    1.754
             Sigmas  :                                        0.285
             Shft/esd:                                         0.22
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.407
             Sigmas  :                                        0.432
             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 :      0.11
 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.:    0.10076                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.10010                                                                                                       
 Sigmas   :   0.903656E-01                                                                                                   
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.19524                                                                                                       
 Sigmas   :   0.676074E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.64072                                                                                                       
 Sigmas   :   0.211581                                                                                                       
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.45569                                                                                                       
 Sigmas   :   0.790275E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.98279                                                                                                       
 Sigmas   :   0.430484                                                                                                       
 Shift/esd:       0.09                                                                                                       
 Wt. Frac.:    0.24831                                                                                                       
 Sigmas   :   0.894489E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.33672                                                                                                       
 Sigmas   :   0.409480E-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    :  8.997499  8.997499  8.997499    90.000    90.000    90.000     728.393
 Sigmas   :  0.001432  0.001432  0.001432     0.000     0.000     0.000       0.348
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:57 2012 Page  23

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.943179  4.943179  4.943179    90.000    90.000    90.000     120.787
 Sigmas   :  0.000322  0.000322  0.000322     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.748755  4.748755 12.969788    90.000    90.000   120.000     253.293
 Sigmas   :  0.000230  0.000230  0.001225     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588983  3.588983  5.183451    90.000    90.000    90.000      66.767
 Sigmas   :  0.000879  0.000879  0.002127     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     30.55

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.487071E+00  -4.918732E-02   2.898008E-01  -1.400340E-01  -2.782350E-02  -5.947006E-02
 Sigmas   :   4.399719E-03   8.342882E-03   7.652786E-03   7.123601E-03   6.629515E-03   6.265755E-03
 Shift/esd:          -0.03           0.02          -0.01           0.03          -0.01           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.290454E-02   3.331358E-02   7.103806E-02   3.323106E-02   4.142013E-02   2.956440E-02
 Sigmas   :   5.847733E-03   5.534883E-03   5.055360E-03   4.485700E-03   3.295172E-03   2.144651E-03
 Shift/esd:          -0.02           0.00           0.00          -0.01          -0.02           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.50 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 435:      11.18 Time:    2.50 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:47:57 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  8554.0     0.0334 0.0428 0.0639 0.0617 0.0000 0.0000     0   0.185   0.958
 Powder totals     3830  8554.0     0.0334 0.0428 0.0639 0.0617 0.0000 0.0000     0   0.185

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 436 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.5540E+03 ( 5.4514E+01)
 Reduced CHI**2 =  2.250     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.1262
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5218E-03      3.28

 The value of the determinant is  4.5450*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:  2.048gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.317
             Sigmas  :                                        0.166
             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: 11.394gm/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  0.353590   -0.001
             Sigmas  :                            0.000272    0.068
             Shft/esd:                                0.02    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306700  0.000000  0.250000   -0.049
             Sigmas  :        0.000436                        0.036
             Shft/esd:           -0.04                        -0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.011gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:00 2012 Page  25


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.800
             Sigmas  :                                        0.289
             Shft/esd:                                         0.16
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.489
             Sigmas  :                                        0.435
             Shft/esd:                                         0.19
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 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.:    0.10083                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.09625                                                                                                       
 Sigmas   :   0.900205E-01                                                                                                   
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.19501                                                                                                       
 Sigmas   :   0.674125E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.62638                                                                                                       
 Sigmas   :   0.210308                                                                                                       
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.45501                                                                                                       
 Sigmas   :   0.787023E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.00764                                                                                                       
 Sigmas   :   0.433164                                                                                                       
 Shift/esd:       0.06                                                                                                       
 Wt. Frac.:    0.24916                                                                                                       
 Sigmas   :   0.899629E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.33942                                                                                                       
 Sigmas   :   0.408985E-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    :  8.996115  8.996115  8.996115    90.000    90.000    90.000     728.056
 Sigmas   :  0.001427  0.001427  0.001427     0.000     0.000     0.000       0.346
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:00 2012 Page  26

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.943020  4.943020  4.943020    90.000    90.000    90.000     120.775
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.748665  4.748665 12.969444    90.000    90.000   120.000     253.277
 Sigmas   :  0.000230  0.000230  0.001223     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588987  3.588987  5.183403    90.000    90.000    90.000      66.767
 Sigmas   :  0.000882  0.000882  0.002134     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     16.38

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.486982E+00  -4.910135E-02   2.897134E-01  -1.398918E-01  -2.788088E-02  -5.943442E-02
 Sigmas   :   4.393265E-03   8.330271E-03   7.641675E-03   7.113893E-03   6.619918E-03   6.256392E-03
 Shift/esd:          -0.02           0.01          -0.01           0.02          -0.01           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.283347E-02   3.329790E-02   7.102747E-02   3.320611E-02   4.139060E-02   2.956264E-02
 Sigmas   :   5.838767E-03   5.526604E-03   5.048144E-03   4.479135E-03   3.290199E-03   2.141435E-03
 Shift/esd:          -0.01           0.00           0.00          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.48 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 436:       5.95 Time:    2.48 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:00 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  8540.6     0.0333 0.0428 0.0639 0.0616 0.0000 0.0000     0   0.186   0.957
 Powder totals     3830  8540.6     0.0333 0.0428 0.0639 0.0616 0.0000 0.0000     0   0.186

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 437 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.5406E+03 ( 5.4360E+01)
 Reduced CHI**2 =  2.247     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.1257
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5220E-03      3.28

 The value of the determinant is  4.5168*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:  2.049gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.320
             Sigmas  :                                        0.166
             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: 11.395gm/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  0.353593   -0.002
             Sigmas  :                            0.000272    0.068
             Shft/esd:                                0.01    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306683  0.000000  0.250000   -0.050
             Sigmas  :        0.000435                        0.036
             Shft/esd:           -0.04                        -0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.011gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:02 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    1.835
             Sigmas  :                                        0.293
             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    5.552
             Sigmas  :                                        0.438
             Shft/esd:                                         0.14
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.03
 Calculated unit cell formula weight:   246.436, density:  6.129gm/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.:    0.10090                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.09246                                                                                                       
 Sigmas   :   0.897469E-01                                                                                                   
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.19479                                                                                                       
 Sigmas   :   0.672722E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.61462                                                                                                       
 Sigmas   :   0.209361                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.45451                                                                                                       
 Sigmas   :   0.784731E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.02468                                                                                                       
 Sigmas   :   0.435196                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.24980                                                                                                       
 Sigmas   :   0.903696E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.34166                                                                                                       
 Sigmas   :   0.408785E-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    :  8.994894  8.994894  8.994894    90.000    90.000    90.000     727.760
 Sigmas   :  0.001424  0.001424  0.001424     0.000     0.000     0.000       0.346
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:02 2012 Page  29

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942937  4.942937  4.942937    90.000    90.000    90.000     120.769
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.748605  4.748605 12.969223    90.000    90.000   120.000     253.266
 Sigmas   :  0.000230  0.000230  0.001221     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588986  3.588986  5.183365    90.000    90.000    90.000      66.766
 Sigmas   :  0.000885  0.000885  0.002141     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     10.60

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.486917E+00  -4.903825E-02   2.896420E-01  -1.397828E-01  -2.792108E-02  -5.940547E-02
 Sigmas   :   4.390017E-03   8.324091E-03   7.636162E-03   7.109333E-03   6.615135E-03   6.251669E-03
 Shift/esd:          -0.01           0.01          -0.01           0.02          -0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.277598E-02   3.327904E-02   7.101138E-02   3.318296E-02   4.137034E-02   2.956339E-02
 Sigmas   :   5.834137E-03   5.522385E-03   5.044521E-03   4.475792E-03   3.287613E-03   2.139778E-03
 Shift/esd:          -0.01           0.00           0.00          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.53 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 437:       3.79 Time:    2.53 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:02 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  8532.4     0.0333 0.0428 0.0638 0.0616 0.0000 0.0000     0   0.186   0.957
 Powder totals     3830  8532.4     0.0333 0.0428 0.0638 0.0616 0.0000 0.0000     0   0.186

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 438 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.5324E+03 ( 5.4266E+01)
 Reduced CHI**2 =  2.245     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.1256
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5221E-03      3.28

 The value of the determinant is  4.4924*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:  2.050gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.324
             Sigmas  :                                        0.166
             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: 11.396gm/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  0.353595   -0.003
             Sigmas  :                            0.000272    0.068
             Shft/esd:                                0.01    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306667  0.000000  0.250000   -0.052
             Sigmas  :        0.000434                        0.036
             Shft/esd:           -0.04                        -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:  4.011gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:05 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    1.862
             Sigmas  :                                        0.296
             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    5.601
             Sigmas  :                                        0.440
             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:  6.129gm/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.:    0.10096                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.08910                                                                                                       
 Sigmas   :   0.895369E-01                                                                                                   
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.19460                                                                                                       
 Sigmas   :   0.671738E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.60498                                                                                                       
 Sigmas   :   0.208638                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.45414                                                                                                       
 Sigmas   :   0.783056E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.03654                                                                                                       
 Sigmas   :   0.436687                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.25029                                                                                                       
 Sigmas   :   0.906787E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.34349                                                                                                       
 Sigmas   :   0.408722E-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    :  8.993809  8.993809  8.993809    90.000    90.000    90.000     727.497
 Sigmas   :  0.001421  0.001421  0.001421     0.000     0.000     0.000       0.345
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:05 2012 Page  32

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942892  4.942892  4.942892    90.000    90.000    90.000     120.766
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.748564  4.748564 12.969078    90.000    90.000   120.000     253.259
 Sigmas   :  0.000230  0.000230  0.001220     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588982  3.588982  5.183335    90.000    90.000    90.000      66.765
 Sigmas   :  0.000887  0.000887  0.002147     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      7.68

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.486865E+00  -4.898780E-02   2.895808E-01  -1.396966E-01  -2.795141E-02  -5.938281E-02
 Sigmas   :   4.388127E-03   8.320474E-03   7.632986E-03   7.106752E-03   6.612312E-03   6.248841E-03
 Shift/esd:          -0.01           0.01          -0.01           0.01           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.272687E-02   3.325872E-02   7.099223E-02   3.316044E-02   4.135410E-02   2.956471E-02
 Sigmas   :   5.831302E-03   5.519815E-03   5.042337E-03   4.473764E-03   3.286027E-03   2.138767E-03
 Shift/esd:          -0.01           0.00           0.00          -0.01           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.51 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 438:       2.70 Time:    2.51 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:05 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  8526.7     0.0333 0.0428 0.0638 0.0616 0.0000 0.0000     0   0.186   0.957
 Powder totals     3830  8526.7     0.0333 0.0428 0.0638 0.0616 0.0000 0.0000     0   0.186

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 439 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.5267E+03 ( 5.4200E+01)
 Reduced CHI**2 =  2.243     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.1255
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5222E-03      3.28

 The value of the determinant is  4.4733*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:  2.050gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.328
             Sigmas  :                                        0.166
             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: 11.396gm/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  0.353596   -0.004
             Sigmas  :                            0.000271    0.068
             Shft/esd:                                0.00    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306653  0.000000  0.250000   -0.053
             Sigmas  :        0.000434                        0.036
             Shft/esd:           -0.03                        -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:  4.011gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:07 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    1.882
             Sigmas  :                                        0.297
             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    5.639
             Sigmas  :                                        0.442
             Shft/esd:                                         0.09
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.129gm/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.:    0.10102                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.08621                                                                                                       
 Sigmas   :   0.893688E-01                                                                                                   
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.19445                                                                                                       
 Sigmas   :   0.670996E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.59706                                                                                                       
 Sigmas   :   0.208049                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.45386                                                                                                       
 Sigmas   :   0.781701E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.04499                                                                                                       
 Sigmas   :   0.437743                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Wt. Frac.:    0.25067                                                                                                       
 Sigmas   :   0.909046E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.34500                                                                                                       
 Sigmas   :   0.408671E-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    :  8.992838  8.992838  8.992838    90.000    90.000    90.000     727.261
 Sigmas   :  0.001420  0.001420  0.001420     0.000     0.000     0.000       0.344
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:07 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942866  4.942866  4.942866    90.000    90.000    90.000     120.764
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.748535  4.748535 12.968982    90.000    90.000   120.000     253.254
 Sigmas   :  0.000230  0.000230  0.001219     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588975  3.588975  5.183311    90.000    90.000    90.000      66.765
 Sigmas   :  0.000889  0.000889  0.002151     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      5.90

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.486821E+00  -4.894403E-02   2.895260E-01  -1.396258E-01  -2.797536E-02  -5.936469E-02
 Sigmas   :   4.387016E-03   8.317981E-03   7.630867E-03   7.104975E-03   6.610328E-03   6.246801E-03
 Shift/esd:          -0.01           0.01          -0.01           0.01           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.268396E-02   3.323858E-02   7.097212E-02   3.313924E-02   4.134064E-02   2.956663E-02
 Sigmas   :   5.829256E-03   5.517999E-03   5.040850E-03   4.472384E-03   3.284922E-03   2.138065E-03
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.50 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 439:       2.05 Time:    2.50 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:07 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  8522.5     0.0333 0.0427 0.0638 0.0615 0.0000 0.0000     0   0.186   0.957
 Powder totals     3830  8522.5     0.0333 0.0427 0.0638 0.0615 0.0000 0.0000     0   0.186

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 440 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.5225E+03 ( 5.4152E+01)
 Reduced CHI**2 =  2.242     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.1254
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5223E-03      3.28

 The value of the determinant is  4.4591*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:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.331
             Sigmas  :                                        0.167
             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: 11.396gm/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  0.353597   -0.005
             Sigmas  :                            0.000271    0.068
             Shft/esd:                                0.00    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306639  0.000000  0.250000   -0.054
             Sigmas  :        0.000433                        0.036
             Shft/esd:           -0.03                        -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:  4.011gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:10 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    1.897
             Sigmas  :                                        0.299
             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    5.670
             Sigmas  :                                        0.443
             Shft/esd:                                         0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.129gm/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.:    0.10107                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.08370                                                                                                       
 Sigmas   :   0.892316E-01                                                                                                   
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.19431                                                                                                       
 Sigmas   :   0.670430E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.59037                                                                                                       
 Sigmas   :   0.207557                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.45364                                                                                                       
 Sigmas   :   0.780580E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.05097                                                                                                       
 Sigmas   :   0.438485                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.25097                                                                                                       
 Sigmas   :   0.910707E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.34628                                                                                                       
 Sigmas   :   0.408608E-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    :  8.991963  8.991963  8.991963    90.000    90.000    90.000     727.049
 Sigmas   :  0.001418  0.001418  0.001418     0.000     0.000     0.000       0.344
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:48:10 2012 Page  38

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942851  4.942851  4.942851    90.000    90.000    90.000     120.763
 Sigmas   :  0.000321  0.000321  0.000321     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.748514  4.748514 12.968913    90.000    90.000   120.000     253.250
 Sigmas   :  0.000230  0.000230  0.001219     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588968  3.588968  5.183292    90.000    90.000    90.000      66.764
 Sigmas   :  0.000890  0.000890  0.002155     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.70

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.486783E+00  -4.890490E-02   2.894764E-01  -1.395660E-01  -2.799475E-02  -5.934970E-02
 Sigmas   :   4.386105E-03   8.316192E-03   7.629367E-03   7.103735E-03   6.608950E-03   6.245381E-03
 Shift/esd:          -0.01           0.00          -0.01           0.01           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.264589E-02   3.321904E-02   7.095169E-02   3.311919E-02   4.132896E-02   2.956861E-02
 Sigmas   :   5.827799E-03   5.516679E-03   5.039739E-03   4.471347E-03   3.284106E-03   2.137549E-03
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 440:       1.62 Time:    2.61 sec

----------------------------------------------
     Archiving SOD_20TNS.EXP as SOD_20TNS.O02
----------------------------------------------


----------------------------------------------
     Archiving SOD_20TNS.EXP as SOD_20TNS.O03
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 14:39:50 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 :
     HSTRY188 EXPGUI 1175 1177 (3 changes) -- 11/12/12 14:39:50                  
 Data for bank  1 read from file PRL77413_77418-0.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   16.4440   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   0.0222
 Histogram no.  1 on file SOD_20TNS.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 =   0.03 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  904
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Nov 12 14:39:54 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_20TNS.EXP
 The last history record is :
     HSTRY189 POWPREF Win32  Nov 12 14:39:50 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 14:39:54 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 14:39:54 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  Nov 12 14:39:54 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  Nov 12 14:39:54 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      0.90   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 14:39:54 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 14:39:54 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 14:39:54 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.  : 0.14712E+01   0-0.13820E+00   0 0.28944E+00   0-0.14441E+00   0-0.25747E-01   0-0.73038E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.21650E-01   0-0.13157E-01   0 0.22527E-01   0-0.13079E-01   0 0.72010E-02   0-0.34280E-02   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20738E-01   0-0.11294E-01   0-0.44170E-02   0 0.61360E-02   0 0.10904E-01   0-0.47520E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn         23   pn         24   pn
 Coeff.  :-0.71700E-02   0-0.53500E-02   0 0.13931E-01   0 0.77180E-02   0 0.21430E-02   0 0.67500E-03   0
 Param.  :         25   pn         26   pn         27   pn         28   pn
 Coeff.  :-0.83500E-02   0-0.38040E-02   0 0.76510E-02   0-0.87510E-02   0

 The constraint matrix has     24 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:39:54 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  3754  12168.     0.0399 0.0386 0.0676 0.0552 0.0000 0.0000     0   0.129   0.960
 Powder totals     3754  12168.     0.0399 0.0386 0.0676 0.0552 0.0000 0.0000     0   0.129

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 441 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2168E+04 ( 9.7522E+01)
 Reduced CHI**2 =  3.256     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.9881
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1180E-02      2.93

 The value of the determinant is  4.1523*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:  2.052gm/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    1.817
             Sigmas  :                                        0.187
             Shft/esd:                                         2.60
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    6.75

 Atomic parameter sum(shift/error)**2 for phase 2 :      6.75
 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  0.354307    0.041
             Sigmas  :                            0.000328    0.076
             Shft/esd:                                2.17     0.62
 Al       moved  0.01A     sum(shift/e.s.d)**2 :    5.07

 O     (  2) Values  : 1.000  0.307997  0.000000  0.250000    0.105
             Sigmas  :        0.000514                        0.023
             Shft/esd:            2.64                         7.02
 O        moved  0.01A     sum(shift/e.s.d)**2 :   56.28

 Maximum atom shift:   0.01
 Atomic parameter sum(shift/error)**2 for phase 3 :     61.35
 Calculated unit cell formula weight:   611.766, density:  4.011gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:39:56 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    3.409
             Sigmas  :                                        0.306
             Shft/esd:                                         4.94
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :   24.44

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.226
             Sigmas  :                                        0.504
             Shft/esd:                                        -0.88
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.78

 Atomic parameter sum(shift/error)**2 for phase 4 :     25.22
 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.:    0.93672E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.27441                                                                                                       
 Sigmas   :   0.101289                                                                                                       
 Shift/esd:       1.88                                                                                                       
 Wt. Frac.:    0.19656                                                                                                       
 Sigmas   :   0.703315E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.84361                                                                                                       
 Sigmas   :   0.233266                                                                                                       
 Shift/esd:       1.09                                                                                                       
 Wt. Frac.:    0.43657                                                                                                       
 Sigmas   :   0.838419E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.6311                                                                                                       
 Sigmas   :   0.458020                                                                                                       
 Shift/esd:       3.45                                                                                                       
 Wt. Frac.:    0.27319                                                                                                       
 Sigmas   :   0.855447E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     16.63

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.29720                                                                                                       
 Sigmas   :   0.449293E-01                                                                                                   
 Shift/esd:      -1.09                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.19

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.991625  8.991625  8.991625    90.000    90.000    90.000     726.967
 Sigmas   :  0.001704  0.001704  0.001704     0.000     0.000     0.000       0.413
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:39:56 2012 Page  11

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942135  4.942135  4.942135    90.000    90.000    90.000     120.710
 Sigmas   :  0.000389  0.000389  0.000389     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747980  4.747980 12.968308    90.000    90.000   120.000     253.181
 Sigmas   :  0.000278  0.000278  0.001466     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589260  3.589260  5.181965    90.000    90.000    90.000      66.758
 Sigmas   :  0.001062  0.001062  0.002561     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     87.66

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 441:     421.61 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:39:56 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  3754  9450.6     0.0352 0.0365 0.0646 0.0538 0.0000 0.0000     0   0.163   0.960
 Powder totals     3754  9450.6     0.0352 0.0365 0.0646 0.0538 0.0000 0.0000     0   0.163

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 442 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.4506E+03 ( 6.6089E+01)
 Reduced CHI**2 =  2.529     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.6153
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1132E-02      2.95

 The value of the determinant is  2.6261*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:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.110
             Sigmas  :                                        0.197
             Shft/esd:                                         1.48
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    2.20

 Atomic parameter sum(shift/error)**2 for phase 2 :      2.20
 Calculated unit cell formula weight:   828.800, density: 11.401gm/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  0.354663    0.090
             Sigmas  :                            0.000292    0.069
             Shft/esd:                                1.22     0.70
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.97

 O     (  2) Values  : 1.000  0.308933  0.000000  0.250000    0.234
             Sigmas  :        0.000510                        0.024
             Shft/esd:            1.83                         5.29
 O        moved  0.00A     sum(shift/e.s.d)**2 :   31.33

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :     33.30
 Calculated unit cell formula weight:   611.766, density:  4.012gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:39:59 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    4.728
             Sigmas  :                                        0.363
             Shft/esd:                                         3.63
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :   13.20

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.216
             Sigmas  :                                        0.406
             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 :     13.20
 Calculated unit cell formula weight:   246.436, density:  6.130gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.90716E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.29904                                                                                                       
 Sigmas   :   0.101254                                                                                                       
 Shift/esd:       0.24                                                                                                       
 Wt. Frac.:    0.19242                                                                                                       
 Sigmas   :   0.684396E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.92349                                                                                                       
 Sigmas   :   0.221905                                                                                                       
 Shift/esd:       0.36                                                                                                       
 Wt. Frac.:    0.42773                                                                                                       
 Sigmas   :   0.784535E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6180                                                                                                       
 Sigmas   :   0.486957                                                                                                       
 Shift/esd:       2.03                                                                                                       
 Wt. Frac.:    0.28913                                                                                                       
 Sigmas   :   0.861478E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      4.30

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.29844                                                                                                       
 Sigmas   :   0.397897E-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    :  8.991492  8.991492  8.991492    90.000    90.000    90.000     726.935
 Sigmas   :  0.001560  0.001560  0.001560     0.000     0.000     0.000       0.378
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:39:59 2012 Page  14

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941771  4.941771  4.941771    90.000    90.000    90.000     120.683
 Sigmas   :  0.000348  0.000348  0.000348     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747661  4.747661 12.967883    90.000    90.000   120.000     253.139
 Sigmas   :  0.000250  0.000250  0.001330     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589563  3.589563  5.181329    90.000    90.000    90.000      66.761
 Sigmas   :  0.000905  0.000905  0.002175     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     34.50

 CPU times for matrix build     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 442:     211.27 Time:    2.72 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:39:59 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  3754  8560.6     0.0335 0.0357 0.0640 0.0536 0.0000 0.0000     0   0.179   0.960
 Powder totals     3754  8560.6     0.0335 0.0357 0.0640 0.0536 0.0000 0.0000     0   0.179

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 443 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.5606E+03 ( 5.5795E+01)
 Reduced CHI**2 =  2.291     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.4239
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1144E-02      2.94

 The value of the determinant is  1.9965*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:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.251
             Sigmas  :                                        0.209
             Shft/esd:                                         0.68
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.46

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.46
 Calculated unit cell formula weight:   828.800, density: 11.404gm/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  0.354823    0.130
             Sigmas  :                            0.000279    0.068
             Shft/esd:                                0.57     0.60
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.69

 O     (  2) Values  : 1.000  0.309444  0.000000  0.250000    0.317
             Sigmas  :        0.000528                        0.026
             Shft/esd:            0.97                         3.16
 O        moved  0.00A     sum(shift/e.s.d)**2 :   10.92

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :     11.61
 Calculated unit cell formula weight:   611.766, density:  4.013gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:02 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    5.770
             Sigmas  :                                        0.422
             Shft/esd:                                         2.47
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    6.10

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.353
             Sigmas  :                                        0.373
             Shft/esd:                                         0.37
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 Atomic parameter sum(shift/error)**2 for phase 4 :      6.23
 Calculated unit cell formula weight:   246.436, density:  6.130gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.89007E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.29337                                                                                                       
 Sigmas   :   0.994540E-01                                                                                                   
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.18833                                                                                                       
 Sigmas   :   0.662906E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.96770                                                                                                       
 Sigmas   :   0.213951                                                                                                       
 Shift/esd:       0.21                                                                                                       
 Wt. Frac.:    0.42235                                                                                                       
 Sigmas   :   0.749142E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.2986                                                                                                       
 Sigmas   :   0.526427                                                                                                       
 Shift/esd:       1.29                                                                                                       
 Wt. Frac.:    0.30031                                                                                                       
 Sigmas   :   0.899400E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.72

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.29676                                                                                                       
 Sigmas   :   0.379942E-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    :  8.991470  8.991470  8.991470    90.000    90.000    90.000     726.929
 Sigmas   :  0.001484  0.001484  0.001484     0.000     0.000     0.000       0.360
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:02 2012 Page  17

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941590  4.941590  4.941590    90.000    90.000    90.000     120.670
 Sigmas   :  0.000340  0.000340  0.000340     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747470  4.747470 12.967609    90.000    90.000   120.000     253.113
 Sigmas   :  0.000238  0.000238  0.001280     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589863  3.589863  5.180951    90.000    90.000    90.000      66.768
 Sigmas   :  0.000859  0.000859  0.002061     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     12.43

 CPU times for matrix build     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 443:      79.44 Time:    2.72 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:02 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  3754  8206.4     0.0328 0.0353 0.0636 0.0533 0.0000 0.0000     0   0.187   0.960
 Powder totals     3754  8206.4     0.0328 0.0353 0.0636 0.0533 0.0000 0.0000     0   0.187

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 444 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.2064E+03 ( 5.1697E+01)
 Reduced CHI**2 =  2.196     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.3395
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1158E-02      2.94

 The value of the determinant is  1.6933*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:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.312
             Sigmas  :                                        0.217
             Shft/esd:                                         0.28
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.08
 Calculated unit cell formula weight:   828.800, density: 11.405gm/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  0.354890    0.160
             Sigmas  :                            0.000276    0.068
             Shft/esd:                                0.24     0.43
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.24

 O     (  2) Values  : 1.000  0.309661  0.000000  0.250000    0.365
             Sigmas  :        0.000547                        0.028
             Shft/esd:            0.40                         1.69
 O        moved  0.00A     sum(shift/e.s.d)**2 :    3.03

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      3.27
 Calculated unit cell formula weight:   611.766, density:  4.013gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:04 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    6.595
             Sigmas  :                                        0.476
             Shft/esd:                                         1.74
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    3.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.525
             Sigmas  :                                        0.365
             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 :      3.24
 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.:    0.87813E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.28757                                                                                                       
 Sigmas   :   0.987696E-01                                                                                                   
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.18534                                                                                                       
 Sigmas   :   0.651908E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.98702                                                                                                       
 Sigmas   :   0.211505                                                                                                       
 Shift/esd:       0.09                                                                                                       
 Wt. Frac.:    0.41784                                                                                                       
 Sigmas   :   0.736345E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.8272                                                                                                       
 Sigmas   :   0.572141                                                                                                       
 Shift/esd:       0.92                                                                                                       
 Wt. Frac.:    0.30901                                                                                                       
 Sigmas   :   0.952388E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.87

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.29559                                                                                                       
 Sigmas   :   0.372950E-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    :  8.991498  8.991498  8.991498    90.000    90.000    90.000     726.936
 Sigmas   :  0.001455  0.001455  0.001455     0.000     0.000     0.000       0.353
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:04 2012 Page  20

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941505  4.941505  4.941505    90.000    90.000    90.000     120.664
 Sigmas   :  0.000340  0.000340  0.000340     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747351  4.747351 12.967445    90.000    90.000   120.000     253.097
 Sigmas   :  0.000235  0.000235  0.001266     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590152  3.590152  5.180664    90.000    90.000    90.000      66.775
 Sigmas   :  0.000854  0.000854  0.002051     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.91

 CPU times for matrix build     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 444:      29.11 Time:    2.72 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:04 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  3754  8072.0     0.0325 0.0351 0.0632 0.0530 0.0000 0.0000     0   0.189   0.960
 Powder totals     3754  8072.0     0.0325 0.0351 0.0632 0.0530 0.0000 0.0000     0   0.189

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 445 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.0720E+03 ( 5.0143E+01)
 Reduced CHI**2 =  2.160     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.3051
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1167E-02      2.93

 The value of the determinant is  1.5245*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:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.339
             Sigmas  :                                        0.221
             Shft/esd:                                         0.12
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.406gm/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  0.354914    0.178
             Sigmas  :                            0.000277    0.068
             Shft/esd:                                0.09     0.27
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 O     (  2) Values  : 1.000  0.309716  0.000000  0.250000    0.389
             Sigmas  :        0.000560                        0.029
             Shft/esd:            0.10                         0.85
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.72

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.80
 Calculated unit cell formula weight:   611.766, density:  4.014gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:07 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    7.250
             Sigmas  :                                        0.521
             Shft/esd:                                         1.26
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    1.58

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.691
             Sigmas  :                                        0.365
             Shft/esd:                                         0.45
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.79
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.86913E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.28503                                                                                                       
 Sigmas   :   0.986096E-01                                                                                                   
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.18323                                                                                                       
 Sigmas   :   0.645846E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.99428                                                                                                       
 Sigmas   :   0.210953                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.41399                                                                                                       
 Sigmas   :   0.731709E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.2475                                                                                                       
 Sigmas   :   0.616480                                                                                                       
 Shift/esd:       0.68                                                                                                       
 Wt. Frac.:    0.31586                                                                                                       
 Sigmas   :   0.100560E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.47

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.29491                                                                                                       
 Sigmas   :   0.370726E-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    :  8.991549  8.991549  8.991549    90.000    90.000    90.000     726.949
 Sigmas   :  0.001445  0.001445  0.001445     0.000     0.000     0.000       0.350
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:07 2012 Page  23

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941467  4.941467  4.941467    90.000    90.000    90.000     120.661
 Sigmas   :  0.000341  0.000341  0.000341     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747275  4.747275 12.967350    90.000    90.000   120.000     253.088
 Sigmas   :  0.000234  0.000234  0.001265     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590419  3.590419  5.180415    90.000    90.000    90.000      66.781
 Sigmas   :  0.000861  0.000861  0.002072     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.27

 CPU times for matrix build     2.75 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 445:      11.83 Time:    2.75 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:07 2012 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3754  8017.7     0.0324 0.0350 0.0630 0.0528 0.0000 0.0000     0   0.190   0.960
 Powder totals     3754  8017.7     0.0324 0.0350 0.0630 0.0528 0.0000 0.0000     0   0.190

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 446 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.0177E+03 ( 4.9515E+01)
 Reduced CHI**2 =  2.145     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2907
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1172E-02      2.93

 The value of the determinant is  1.4223*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:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.352
             Sigmas  :                                        0.222
             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: 11.406gm/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  0.354919    0.189
             Sigmas  :                            0.000278    0.069
             Shft/esd:                                0.02     0.16
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.309698  0.000000  0.250000    0.401
             Sigmas  :        0.000568                        0.030
             Shft/esd:           -0.03                         0.40
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.014gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:10 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    7.767
             Sigmas  :                                        0.557
             Shft/esd:                                         0.93
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.86

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.835
             Sigmas  :                                        0.368
             Shft/esd:                                         0.39
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.01
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.86230E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.28404                                                                                                       
 Sigmas   :   0.986162E-01                                                                                                   
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.18171                                                                                                       
 Sigmas   :   0.642002E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.99642                                                                                                       
 Sigmas   :   0.210899                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.41086                                                                                                       
 Sigmas   :   0.729645E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.5780                                                                                                       
 Sigmas   :   0.655353                                                                                                       
 Shift/esd:       0.50                                                                                                       
 Wt. Frac.:    0.32120                                                                                                       
 Sigmas   :   0.105234E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.25

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.29459                                                                                                       
 Sigmas   :   0.370104E-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    :  8.991615  8.991615  8.991615    90.000    90.000    90.000     726.964
 Sigmas   :  0.001441  0.001441  0.001441     0.000     0.000     0.000       0.350
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:10 2012 Page  26

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941453  4.941453  4.941453    90.000    90.000    90.000     120.660
 Sigmas   :  0.000341  0.000341  0.000341     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747226  4.747226 12.967294    90.000    90.000   120.000     253.081
 Sigmas   :  0.000234  0.000234  0.001266     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590656  3.590656  5.180192    90.000    90.000    90.000      66.787
 Sigmas   :  0.000870  0.000870  0.002100     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.23

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 446:       5.60 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:10 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  3754  7992.9     0.0323 0.0349 0.0628 0.0526 0.0000 0.0000     0   0.191   0.960
 Powder totals     3754  7992.9     0.0323 0.0349 0.0628 0.0526 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 447 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9929E+03 ( 4.9229E+01)
 Reduced CHI**2 =  2.139     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2845
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1173E-02      2.93

 The value of the determinant is  1.3570*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:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.358
             Sigmas  :                                        0.223
             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: 11.406gm/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  0.354917    0.195
             Sigmas  :                            0.000279    0.070
             Shft/esd:                               -0.01     0.09
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.309655  0.000000  0.250000    0.406
             Sigmas  :        0.000572                        0.030
             Shft/esd:           -0.08                         0.17
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.04
 Calculated unit cell formula weight:   611.766, density:  4.014gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:13 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    8.172
             Sigmas  :                                        0.585
             Shft/esd:                                         0.69
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.48

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.953
             Sigmas  :                                        0.370
             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 :      0.58
 Calculated unit cell formula weight:   246.436, density:  6.127gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.85712E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.28356                                                                                                       
 Sigmas   :   0.986562E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.18058                                                                                                       
 Sigmas   :   0.639286E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.99654                                                                                                       
 Sigmas   :   0.210960                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.40840                                                                                                       
 Sigmas   :   0.728502E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.8347                                                                                                       
 Sigmas   :   0.687522                                                                                                       
 Shift/esd:       0.37                                                                                                       
 Wt. Frac.:    0.32530                                                                                                       
 Sigmas   :   0.109073E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.14

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.29450                                                                                                       
 Sigmas   :   0.370034E-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    :  8.991688  8.991688  8.991688    90.000    90.000    90.000     726.982
 Sigmas   :  0.001440  0.001440  0.001440     0.000     0.000     0.000       0.349
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:13 2012 Page  29

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941448  4.941448  4.941448    90.000    90.000    90.000     120.660
 Sigmas   :  0.000341  0.000341  0.000341     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747194  4.747194 12.967262    90.000    90.000   120.000     253.077
 Sigmas   :  0.000234  0.000234  0.001267     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590862  3.590862  5.179994    90.000    90.000    90.000      66.792
 Sigmas   :  0.000879  0.000879  0.002127     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.74

 CPU times for matrix build     2.73 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 447:       2.99 Time:    2.73 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:13 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  3754  7980.2     0.0323 0.0349 0.0627 0.0525 0.0000 0.0000     0   0.191   0.960
 Powder totals     3754  7980.2     0.0323 0.0349 0.0627 0.0525 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 448 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9802E+03 ( 4.9082E+01)
 Reduced CHI**2 =  2.135     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2817
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1173E-02      2.93

 The value of the determinant is  1.3135*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:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.363
             Sigmas  :                                        0.224
             Shft/esd:                                         0.02
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.406gm/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  0.354911    0.199
             Sigmas  :                            0.000279    0.070
             Shft/esd:                               -0.02     0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309609  0.000000  0.250000    0.408
             Sigmas  :        0.000573                        0.030
             Shft/esd:           -0.08                         0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.014gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:15 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    8.487
             Sigmas  :                                        0.607
             Shft/esd:                                         0.52
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.27

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.047
             Sigmas  :                                        0.373
             Shft/esd:                                         0.25
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.33
 Calculated unit cell formula weight:   246.436, density:  6.127gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.85319E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.28325                                                                                                       
 Sigmas   :   0.986949E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.17973                                                                                                       
 Sigmas   :   0.637267E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.99600                                                                                                       
 Sigmas   :   0.211047                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.40650                                                                                                       
 Sigmas   :   0.727795E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.0330                                                                                                       
 Sigmas   :   0.713328                                                                                                       
 Shift/esd:       0.28                                                                                                       
 Wt. Frac.:    0.32845                                                                                                       
 Sigmas   :   0.112122E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.08

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.29450                                                                                                       
 Sigmas   :   0.370166E-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    :  8.991764  8.991764  8.991764    90.000    90.000    90.000     727.000
 Sigmas   :  0.001439  0.001439  0.001439     0.000     0.000     0.000       0.349
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:15 2012 Page  32

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941447  4.941447  4.941447    90.000    90.000    90.000     120.660
 Sigmas   :  0.000342  0.000342  0.000342     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747173  4.747173 12.967244    90.000    90.000   120.000     253.074
 Sigmas   :  0.000234  0.000234  0.001268     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591035  3.591035  5.179822    90.000    90.000    90.000      66.797
 Sigmas   :  0.000887  0.000887  0.002150     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.47

 CPU times for matrix build     2.77 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 448:       1.70 Time:    2.77 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:15 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  3754  7973.2     0.0323 0.0349 0.0626 0.0524 0.0000 0.0000     0   0.191   0.960
 Powder totals     3754  7973.2     0.0323 0.0349 0.0626 0.0524 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 449 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9732E+03 ( 4.9001E+01)
 Reduced CHI**2 =  2.134     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2805
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1173E-02      2.93

 The value of the determinant is  1.2839*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:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.365
             Sigmas  :                                        0.224
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.406gm/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  0.354905    0.201
             Sigmas  :                            0.000280    0.070
             Shft/esd:                               -0.02     0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309566  0.000000  0.250000    0.409
             Sigmas  :        0.000574                        0.030
             Shft/esd:           -0.07                         0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.014gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:18 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    8.733
             Sigmas  :                                        0.624
             Shft/esd:                                         0.39
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.121
             Sigmas  :                                        0.376
             Shft/esd:                                         0.20
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.19
 Calculated unit cell formula weight:   246.436, density:  6.126gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.85020E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.28299                                                                                                       
 Sigmas   :   0.987233E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.17908                                                                                                       
 Sigmas   :   0.635722E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.99526                                                                                                       
 Sigmas   :   0.211115                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.40503                                                                                                       
 Sigmas   :   0.727272E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.1857                                                                                                       
 Sigmas   :   0.733644                                                                                                       
 Shift/esd:       0.21                                                                                                       
 Wt. Frac.:    0.33087                                                                                                       
 Sigmas   :   0.114498E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.29454                                                                                                       
 Sigmas   :   0.370320E-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    :  8.991840  8.991840  8.991840    90.000    90.000    90.000     727.019
 Sigmas   :  0.001438  0.001438  0.001438     0.000     0.000     0.000       0.349
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:18 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941448  4.941448  4.941448    90.000    90.000    90.000     120.660
 Sigmas   :  0.000342  0.000342  0.000342     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747158  4.747158 12.967233    90.000    90.000   120.000     253.073
 Sigmas   :  0.000234  0.000234  0.001268     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591177  3.591177  5.179678    90.000    90.000    90.000      66.800
 Sigmas   :  0.000893  0.000893  0.002170     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.31

 CPU times for matrix build     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 449:       0.99 Time:    2.72 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:18 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  3754  7969.2     0.0323 0.0348 0.0626 0.0523 0.0000 0.0000     0   0.191   0.960
 Powder totals     3754  7969.2     0.0323 0.0348 0.0626 0.0523 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 450 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9692E+03 ( 4.8954E+01)
 Reduced CHI**2 =  2.133     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2800
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1172E-02      2.93

 The value of the determinant is  1.2634*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:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.367
             Sigmas  :                                        0.224
             Shft/esd:                                         0.01
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.406gm/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  0.354899    0.202
             Sigmas  :                            0.000280    0.070
             Shft/esd:                               -0.02     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309531  0.000000  0.250000    0.409
             Sigmas  :        0.000574                        0.030
             Shft/esd:           -0.06                         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:  4.014gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:21 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    8.923
             Sigmas  :                                        0.636
             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    6.178
             Sigmas  :                                        0.377
             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 :      0.11
 Calculated unit cell formula weight:   246.436, density:  6.126gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.84792E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.28277                                                                                                       
 Sigmas   :   0.987434E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.17858                                                                                                       
 Sigmas   :   0.634533E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.99453                                                                                                       
 Sigmas   :   0.211163                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.40390                                                                                                       
 Sigmas   :   0.726863E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.3034                                                                                                       
 Sigmas   :   0.749456                                                                                                       
 Shift/esd:       0.16                                                                                                       
 Wt. Frac.:    0.33272                                                                                                       
 Sigmas   :   0.116330E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.29460                                                                                                       
 Sigmas   :   0.370460E-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    :  8.991916  8.991916  8.991916    90.000    90.000    90.000     727.037
 Sigmas   :  0.001438  0.001438  0.001438     0.000     0.000     0.000       0.349
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:21 2012 Page  38

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941450  4.941450  4.941450    90.000    90.000    90.000     120.660
 Sigmas   :  0.000342  0.000342  0.000342     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747147  4.747147 12.967226    90.000    90.000   120.000     253.071
 Sigmas   :  0.000234  0.000234  0.001268     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591294  3.591294  5.179557    90.000    90.000    90.000      66.803
 Sigmas   :  0.000898  0.000898  0.002186     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.20

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 450:       0.59 Time:    2.70 sec

----------------------------------------------
     Archiving SOD_20TNS.EXP as SOD_20TNS.O05
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 14:40:46 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_20TNS.EXP
 The last history record is :
     HSTRY191 EXPGUI 1175 1177 (1 changes) -- 11/12/12 14:40:45                  
 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 14:40:46 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 14:40:46 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 2.4   1

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3549   2 0.2   3
 O       2 O          18 2(100)  1.0000   0 0.3095   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 14:40:46 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 8.9   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.2   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.991916   8.991916   8.991916   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   :   1.23679E-02   8   1.23679E-02   9   1.23679E-02   A  -3.00984E-10   0  -3.00984E-10   0  -3.00984E-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   
    4.941450   4.941450   4.941450   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   :   4.09535E-02   B   4.09535E-02   C   4.09535E-02   D  -9.96642E-10   0  -9.96642E-10   0  -9.96642E-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   
    4.747147   4.747147  12.967226   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   :   5.91662E-02   E   5.91662E-02   F   5.94711E-03  10   5.91662E-02  11  -7.90675E-10   0  -7.90675E-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   
    3.591294   3.591294   5.179557   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   :   7.75350E-02  12   7.75350E-02  13   3.72748E-02  14  -1.88689E-09   0  -1.30829E-09   0  -1.30829E-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 14:40:46 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    2.2828      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.9945      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    14.303      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.2946      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 14:40:46 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 14:40:46 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  19-1.160E+00   0 0.000E+00   0 2.413E+01   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      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 14:40:46 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.  : 0.14712E+01   0-0.13820E+00   0 0.28944E+00   0-0.14441E+00   0-0.25747E-01   0-0.73038E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.21650E-01   0-0.13157E-01   0 0.22527E-01   0-0.13079E-01   0 0.72010E-02   0-0.34280E-02   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20738E-01   0-0.11294E-01   0-0.44170E-02   0 0.61360E-02   0 0.10904E-01   0-0.47520E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn         23   pn         24   pn
 Coeff.  :-0.71700E-02   0-0.53500E-02   0 0.13931E-01   0 0.77180E-02   0 0.21430E-02   0 0.67500E-03   0
 Param.  :         25   pn         26   pn         27   pn         28   pn
 Coeff.  :-0.83500E-02   0-0.38040E-02   0 0.76510E-02   0-0.87510E-02   0

 The constraint matrix has     25 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:46 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  3754  7966.9     0.0323 0.0348 0.0626 0.0523 0.0000 0.0000     0   0.191   0.960
 Powder totals     3754  7966.9     0.0323 0.0348 0.0626 0.0523 0.0000 0.0000     0   0.191

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 451 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9669E+03 ( 4.8946E+01)
 Reduced CHI**2 =  2.132     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2798
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8693E-03      3.06

 The value of the determinant is  9.3588*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:  2.052gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.431
             Sigmas  :                                        0.224
             Shft/esd:                                         0.29
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.08
 Calculated unit cell formula weight:   828.800, density: 11.406gm/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  0.354846    0.196
             Sigmas  :                            0.000281    0.070
             Shft/esd:                               -0.19    -0.09
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.309857  0.000000  0.250000    0.419
             Sigmas  :        0.000576                        0.030
             Shft/esd:            0.57                         0.36
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.45

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.49
 Calculated unit cell formula weight:   611.766, density:  4.014gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:48 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    9.015
             Sigmas  :                                        0.646
             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    6.403
             Sigmas  :                                        0.380
             Shft/esd:                                         0.59
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.35

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.37
 Calculated unit cell formula weight:   246.436, density:  6.126gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10462                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.80253                                                                                                       
 Sigmas   :   0.105573                                                                                                       
 Shift/esd:      -4.55                                                                                                       
 Wt. Frac.:    0.17400                                                                                                       
 Sigmas   :   0.841764E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.49194                                                                                                       
 Sigmas   :   0.241290                                                                                                       
 Shift/esd:      -6.23                                                                                                       
 Wt. Frac.:    0.39131                                                                                                       
 Sigmas   :   0.104648E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.5001                                                                                                       
 Sigmas   :   0.794261                                                                                                       
 Shift/esd:      -3.53                                                                                                       
 Wt. Frac.:    0.33007                                                                                                       
 Sigmas   :   0.152721E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     71.93

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.56229                                                                                                       
 Sigmas   :   0.424925E-01                                                                                                   
 Shift/esd:       6.30                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     39.69

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.992311  8.992311  8.992311    90.000    90.000    90.000     727.133
 Sigmas   :  0.001439  0.001439  0.001439     0.000     0.000     0.000       0.349
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:48 2012 Page  11

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941357  4.941357  4.941357    90.000    90.000    90.000     120.653
 Sigmas   :  0.000342  0.000342  0.000342     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.747063  4.747063 12.967185    90.000    90.000   120.000     253.062
 Sigmas   :  0.000235  0.000235  0.001268     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591769  3.591769  5.178535    90.000    90.000    90.000      66.807
 Sigmas   :  0.000904  0.000904  0.002202     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      6.42

 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  1.619E+02 -1.160E+00  0.000E+00  2.413E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.968E+01                                                       
 Shift/esd:                                                  12.88                                                       
 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 :    165.90

 CPU times for matrix build     2.81 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 451:     284.38 Time:    2.81 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:48 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  3754  7971.1     0.0323 0.0335 0.0615 0.0487 0.0000 0.0000     0   0.189   0.958
 Powder totals     3754  7971.1     0.0323 0.0335 0.0615 0.0487 0.0000 0.0000     0   0.189

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 452 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9711E+03 ( 4.8994E+01)
 Reduced CHI**2 =  2.134     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2762
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1135E-02      2.94

 The value of the determinant is  1.1572*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:  2.051gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.543
             Sigmas  :                                        0.241
             Shft/esd:                                         0.46
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.21
 Calculated unit cell formula weight:   828.800, density: 11.407gm/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  0.354771    0.189
             Sigmas  :                            0.000297    0.074
             Shft/esd:                               -0.25    -0.09
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 O     (  2) Values  : 1.000  0.310292  0.000000  0.250000    0.433
             Sigmas  :        0.000620                        0.032
             Shft/esd:            0.70                         0.41
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.66

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.73
 Calculated unit cell formula weight:   611.766, density:  4.014gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:51 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    9.018
             Sigmas  :                                        0.682
             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    6.707
             Sigmas  :                                        0.403
             Shft/esd:                                         0.75
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.57

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.57
 Calculated unit cell formula weight:   246.436, density:  6.125gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11481                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.62624                                                                                                       
 Sigmas   :   0.816760E-01                                                                                                   
 Shift/esd:      -2.16                                                                                                       
 Wt. Frac.:    0.17226                                                                                                       
 Sigmas   :   0.716137E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.92400                                                                                                       
 Sigmas   :   0.173167                                                                                                       
 Shift/esd:      -3.28                                                                                                       
 Wt. Frac.:    0.38500                                                                                                       
 Sigmas   :   0.832691E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.4113                                                                                                       
 Sigmas   :   0.640204                                                                                                       
 Shift/esd:      -1.70                                                                                                       
 Wt. Frac.:    0.32792                                                                                                       
 Sigmas   :   0.135520E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     18.31

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.78493                                                                                                       
 Sigmas   :   0.461137E-01                                                                                                   
 Shift/esd:       4.83                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     23.31

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.990373  8.990373  8.990373    90.000    90.000    90.000     726.663
 Sigmas   :  0.001628  0.001628  0.001628     0.000     0.000     0.000       0.395
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:51 2012 Page  14

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941314  4.941314  4.941314    90.000    90.000    90.000     120.650
 Sigmas   :  0.000362  0.000362  0.000362     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746881  4.746881 12.966991    90.000    90.000   120.000     253.038
 Sigmas   :  0.000248  0.000248  0.001340     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592371  3.592371  5.177358    90.000    90.000    90.000      66.814
 Sigmas   :  0.000958  0.000958  0.002343     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     27.89

 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  4.005E+02 -1.160E+00  0.000E+00  2.413E+01  0.000E+00  0.000E+00
 Sigmas   :                                              3.420E+01                                                       
 Shift/esd:                                                  13.95                                                       
 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 :    194.56

 CPU times for matrix build     2.75 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 452:     252.80 Time:    2.75 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:51 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  3754  7456.0     0.0312 0.0324 0.0576 0.0462 0.0000 0.0000     0   0.202   0.957
 Powder totals     3754  7456.0     0.0312 0.0324 0.0576 0.0462 0.0000 0.0000     0   0.202

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 453 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4560E+03 ( 4.3035E+01)
 Reduced CHI**2 =  1.996     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2796
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1146E-02      2.94

 The value of the determinant is  1.0530*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:  2.053gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.651
             Sigmas  :                                        0.234
             Shft/esd:                                         0.46
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.21
 Calculated unit cell formula weight:   828.800, density: 11.407gm/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  0.354644    0.185
             Sigmas  :                            0.000281    0.069
             Shft/esd:                               -0.45    -0.06
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 O     (  2) Values  : 1.000  0.310649  0.000000  0.250000    0.441
             Sigmas  :        0.000600                        0.031
             Shft/esd:            0.59                         0.28
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.43

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.64
 Calculated unit cell formula weight:   611.766, density:  4.015gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:54 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    8.965
             Sigmas  :                                        0.650
             Shft/esd:                                        -0.08
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.010
             Sigmas  :                                        0.388
             Shft/esd:                                         0.78
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.61

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.61
 Calculated unit cell formula weight:   246.436, density:  6.125gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12581                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.46963                                                                                                       
 Sigmas   :   0.693958E-01                                                                                                   
 Shift/esd:      -2.26                                                                                                       
 Wt. Frac.:    0.17058                                                                                                       
 Sigmas   :   0.668089E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.40342                                                                                                       
 Sigmas   :   0.146231                                                                                                       
 Shift/esd:      -3.56                                                                                                       
 Wt. Frac.:    0.37727                                                                                                       
 Sigmas   :   0.780194E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.45555                                                                                                       
 Sigmas   :   0.547675                                                                                                       
 Shift/esd:      -1.75                                                                                                       
 Wt. Frac.:    0.32634                                                                                                       
 Sigmas   :   0.127335E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     20.81

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.98151                                                                                                       
 Sigmas   :   0.490795E-01                                                                                                   
 Shift/esd:       4.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     16.04

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.985123  8.985123  8.985123    90.000    90.000    90.000     725.391
 Sigmas   :  0.001901  0.001901  0.001901     0.000     0.000     0.000       0.461
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:54 2012 Page  17

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941378  4.941378  4.941378    90.000    90.000    90.000     120.655
 Sigmas   :  0.000344  0.000344  0.000344     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746620  4.746620 12.966739    90.000    90.000   120.000     253.006
 Sigmas   :  0.000236  0.000236  0.001266     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592760  3.592760  5.176884    90.000    90.000    90.000      66.823
 Sigmas   :  0.000923  0.000923  0.002270     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    108.14

 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  7.305E+02 -1.160E+00  0.000E+00  2.413E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.392E+01                                                       
 Shift/esd:                                                  12.24                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    149.86

 CPU times for matrix build     2.73 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 453:     229.09 Time:    2.73 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:54 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  3754  7229.2     0.0308 0.0315 0.0549 0.0439 0.0000 0.0000     0   0.207   0.956
 Powder totals     3754  7229.2     0.0308 0.0315 0.0549 0.0439 0.0000 0.0000     0   0.207

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 454 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.2292E+03 ( 4.0411E+01)
 Reduced CHI**2 =  1.935     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2803
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1172E-02      2.93

 The value of the determinant is  9.8249*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:  2.056gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.713
             Sigmas  :                                        0.238
             Shft/esd:                                         0.26
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.07
 Calculated unit cell formula weight:   828.800, density: 11.407gm/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  0.354504    0.181
             Sigmas  :                            0.000282    0.068
             Shft/esd:                               -0.50    -0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.25

 O     (  2) Values  : 1.000  0.310832  0.000000  0.250000    0.443
             Sigmas  :        0.000606                        0.031
             Shft/esd:            0.30                         0.06
 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 :      0.34
 Calculated unit cell formula weight:   611.766, density:  4.015gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:57 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    8.897
             Sigmas  :                                        0.643
             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    7.212
             Sigmas  :                                        0.389
             Shft/esd:                                         0.52
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.27

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.28
 Calculated unit cell formula weight:   246.436, density:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12971                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.42183                                                                                                       
 Sigmas   :   0.616253E-01                                                                                                   
 Shift/esd:      -0.78                                                                                                       
 Wt. Frac.:    0.17016                                                                                                       
 Sigmas   :   0.612016E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.23630                                                                                                       
 Sigmas   :   0.128989                                                                                                       
 Shift/esd:      -1.30                                                                                                       
 Wt. Frac.:    0.37422                                                                                                       
 Sigmas   :   0.713046E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.15853                                                                                                       
 Sigmas   :   0.488705                                                                                                       
 Shift/esd:      -0.61                                                                                                       
 Wt. Frac.:    0.32590                                                                                                       
 Sigmas   :   0.117228E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.65

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.06495                                                                                                       
 Sigmas   :   0.528324E-01                                                                                                   
 Shift/esd:       1.58                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.49

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.977958  8.977958  8.977958    90.000    90.000    90.000     723.657
 Sigmas   :  0.002251  0.002251  0.002251     0.000     0.000     0.000       0.544
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:57 2012 Page  20

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941455  4.941455  4.941455    90.000    90.000    90.000     120.660
 Sigmas   :  0.000342  0.000342  0.000342     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746421  4.746421 12.966483    90.000    90.000   120.000     252.979
 Sigmas   :  0.000234  0.000234  0.001257     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592794  3.592794  5.177142    90.000    90.000    90.000      66.827
 Sigmas   :  0.000924  0.000924  0.002283     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    130.84

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.011E+03 -1.160E+00  0.000E+00  2.413E+01  0.000E+00  0.000E+00
 Sigmas   :                                              7.925E+01                                                       
 Shift/esd:                                                   7.07                                                       
 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 :     49.97

 CPU times for matrix build     2.72 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 454:     101.64 Time:    2.73 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:57 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  3754  7099.2     0.0305 0.0312 0.0534 0.0430 0.0000 0.0000     0   0.211   0.955
 Powder totals     3754  7099.2     0.0305 0.0312 0.0534 0.0430 0.0000 0.0000     0   0.211

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 455 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0992E+03 ( 3.8908E+01)
 Reduced CHI**2 =  1.900     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2815
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1124E-02      2.95

 The value of the determinant is  8.9965*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:  2.061gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.734
             Sigmas  :                                        0.238
             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: 11.406gm/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  0.354436    0.180
             Sigmas  :                            0.000281    0.067
             Shft/esd:                               -0.24    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 O     (  2) Values  : 1.000  0.310862  0.000000  0.250000    0.442
             Sigmas  :        0.000603                        0.031
             Shft/esd:            0.05                        -0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.06
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:59 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    8.851
             Sigmas  :                                        0.634
             Shft/esd:                                        -0.07
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.292
             Sigmas  :                                        0.388
             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 :      0.05
 Calculated unit cell formula weight:   246.436, density:  6.123gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12905                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.42978                                                                                                       
 Sigmas   :   0.593488E-01                                                                                                   
 Shift/esd:       0.13                                                                                                       
 Wt. Frac.:    0.17024                                                                                                       
 Sigmas   :   0.586339E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.26480                                                                                                       
 Sigmas   :   0.126068                                                                                                       
 Shift/esd:       0.23                                                                                                       
 Wt. Frac.:    0.37481                                                                                                       
 Sigmas   :   0.692678E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.20554                                                                                                       
 Sigmas   :   0.469381                                                                                                       
 Shift/esd:       0.10                                                                                                       
 Wt. Frac.:    0.32590                                                                                                       
 Sigmas   :   0.112017E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.08

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.05266                                                                                                       
 Sigmas   :   0.553783E-01                                                                                                   
 Shift/esd:      -0.22                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.05

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.971972  8.971972  8.971972    90.000    90.000    90.000     722.210
 Sigmas   :  0.002576  0.002576  0.002576     0.000     0.000     0.000       0.622
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:59 2012 Page  23

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941487  4.941487  4.941487    90.000    90.000    90.000     120.663
 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    :  4.746330  4.746330 12.966335    90.000    90.000   120.000     252.967
 Sigmas   :  0.000231  0.000231  0.001243     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592689  3.592689  5.177428    90.000    90.000    90.000      66.827
 Sigmas   :  0.000920  0.000920  0.002274     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     66.88

 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  1.123E+03 -1.160E+00  0.000E+00  2.413E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.018E+02                                                       
 Shift/esd:                                                   2.21                                                       
 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 :      4.87

 CPU times for matrix build     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 455:      27.87 Time:    2.72 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:40:59 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  3754  7054.5     0.0304 0.0312 0.0531 0.0431 0.0000 0.0000     0   0.212   0.954
 Powder totals     3754  7054.5     0.0304 0.0312 0.0531 0.0431 0.0000 0.0000     0   0.212

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 456 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0545E+03 ( 3.8391E+01)
 Reduced CHI**2 =  1.888     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2815
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1067E-02      2.97

 The value of the determinant is  8.4333*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:  2.065gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.740
             Sigmas  :                                        0.239
             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: 11.406gm/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  0.354415    0.179
             Sigmas  :                            0.000281    0.067
             Shft/esd:                               -0.07    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.310850  0.000000  0.250000    0.441
             Sigmas  :        0.000601                        0.031
             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 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:02 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    8.825
             Sigmas  :                                        0.632
             Shft/esd:                                        -0.04
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.317
             Sigmas  :                                        0.389
             Shft/esd:                                         0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12833                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.43832                                                                                                       
 Sigmas   :   0.602385E-01                                                                                                   
 Shift/esd:       0.14                                                                                                       
 Wt. Frac.:    0.17030                                                                                                       
 Sigmas   :   0.591767E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.29663                                                                                                       
 Sigmas   :   0.130189                                                                                                       
 Shift/esd:       0.24                                                                                                       
 Wt. Frac.:    0.37551                                                                                                       
 Sigmas   :   0.710546E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.25607                                                                                                       
 Sigmas   :   0.474284                                                                                                       
 Shift/esd:       0.11                                                                                                       
 Wt. Frac.:    0.32586                                                                                                       
 Sigmas   :   0.112563E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.09

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.03885                                                                                                       
 Sigmas   :   0.563587E-01                                                                                                   
 Shift/esd:      -0.24                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.06

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.968369  8.968369  8.968369    90.000    90.000    90.000     721.341
 Sigmas   :  0.002766  0.002766  0.002766     0.000     0.000     0.000       0.667
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:02 2012 Page  26

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941498  4.941498  4.941498    90.000    90.000    90.000     120.663
 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    :  4.746283  4.746283 12.966274    90.000    90.000   120.000     252.961
 Sigmas   :  0.000229  0.000229  0.001239     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592604  3.592604  5.177564    90.000    90.000    90.000      66.826
 Sigmas   :  0.000922  0.000922  0.002275     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     20.94

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.140E+03 -1.160E+00  0.000E+00  2.413E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.129E+02                                                       
 Shift/esd:                                                   0.30                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.09

 CPU times for matrix build     2.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 456:       7.31 Time:    2.69 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:02 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  3754  7042.6     0.0304 0.0312 0.0530 0.0432 0.0000 0.0000     0   0.212   0.953
 Powder totals     3754  7042.6     0.0304 0.0312 0.0530 0.0432 0.0000 0.0000     0   0.212

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 457 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0426E+03 ( 3.8253E+01)
 Reduced CHI**2 =  1.885     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2815
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1044E-02      2.98

 The value of the determinant is  8.2305*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:  2.068gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.743
             Sigmas  :                                        0.239
             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: 11.406gm/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    0.179
             Sigmas  :                            0.000281    0.067
             Shft/esd:                               -0.03    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.310842  0.000000  0.250000    0.440
             Sigmas  :        0.000600                        0.030
             Shft/esd:           -0.01                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:05 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    8.811
             Sigmas  :                                        0.631
             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    7.327
             Sigmas  :                                        0.389
             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:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12834                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.43820                                                                                                       
 Sigmas   :   0.609012E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.17030                                                                                                       
 Sigmas   :   0.598327E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.29734                                                                                                       
 Sigmas   :   0.132600                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.37560                                                                                                       
 Sigmas   :   0.723657E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.25236                                                                                                       
 Sigmas   :   0.478348                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.32576                                                                                                       
 Sigmas   :   0.113554E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.03872                                                                                                       
 Sigmas   :   0.565782E-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    :  8.966477  8.966477  8.966477    90.000    90.000    90.000     720.884
 Sigmas   :  0.002822  0.002822  0.002822     0.000     0.000     0.000       0.681
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:05 2012 Page  29

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941502  4.941502  4.941502    90.000    90.000    90.000     120.664
 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    :  4.746256  4.746256 12.966239    90.000    90.000   120.000     252.957
 Sigmas   :  0.000229  0.000229  0.001237     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592557  3.592557  5.177628    90.000    90.000    90.000      66.825
 Sigmas   :  0.000922  0.000922  0.002275     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      5.59

 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  1.140E+03 -1.160E+00  0.000E+00  2.413E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.153E+02                                                       
 Shift/esd:                                                   0.01                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 457:       1.88 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:05 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  3754  7039.6     0.0304 0.0313 0.0529 0.0431 0.0000 0.0000     0   0.212   0.953
 Powder totals     3754  7039.6     0.0304 0.0313 0.0529 0.0431 0.0000 0.0000     0   0.212

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 458 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0396E+03 ( 3.8218E+01)
 Reduced CHI**2 =  1.884     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2816
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1041E-02      2.98

 The value of the determinant is  8.2033*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:  2.069gm/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    2.744
             Sigmas  :                                        0.239
             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: 11.406gm/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    0.178
             Sigmas  :                            0.000281    0.067
             Shft/esd:                               -0.02    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.310839  0.000000  0.250000    0.440
             Sigmas  :        0.000599                        0.030
             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:  4.016gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:08 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    8.803
             Sigmas  :                                        0.630
             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    7.330
             Sigmas  :                                        0.390
             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:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12842                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.43726                                                                                                       
 Sigmas   :   0.609380E-01                                                                                                   
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.17029                                                                                                       
 Sigmas   :   0.599071E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.29454                                                                                                       
 Sigmas   :   0.132841                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.37559                                                                                                       
 Sigmas   :   0.725442E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.24446                                                                                                       
 Sigmas   :   0.478253                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.32569                                                                                                       
 Sigmas   :   0.113616E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.03994                                                                                                       
 Sigmas   :   0.566381E-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    :  8.965510  8.965510  8.965510    90.000    90.000    90.000     720.651
 Sigmas   :  0.002831  0.002831  0.002831     0.000     0.000     0.000       0.683
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:08 2012 Page  32

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941504  4.941504  4.941504    90.000    90.000    90.000     120.664
 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    :  4.746240  4.746240 12.966218    90.000    90.000   120.000     252.955
 Sigmas   :  0.000229  0.000229  0.001236     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592533  3.592533  5.177659    90.000    90.000    90.000      66.824
 Sigmas   :  0.000922  0.000922  0.002275     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.47

 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  1.140E+03 -1.160E+00  0.000E+00  2.413E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.153E+02                                                       
 Shift/esd:                                                   0.00                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.73 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 458:       0.50 Time:    2.73 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:08 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  3754  7038.8     0.0304 0.0313 0.0528 0.0431 0.0000 0.0000     0   0.212   0.953
 Powder totals     3754  7038.8     0.0304 0.0313 0.0528 0.0431 0.0000 0.0000     0   0.212

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 459 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0388E+03 ( 3.8208E+01)
 Reduced CHI**2 =  1.884     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2817
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1040E-02      2.98

 The value of the determinant is  8.2009*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:  2.070gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.744
             Sigmas  :                                        0.240
             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: 11.406gm/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  0.354400    0.178
             Sigmas  :                            0.000281    0.067
             Shft/esd:                               -0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.310838  0.000000  0.250000    0.439
             Sigmas  :        0.000599                        0.030
             Shft/esd:            0.00                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:10 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    8.798
             Sigmas  :                                        0.630
             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    7.331
             Sigmas  :                                        0.390
             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:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12846                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.43685                                                                                                       
 Sigmas   :   0.609034E-01                                                                                                   
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.17030                                                                                                       
 Sigmas   :   0.598906E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.29331                                                                                                       
 Sigmas   :   0.132794                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.37560                                                                                                       
 Sigmas   :   0.725390E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.24064                                                                                                       
 Sigmas   :   0.477779                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.32565                                                                                                       
 Sigmas   :   0.113543E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.04049                                                                                                       
 Sigmas   :   0.566689E-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    :  8.965017  8.965017  8.965017    90.000    90.000    90.000     720.532
 Sigmas   :  0.002833  0.002833  0.002833     0.000     0.000     0.000       0.683
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:10 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941504  4.941504  4.941504    90.000    90.000    90.000     120.664
 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    :  4.746230  4.746230 12.966206    90.000    90.000   120.000     252.954
 Sigmas   :  0.000229  0.000229  0.001236     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592520  3.592520  5.177674    90.000    90.000    90.000      66.824
 Sigmas   :  0.000922  0.000922  0.002274     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.39

 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  1.140E+03 -1.160E+00  0.000E+00  2.413E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.152E+02                                                       
 Shift/esd:                                                   0.00                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.73 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 459:       0.13 Time:    2.73 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:10 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  3754  7038.5     0.0304 0.0313 0.0528 0.0431 0.0000 0.0000     0   0.212   0.953
 Powder totals     3754  7038.5     0.0304 0.0313 0.0528 0.0431 0.0000 0.0000     0   0.212

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 460 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0385E+03 ( 3.8206E+01)
 Reduced CHI**2 =  1.884     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2818
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1040E-02      2.98

 The value of the determinant is  8.2003*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:  2.070gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.744
             Sigmas  :                                        0.240
             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: 11.406gm/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  0.354399    0.178
             Sigmas  :                            0.000281    0.067
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.310837  0.000000  0.250000    0.439
             Sigmas  :        0.000599                        0.030
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:13 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    8.795
             Sigmas  :                                        0.630
             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    7.331
             Sigmas  :                                        0.390
             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:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12848                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.43666                                                                                                       
 Sigmas   :   0.608880E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.17030                                                                                                       
 Sigmas   :   0.598836E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.29274                                                                                                       
 Sigmas   :   0.132771                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37560                                                                                                       
 Sigmas   :   0.725363E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.23874                                                                                                       
 Sigmas   :   0.477525                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.32563                                                                                                       
 Sigmas   :   0.113502E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.04074                                                                                                       
 Sigmas   :   0.566810E-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    :  8.964765  8.964765  8.964765    90.000    90.000    90.000     720.471
 Sigmas   :  0.002834  0.002834  0.002834     0.000     0.000     0.000       0.683
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:13 2012 Page  38

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941505  4.941505  4.941505    90.000    90.000    90.000     120.664
 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    :  4.746224  4.746224 12.966196    90.000    90.000   120.000     252.953
 Sigmas   :  0.000229  0.000229  0.001236     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592512  3.592512  5.177681    90.000    90.000    90.000      66.824
 Sigmas   :  0.000922  0.000922  0.002274     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.10

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.140E+03 -1.160E+00  0.000E+00  2.413E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.152E+02                                                       
 Shift/esd:                                                   0.00                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 460:       0.04 Time:    2.70 sec

----------------------------------------------
     Archiving SOD_20TNS.EXP as SOD_20TNS.O07
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 14:41:26 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_20TNS.EXP
 The last history record is :
     HSTRY193 EXPGUI 1175 1177 (2 changes) -- 11/12/12 14:41:26                  
 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 14:41:26 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 14:41:26 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   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 2.7   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 0.3544   8 0.2   9
 O       2 O          18 2(100)  1.0000   0 0.3108   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 14:41:26 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 8.8   C
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.3   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   
    8.964765   8.964765   8.964765   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   :   1.24429E-02   E   1.24429E-02   F   1.24429E-02  10  -3.02810E-10   0  -3.02810E-10   0  -3.02810E-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   
    4.941505   4.941505   4.941505   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   :   4.09526E-02  11   4.09526E-02  12   4.09526E-02  13  -9.96620E-10   0  -9.96620E-10   0  -9.96620E-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   
    4.746224   4.746224  12.966196   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   :   5.91892E-02  14   5.91892E-02  15   5.94805E-03  16   5.91892E-02  17  -7.90892E-10   0  -7.90892E-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   
    3.592512   3.592512   5.177681   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   :   7.74825E-02  18   7.74825E-02  19   3.73018E-02  1A  -1.88561E-09   0  -1.30832E-09   0  -1.30832E-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 14:41:26 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    1.4367      1B
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    4.2927      1C
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    9.2387      1D
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.0407      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 14:41:26 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 14:41:26 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 1.140E+03   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 14:41:26 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.  : 0.14712E+01   0-0.13820E+00   0 0.28944E+00   0-0.14441E+00   0-0.25747E-01   0-0.73038E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.21650E-01   0-0.13157E-01   0 0.22527E-01   0-0.13079E-01   0 0.72010E-02   0-0.34280E-02   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20738E-01   0-0.11294E-01   0-0.44170E-02   0 0.61360E-02   0 0.10904E-01   0-0.47520E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn         23   pn         24   pn
 Coeff.  :-0.71700E-02   0-0.53500E-02   0 0.13931E-01   0 0.77180E-02   0 0.21430E-02   0 0.67500E-03   0
 Param.  :         25   pn         26   pn         27   pn         28   pn
 Coeff.  :-0.83500E-02   0-0.38040E-02   0 0.76510E-02   0-0.87510E-02   0

 The constraint matrix has     30 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:26 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  3754  7038.4     0.0304 0.0313 0.0528 0.0431 0.0000 0.0000     0   0.212   0.953
 Powder totals     3754  7038.4     0.0304 0.0313 0.0528 0.0431 0.0000 0.0000     0   0.212

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 461 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0384E+03 ( 3.8255E+01)
 Reduced CHI**2 =  1.885     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2818
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1052E-02      2.98

 The value of the determinant is  4.2801*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  0.150460  0.139865  0.441115    0.570
             Sigmas  :        0.002214  0.002233  0.001511         
             Shft/esd:           -0.75     -0.28     -1.07         
 O1       moved  0.02A     sum(shift/e.s.d)**2 :    1.79

 NA    (  5) Values  : 1.000  0.177686  0.177686  0.177686    2.567
             Sigmas  :        0.002834  0.002834  0.002834         
             Shft/esd:           -1.01     -1.01     -1.01         
 Na1      moved  0.04A     sum(shift/e.s.d)**2 :    3.07

 Maximum atom shift:   0.04
 Atomic parameter sum(shift/error)**2 for phase 1 :      4.87
 Calculated unit cell formula weight:   898.304, density:  2.070gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.711
             Sigmas  :                                        0.242
             Shft/esd:                                        -0.14
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.406gm/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  0.354421    0.201
             Sigmas  :                            0.000284    0.068
             Shft/esd:                                0.08     0.34
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.12

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:29 2012 Page  10

 O     (  2) Values  : 1.000  0.310749  0.000000  0.250000    0.436
             Sigmas  :        0.000604                        0.031
             Shft/esd:           -0.15                        -0.10
 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 :      0.15
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    9.102
             Sigmas  :                                        0.681
             Shft/esd:                                         0.45
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.20

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.360
             Sigmas  :                                        0.397
             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 :      0.21
 Calculated unit cell formula weight:   246.436, density:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13124                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.37909                                                                                                       
 Sigmas   :   0.615948E-01                                                                                                   
 Shift/esd:      -0.94                                                                                                       
 Wt. Frac.:    0.16699                                                                                                       
 Sigmas   :   0.621295E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.14560                                                                                                       
 Sigmas   :   0.124692                                                                                                       
 Shift/esd:      -1.18                                                                                                       
 Wt. Frac.:    0.37053                                                                                                       
 Sigmas   :   0.701536E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.19967                                                                                                       
 Sigmas   :   0.476748                                                                                                       
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.33123                                                                                                       
 Sigmas   :   0.114795E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.27

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.10711                                                                                                       
 Sigmas   :   0.547296E-01                                                                                                   
 Shift/esd:       1.21                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.47
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:29 2012 Page  11


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.965016  8.965016  8.965016    90.000    90.000    90.000     720.532
 Sigmas   :  0.002811  0.002811  0.002811     0.000     0.000     0.000       0.678
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941512  4.941512  4.941512    90.000    90.000    90.000     120.665
 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    :  4.746206  4.746206 12.966359    90.000    90.000   120.000     252.954
 Sigmas   :  0.000231  0.000231  0.001247     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592495  3.592495  5.177545    90.000    90.000    90.000      66.821
 Sigmas   :  0.000924  0.000924  0.002309     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.26

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 461:      16.66 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:29 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  3754  7021.7     0.0303 0.0311 0.0524 0.0426 0.0000 0.0000     0   0.213   0.953
 Powder totals     3754  7021.7     0.0303 0.0311 0.0524 0.0426 0.0000 0.0000     0   0.213

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 462 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0217E+03 ( 3.8062E+01)
 Reduced CHI**2 =  1.881     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2800
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1096E-02      2.96

 The value of the determinant is  4.2468*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  0.150138  0.140695  0.440094    0.570
             Sigmas  :        0.002199  0.002188  0.001425         
             Shft/esd:           -0.15      0.38     -0.72         
 O1       moved  0.01A     sum(shift/e.s.d)**2 :    0.68

 NA    (  5) Values  : 1.000  0.178403  0.178403  0.178403    2.567
             Sigmas  :        0.002686  0.002686  0.002686         
             Shft/esd:            0.27      0.27      0.27         
 Na1      moved  0.01A     sum(shift/e.s.d)**2 :    0.21

 Maximum atom shift:   0.01
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.89
 Calculated unit cell formula weight:   898.304, density:  2.070gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.706
             Sigmas  :                                        0.241
             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: 11.406gm/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  0.354452    0.206
             Sigmas  :                            0.000285    0.069
             Shft/esd:                                0.11     0.08
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:32 2012 Page  13

 O     (  2) Values  : 1.000  0.310741  0.000000  0.250000    0.435
             Sigmas  :        0.000603                        0.031
             Shft/esd:           -0.01                        -0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    9.131
             Sigmas  :                                        0.686
             Shft/esd:                                         0.04
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.356
             Sigmas  :                                        0.390
             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:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12977                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.41068                                                                                                       
 Sigmas   :   0.586469E-01                                                                                                   
 Shift/esd:       0.54                                                                                                       
 Wt. Frac.:    0.16890                                                                                                       
 Sigmas   :   0.583589E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.21058                                                                                                       
 Sigmas   :   0.118132                                                                                                       
 Shift/esd:       0.55                                                                                                       
 Wt. Frac.:    0.37213                                                                                                       
 Sigmas   :   0.655525E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.24682                                                                                                       
 Sigmas   :   0.472558                                                                                                       
 Shift/esd:       0.10                                                                                                       
 Wt. Frac.:    0.32920                                                                                                       
 Sigmas   :   0.112853E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.60

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.07704                                                                                                       
 Sigmas   :   0.553524E-01                                                                                                   
 Shift/esd:      -0.54                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.30
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:32 2012 Page  14


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.964585  8.964585  8.964585    90.000    90.000    90.000     720.428
 Sigmas   :  0.002765  0.002765  0.002765     0.000     0.000     0.000       0.667
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941509  4.941509  4.941509    90.000    90.000    90.000     120.664
 Sigmas   :  0.000340  0.000340  0.000340     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746213  4.746213 12.966315    90.000    90.000   120.000     252.954
 Sigmas   :  0.000231  0.000231  0.001247     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592452  3.592452  5.177802    90.000    90.000    90.000      66.823
 Sigmas   :  0.000912  0.000912  0.002283     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.38

 CPU times for matrix build     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 462:       4.16 Time:    2.72 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:32 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  3754  7014.3     0.0303 0.0312 0.0526 0.0429 0.0000 0.0000     0   0.213   0.952
 Powder totals     3754  7014.3     0.0303 0.0312 0.0526 0.0429 0.0000 0.0000     0   0.213

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 463 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0143E+03 ( 3.7975E+01)
 Reduced CHI**2 =  1.879     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2791
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1075E-02      2.97

 The value of the determinant is  3.9811*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  0.149770  0.140823  0.439763    0.570
             Sigmas  :        0.002332  0.002369  0.001419         
             Shft/esd:           -0.16      0.05     -0.23         
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 NA    (  5) Values  : 1.000  0.178077  0.178077  0.178077    2.567
             Sigmas  :        0.002702  0.002702  0.002702         
             Shft/esd:           -0.12     -0.12     -0.12         
 Na1      moved  0.01A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.01
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.13
 Calculated unit cell formula weight:   898.304, density:  2.071gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.704
             Sigmas  :                                        0.238
             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: 11.406gm/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  0.354464    0.209
             Sigmas  :                            0.000284    0.070
             Shft/esd:                                0.04     0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:34 2012 Page  16

 O     (  2) Values  : 1.000  0.310738  0.000000  0.250000    0.434
             Sigmas  :        0.000602                        0.030
             Shft/esd:            0.00                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    9.175
             Sigmas  :                                        0.694
             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    7.370
             Sigmas  :                                        0.394
             Shft/esd:                                         0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13029                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.40072                                                                                                       
 Sigmas   :   0.598387E-01                                                                                                   
 Shift/esd:      -0.17                                                                                                       
 Wt. Frac.:    0.16838                                                                                                       
 Sigmas   :   0.598207E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.18734                                                                                                       
 Sigmas   :   0.121274                                                                                                       
 Shift/esd:      -0.19                                                                                                       
 Wt. Frac.:    0.37155                                                                                                       
 Sigmas   :   0.676270E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.22602                                                                                                       
 Sigmas   :   0.481082                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.32977                                                                                                       
 Sigmas   :   0.115250E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.07

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.08852                                                                                                       
 Sigmas   :   0.552111E-01                                                                                                   
 Shift/esd:       0.21                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.04
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:34 2012 Page  17


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.964316  8.964316  8.964316    90.000    90.000    90.000     720.363
 Sigmas   :  0.002800  0.002800  0.002800     0.000     0.000     0.000       0.675
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941512  4.941512  4.941512    90.000    90.000    90.000     120.664
 Sigmas   :  0.000337  0.000337  0.000337     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746211  4.746211 12.966324    90.000    90.000   120.000     252.954
 Sigmas   :  0.000231  0.000231  0.001245     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592442  3.592442  5.177837    90.000    90.000    90.000      66.823
 Sigmas   :  0.000921  0.000921  0.002299     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     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 463:       0.57 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:34 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  3754  7013.4     0.0303 0.0312 0.0526 0.0428 0.0000 0.0000     0   0.213   0.952
 Powder totals     3754  7013.4     0.0303 0.0312 0.0526 0.0428 0.0000 0.0000     0   0.213

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 464 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0134E+03 ( 3.7965E+01)
 Reduced CHI**2 =  1.879     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2790
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1084E-02      2.96

 The value of the determinant is  3.8659*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  0.149619  0.140994  0.439575    0.570
             Sigmas  :        0.002379  0.002420  0.001402         
             Shft/esd:           -0.06      0.07     -0.13         
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 NA    (  5) Values  : 1.000  0.178115  0.178115  0.178115    2.567
             Sigmas  :        0.002676  0.002676  0.002676         
             Shft/esd:            0.01      0.01      0.01         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.03
 Calculated unit cell formula weight:   898.304, density:  2.071gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.704
             Sigmas  :                                        0.239
             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: 11.406gm/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  0.354470    0.210
             Sigmas  :                            0.000284    0.070
             Shft/esd:                                0.02     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:37 2012 Page  19

 O     (  2) Values  : 1.000  0.310738  0.000000  0.250000    0.434
             Sigmas  :        0.000602                        0.030
             Shft/esd:            0.00                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    9.186
             Sigmas  :                                        0.696
             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    7.376
             Sigmas  :                                        0.393
             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:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13015                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.40354                                                                                                       
 Sigmas   :   0.593126E-01                                                                                                   
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.16854                                                                                                       
 Sigmas   :   0.592206E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.19337                                                                                                       
 Sigmas   :   0.120115                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.37169                                                                                                       
 Sigmas   :   0.668944E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.23123                                                                                                       
 Sigmas   :   0.480087                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.32961                                                                                                       
 Sigmas   :   0.114918E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.08561                                                                                                       
 Sigmas   :   0.552674E-01                                                                                                   
 Shift/esd:      -0.05                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:37 2012 Page  20


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.964095  8.964095  8.964095    90.000    90.000    90.000     720.310
 Sigmas   :  0.002789  0.002789  0.002789     0.000     0.000     0.000       0.672
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941512  4.941512  4.941512    90.000    90.000    90.000     120.665
 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    :  4.746211  4.746211 12.966314    90.000    90.000   120.000     252.954
 Sigmas   :  0.000230  0.000230  0.001245     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592433  3.592433  5.177888    90.000    90.000    90.000      66.824
 Sigmas   :  0.000920  0.000920  0.002298     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.08

 CPU times for matrix build     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 464:       0.15 Time:    2.72 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:37 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  3754  7013.1     0.0303 0.0312 0.0526 0.0429 0.0000 0.0000     0   0.213   0.952
 Powder totals     3754  7013.1     0.0303 0.0312 0.0526 0.0429 0.0000 0.0000     0   0.213

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 465 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0131E+03 ( 3.7961E+01)
 Reduced CHI**2 =  1.879     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2788
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1082E-02      2.97

 The value of the determinant is  3.7602*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  0.149532  0.141051  0.439498    0.570
             Sigmas  :        0.002427  0.002477  0.001399         
             Shft/esd:           -0.04      0.02     -0.06         
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.178071  0.178071  0.178071    2.567
             Sigmas  :        0.002675  0.002675  0.002675         
             Shft/esd:           -0.02     -0.02     -0.02         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.01
 Calculated unit cell formula weight:   898.304, density:  2.071gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.704
             Sigmas  :                                        0.238
             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: 11.406gm/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  0.354473    0.210
             Sigmas  :                            0.000284    0.070
             Shft/esd:                                0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:40 2012 Page  22

 O     (  2) Values  : 1.000  0.310737  0.000000  0.250000    0.434
             Sigmas  :        0.000602                        0.030
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    9.195
             Sigmas  :                                        0.697
             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    7.381
             Sigmas  :                                        0.394
             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:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13020                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.40259                                                                                                       
 Sigmas   :   0.594165E-01                                                                                                   
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.16849                                                                                                       
 Sigmas   :   0.593496E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.19106                                                                                                       
 Sigmas   :   0.120439                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.37162                                                                                                       
 Sigmas   :   0.671070E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.22996                                                                                                       
 Sigmas   :   0.481372                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.32968                                                                                                       
 Sigmas   :   0.115255E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.08670                                                                                                       
 Sigmas   :   0.552640E-01                                                                                                   
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:40 2012 Page  23


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.963964  8.963964  8.963964    90.000    90.000    90.000     720.278
 Sigmas   :  0.002793  0.002793  0.002793     0.000     0.000     0.000       0.673
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941513  4.941513  4.941513    90.000    90.000    90.000     120.665
 Sigmas   :  0.000337  0.000337  0.000337     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746211  4.746211 12.966311    90.000    90.000   120.000     252.954
 Sigmas   :  0.000230  0.000230  0.001245     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592430  3.592430  5.177907    90.000    90.000    90.000      66.824
 Sigmas   :  0.000922  0.000922  0.002301     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     2.72 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 465:       0.03 Time:    2.73 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:40 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  3754  7013.0     0.0303 0.0312 0.0526 0.0429 0.0000 0.0000     0   0.213   0.952
 Powder totals     3754  7013.0     0.0303 0.0312 0.0526 0.0429 0.0000 0.0000     0   0.213

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 466 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0130E+03 ( 3.7960E+01)
 Reduced CHI**2 =  1.879     for   21 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2788
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1083E-02      2.97

 The value of the determinant is  3.7135*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  0.149493  0.141090  0.439456    0.570
             Sigmas  :        0.002448  0.002499  0.001396         
             Shft/esd:           -0.02      0.02     -0.03         
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.178064  0.178064  0.178064    2.567
             Sigmas  :        0.002671  0.002671  0.002671         
             Shft/esd:            0.00      0.00      0.00         
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  2.071gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.704
             Sigmas  :                                        0.238
             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: 11.406gm/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    0.210
             Sigmas  :                            0.000284    0.070
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:42 2012 Page  25

 O     (  2) Values  : 1.000  0.310736  0.000000  0.250000    0.434
             Sigmas  :        0.000602                        0.030
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    9.199
             Sigmas  :                                        0.698
             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    7.383
             Sigmas  :                                        0.394
             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:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13019                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.40280                                                                                                       
 Sigmas   :   0.593597E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.16850                                                                                                       
 Sigmas   :   0.592867E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.19146                                                                                                       
 Sigmas   :   0.120325                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.37162                                                                                                       
 Sigmas   :   0.670369E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.23086                                                                                                       
 Sigmas   :   0.481528                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.32969                                                                                                       
 Sigmas   :   0.115281E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.08650                                                                                                       
 Sigmas   :   0.552675E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:42 2012 Page  26


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.963881  8.963881  8.963881    90.000    90.000    90.000     720.258
 Sigmas   :  0.002793  0.002793  0.002793     0.000     0.000     0.000       0.673
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941513  4.941513  4.941513    90.000    90.000    90.000     120.665
 Sigmas   :  0.000337  0.000337  0.000337     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746210  4.746210 12.966308    90.000    90.000   120.000     252.954
 Sigmas   :  0.000230  0.000230  0.001245     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592429  3.592429  5.177920    90.000    90.000    90.000      66.824
 Sigmas   :  0.000922  0.000922  0.002301     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     2.72 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 466:       0.01 Time:    2.73 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_20TNS.EXP as SOD_20TNS.O09
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 14:41:50 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_20TNS.EXP
 The last history record is :
     HSTRY195 EXPGUI 1175 1177 (2 changes) -- 11/12/12 14:41:50                  
 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 14:41:50 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 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:50 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 0.1495   0 0.1411   0 0.4395   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 0.1781   0 0.1781   0 0.1781   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 2.7   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 0.3545   6 0.2   7
 O       2 O          18 2(100)  1.0000   0 0.3107   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 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:50 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 9.2   A
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.4   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   
    8.963881   8.963881   8.963881   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   :   1.24454E-02   C   1.24454E-02   D   1.24454E-02   E  -3.02870E-10   0  -3.02870E-10   0  -3.02870E-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   
    4.941513   4.941513   4.941513   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   :   4.09525E-02   F   4.09525E-02  10   4.09525E-02  11  -9.96616E-10   0  -9.96616E-10   0  -9.96616E-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   
    4.746210   4.746210  12.966308   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   :   5.91895E-02  12   5.91895E-02  13   5.94795E-03  14   5.91895E-02  15  -7.90887E-10   0  -7.90887E-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   
    3.592429   3.592429   5.177920   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   :   7.74861E-02  16   7.74861E-02  17   3.72983E-02  18  -1.88570E-09   0  -1.30829E-09   0  -1.30829E-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:    1.4028      19
 Dmp/Cnst:    0     1.000  7
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:50 2012 Page   5


 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    4.1915      1A
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    9.2309      1B
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.0865      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:
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:50 2012 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:50 2012 Page   7


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

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

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

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

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.140E+03   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 14:41:50 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.  : 0.14712E+01   0-0.13820E+00   0 0.28944E+00   0-0.14441E+00   0-0.25747E-01   0-0.73038E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.21650E-01   0-0.13157E-01   0 0.22527E-01   0-0.13079E-01   0 0.72010E-02   0-0.34280E-02   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20738E-01   0-0.11294E-01   0-0.44170E-02   0 0.61360E-02   0 0.10904E-01   0-0.47520E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn         23   pn         24   pn
 Coeff.  :-0.71700E-02   0-0.53500E-02   0 0.13931E-01   0 0.77180E-02   0 0.21430E-02   0 0.67500E-03   0
 Param.  :         25   pn         26   pn         27   pn         28   pn
 Coeff.  :-0.83500E-02   0-0.38040E-02   0 0.76510E-02   0-0.87510E-02   0

 The constraint matrix has     28 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:50 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  3754  7012.9     0.0303 0.0313 0.0526 0.0429 0.0000 0.0000     0   0.213   0.952
 Powder totals     3754  7012.9     0.0303 0.0313 0.0526 0.0429 0.0000 0.0000     0   0.213

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 467 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.0129E+03 ( 3.7943E+01)
 Reduced CHI**2 =  1.878     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.2788
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4945E-03      3.31

 The value of the determinant is  8.3586*10.0**(    -7)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    9.370
             Sigmas  :                                        1.006
             Shft/esd:                                         5.97
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :   35.64

 O-2   (  2) Values  : 1.000  0.149493  0.141090  0.439456    1.856
             Sigmas  :                                        0.168
             Shft/esd:                                         7.67
 O1       moved  0.00A     sum(shift/e.s.d)**2 :   58.76

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000    9.370
             Sigmas  :                                        1.006
             Shft/esd:                                         5.97
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :   35.64

 NA    (  5) Values  : 1.000  0.178064  0.178064  0.178064    4.463
             Sigmas  :                                        1.103
             Shft/esd:                                         1.72
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    2.96

 Atomic parameter sum(shift/error)**2 for phase 1 :    132.99
 Calculated unit cell formula weight:   898.304, density:  2.071gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.188
             Sigmas  :                                        0.247
             Shft/esd:                                        -2.09
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    4.35

 Atomic parameter sum(shift/error)**2 for phase 2 :      4.35
 Calculated unit cell formula weight:   828.800, density: 11.406gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:53 2012 Page  10


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354290    0.016
             Sigmas  :                            0.000281    0.072
             Shft/esd:                               -0.66    -2.67
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    7.58

 O     (  2) Values  : 1.000  0.309331  0.000000  0.250000    0.210
             Sigmas  :        0.000611                        0.042
             Shft/esd:           -2.30                        -5.40
 O        moved  0.01A     sum(shift/e.s.d)**2 :   34.46

 Maximum atom shift:   0.01
 Atomic parameter sum(shift/error)**2 for phase 3 :     42.04
 Calculated unit cell formula weight:   611.766, density:  4.016gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    8.080
             Sigmas  :                                        0.669
             Shft/esd:                                        -1.67
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    2.80

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.166
             Sigmas  :                                        0.388
             Shft/esd:                                        -0.56
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.31

 Atomic parameter sum(shift/error)**2 for phase 4 :      3.11
 Calculated unit cell formula weight:   246.436, density:  6.124gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.25273                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.629576                                                                                                       
 Sigmas   :   0.711626E-01                                                                                                   
 Shift/esd:     -10.87                                                                                                       
 Wt. Frac.:    0.14680                                                                                                       
 Sigmas   :   0.141573E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.02355                                                                                                       
 Sigmas   :   0.161885                                                                                                       
 Shift/esd:     -13.39                                                                                                       
 Wt. Frac.:    0.34828                                                                                                       
 Sigmas   :   0.181586E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:53 2012 Page  11


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.63755                                                                                                       
 Sigmas   :   0.556138                                                                                                       
 Shift/esd:     -10.06                                                                                                       
 Wt. Frac.:    0.25220                                                                                                       
 Sigmas   :   0.288337E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :    398.56

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.06394                                                                                                       
 Sigmas   :   0.735516E-01                                                                                                   
 Shift/esd:      13.29                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    176.60

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.958914  8.958914  8.958914    90.000    90.000    90.000     719.062
 Sigmas   :  0.002838  0.002838  0.002838     0.000     0.000     0.000       0.683
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941567  4.941567  4.941567    90.000    90.000    90.000     120.669
 Sigmas   :  0.000337  0.000337  0.000337     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746090  4.746091 12.965164    90.000    90.000   120.000     252.919
 Sigmas   :  0.000232  0.000232  0.001240     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592361  3.592361  5.176730    90.000    90.000    90.000      66.806
 Sigmas   :  0.000919  0.000919  0.002273     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     44.73

 CPU times for matrix build     2.75 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 467:    1180.49 Time:    2.75 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:53 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  3754  16727.     0.0468 0.0391 0.1201 0.0776 0.0000 0.0000     0   0.089   0.952
 Powder totals     3754  16727.     0.0468 0.0391 0.1201 0.0776 0.0000 0.0000     0   0.089

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 468 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.6727E+04 ( 1.5035E+02)
 Reduced CHI**2 =  4.480     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.3202
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1037E-02      2.98

 The value of the determinant is  3.9586*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   12.009
             Sigmas  :                                        2.322
             Shft/esd:                                         1.14
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    1.29

 O-2   (  2) Values  : 1.000  0.149493  0.141090  0.439456    2.863
             Sigmas  :                                        0.303
             Shft/esd:                                         3.32
 O1       moved  0.00A     sum(shift/e.s.d)**2 :   11.05

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   12.009
             Sigmas  :                                        2.322
             Shft/esd:                                         1.14
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    1.29

 NA    (  5) Values  : 1.000  0.178064  0.178064  0.178064    5.132
             Sigmas  :                                        1.748
             Shft/esd:                                         0.38
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 Atomic parameter sum(shift/error)**2 for phase 1 :     13.78
 Calculated unit cell formula weight:   898.304, density:  2.074gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.953
             Sigmas  :                                        0.486
             Shft/esd:                                        -0.48
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.23

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.23
 Calculated unit cell formula weight:   828.800, density: 11.405gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:56 2012 Page  13


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354169    0.058
             Sigmas  :                            0.000570    0.129
             Shft/esd:                               -0.21     0.32
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 O     (  2) Values  : 1.000  0.309248  0.000000  0.250000    0.224
             Sigmas  :        0.001098                        0.057
             Shft/esd:           -0.08                         0.26
 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 :      0.22
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    6.199
             Sigmas  :                                        1.591
             Shft/esd:                                        -1.18
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    1.40

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.521
             Sigmas  :                                        0.991
             Shft/esd:                                        -0.65
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.42

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.82
 Calculated unit cell formula weight:   246.436, density:  6.125gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.20984                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.830167                                                                                                       
 Sigmas   :   0.570600E-01                                                                                                   
 Shift/esd:       3.52                                                                                                       
 Wt. Frac.:    0.16072                                                                                                       
 Sigmas   :   0.927142E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.58970                                                                                                       
 Sigmas   :   0.105881                                                                                                       
 Shift/esd:       5.35                                                                                                       
 Wt. Frac.:    0.37008                                                                                                       
 Sigmas   :   0.953124E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:56 2012 Page  14


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.50553                                                                                                       
 Sigmas   :   0.481024                                                                                                       
 Shift/esd:       1.80                                                                                                       
 Wt. Frac.:    0.25936                                                                                                       
 Sigmas   :   0.205086E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     44.21

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.40035                                                                                                       
 Sigmas   :   0.150655                                                                                                       
 Shift/esd:       2.23                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      4.99

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.957501  8.957501  8.957501    90.000    90.000    90.000     718.722
 Sigmas   :  0.003493  0.003493  0.003493     0.000     0.000     0.000       0.841
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941603  4.941603  4.941603    90.000    90.000    90.000     120.671
 Sigmas   :  0.000743  0.000743  0.000743     0.000     0.000     0.000       0.054
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746099  4.746099 12.963949    90.000    90.000   120.000     252.896
 Sigmas   :  0.000489  0.000489  0.002600     0.000     0.000     0.000       0.044
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591876  3.591876  5.176781    90.000    90.000    90.000      66.789
 Sigmas   :  0.002291  0.002291  0.005698     0.000     0.000     0.000       0.061
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.23

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 468:     109.96 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:56 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  3754  6730.3     0.0297 0.0301 0.0535 0.0406 0.0000 0.0000     0   0.223   0.951
 Powder totals     3754  6730.3     0.0297 0.0301 0.0535 0.0406 0.0000 0.0000     0   0.223

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 469 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.7303E+03 ( 3.4672E+01)
 Reduced CHI**2 =  1.802     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.3746
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5447E-03      3.26

 The value of the determinant is  2.5811*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   12.906
             Sigmas  :                                        1.738
             Shft/esd:                                         0.52
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.27

 O-2   (  2) Values  : 1.000  0.149493  0.141090  0.439456    3.718
             Sigmas  :                                        0.242
             Shft/esd:                                         3.54
 O1       moved  0.00A     sum(shift/e.s.d)**2 :   12.50

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   12.906
             Sigmas  :                                        1.738
             Shft/esd:                                         0.52
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.27

 NA    (  5) Values  : 1.000  0.178064  0.178064  0.178064    5.371
             Sigmas  :                                        1.157
             Shft/esd:                                         0.21
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 1 :     13.08
 Calculated unit cell formula weight:   898.304, density:  2.075gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.957
             Sigmas  :                                        0.191
             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: 11.405gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:58 2012 Page  16


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354162    0.073
             Sigmas  :                            0.000258    0.060
             Shft/esd:                               -0.03     0.25
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 O     (  2) Values  : 1.000  0.309322  0.000000  0.250000    0.243
             Sigmas  :        0.000488                        0.024
             Shft/esd:            0.15                         0.76
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.59

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.66
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    5.763
             Sigmas  :                                        0.555
             Shft/esd:                                        -0.78
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.62

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.203
             Sigmas  :                                        0.410
             Shft/esd:                                        -0.77
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.60

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.22
 Calculated unit cell formula weight:   246.436, density:  6.127gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.22441                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.774792                                                                                                       
 Sigmas   :   0.380471E-01                                                                                                   
 Shift/esd:      -1.46                                                                                                       
 Wt. Frac.:    0.16042                                                                                                       
 Sigmas   :   0.661380E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.40508                                                                                                       
 Sigmas   :   0.862394E-01                                                                                                   
 Shift/esd:      -2.14                                                                                                       
 Wt. Frac.:    0.36756                                                                                                       
 Sigmas   :   0.833536E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:58 2012 Page  17


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.02206                                                                                                       
 Sigmas   :   0.271093                                                                                                       
 Shift/esd:      -1.78                                                                                                       
 Wt. Frac.:    0.24761                                                                                                       
 Sigmas   :   0.125569E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      9.88

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.57902                                                                                                       
 Sigmas   :   0.110805                                                                                                       
 Shift/esd:       1.61                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.60

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.956728  8.956728  8.956728    90.000    90.000    90.000     718.535
 Sigmas   :  0.002184  0.002184  0.002184     0.000     0.000     0.000       0.526
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941618  4.941618  4.941618    90.000    90.000    90.000     120.672
 Sigmas   :  0.000312  0.000312  0.000312     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746122  4.746122 12.963567    90.000    90.000   120.000     252.891
 Sigmas   :  0.000219  0.000219  0.001169     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591572  3.591572  5.177091    90.000    90.000    90.000      66.781
 Sigmas   :  0.000912  0.000912  0.002260     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.05

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 469:      72.73 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:41:58 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  3754  6401.9     0.0289 0.0297 0.0506 0.0401 0.0000 0.0000     0   0.233   0.951
 Powder totals     3754  6401.9     0.0289 0.0297 0.0506 0.0401 0.0000 0.0000     0   0.233

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 470 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.4019E+03 ( 3.0873E+01)
 Reduced CHI**2 =  1.714     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.3344
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5219E-03      3.28

 The value of the determinant is  2.6036*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   13.424
             Sigmas  :                                        1.793
             Shft/esd:                                         0.29
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 O-2   (  2) Values  : 1.000  0.149493  0.141090  0.439456    4.382
             Sigmas  :                                        0.283
             Shft/esd:                                         2.35
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    5.51

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   13.423
             Sigmas  :                                        1.793
             Shft/esd:                                         0.29
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 NA    (  5) Values  : 1.000  0.178064  0.178064  0.178064    5.626
             Sigmas  :                                        1.158
             Shft/esd:                                         0.22
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 1 :      5.73
 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    1.964
             Sigmas  :                                        0.189
             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: 11.405gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:01 2012 Page  19


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354169    0.084
             Sigmas  :                            0.000258    0.061
             Shft/esd:                                0.03     0.18
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.309374  0.000000  0.250000    0.257
             Sigmas  :        0.000491                        0.025
             Shft/esd:            0.11                         0.57
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.33

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.37
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    5.440
             Sigmas  :                                        0.531
             Shft/esd:                                        -0.61
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.37

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.961
             Sigmas  :                                        0.407
             Shft/esd:                                        -0.60
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.35

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.72
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.23073                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.752101                                                                                                       
 Sigmas   :   0.356248E-01                                                                                                   
 Shift/esd:      -0.64                                                                                                       
 Wt. Frac.:    0.16011                                                                                                       
 Sigmas   :   0.636958E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.33207                                                                                                       
 Sigmas   :   0.816493E-01                                                                                                   
 Shift/esd:      -0.89                                                                                                       
 Wt. Frac.:    0.36645                                                                                                       
 Sigmas   :   0.812840E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:01 2012 Page  20


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.83443                                                                                                       
 Sigmas   :   0.242898                                                                                                       
 Shift/esd:      -0.77                                                                                                       
 Wt. Frac.:    0.24271                                                                                                       
 Sigmas   :   0.116433E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.80

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.70595                                                                                                       
 Sigmas   :   0.119849                                                                                                       
 Shift/esd:       1.06                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.12

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.956267  8.956267  8.956267    90.000    90.000    90.000     718.424
 Sigmas   :  0.002167  0.002167  0.002167     0.000     0.000     0.000       0.521
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941628  4.941628  4.941628    90.000    90.000    90.000     120.673
 Sigmas   :  0.000310  0.000310  0.000310     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746147  4.746147 12.963300    90.000    90.000   120.000     252.888
 Sigmas   :  0.000220  0.000220  0.001171     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591327  3.591327  5.177393    90.000    90.000    90.000      66.776
 Sigmas   :  0.000902  0.000902  0.002228     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.59

 CPU times for matrix build     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 470:      30.69 Time:    2.72 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:01 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  3754  6331.0     0.0288 0.0297 0.0510 0.0404 0.0000 0.0000     0   0.236   0.951
 Powder totals     3754  6331.0     0.0288 0.0297 0.0510 0.0404 0.0000 0.0000     0   0.236

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 471 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.3310E+03 ( 3.0051E+01)
 Reduced CHI**2 =  1.695     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.3220
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4841E-03      3.32

 The value of the determinant is  2.5108*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   13.787
             Sigmas  :                                        1.846
             Shft/esd:                                         0.20
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O-2   (  2) Values  : 1.000  0.149493  0.141090  0.439456    4.852
             Sigmas  :                                        0.319
             Shft/esd:                                         1.47
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    2.17

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   13.787
             Sigmas  :                                        1.846
             Shft/esd:                                         0.20
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 NA    (  5) Values  : 1.000  0.178064  0.178064  0.178064    5.840
             Sigmas  :                                        1.184
             Shft/esd:                                         0.18
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 1 :      2.28
 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    1.967
             Sigmas  :                                        0.186
             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: 11.405gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:04 2012 Page  22


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354179    0.091
             Sigmas  :                            0.000257    0.061
             Shft/esd:                                0.04     0.11
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.309401  0.000000  0.250000    0.265
             Sigmas  :        0.000489                        0.025
             Shft/esd:            0.05                         0.34
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.13
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    5.220
             Sigmas  :                                        0.500
             Shft/esd:                                        -0.44
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.19

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.793
             Sigmas  :                                        0.395
             Shft/esd:                                        -0.42
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.18

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.37
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.23467                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.738828                                                                                                       
 Sigmas   :   0.349040E-01                                                                                                   
 Shift/esd:      -0.38                                                                                                       
 Wt. Frac.:    0.15997                                                                                                       
 Sigmas   :   0.634838E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.28924                                                                                                       
 Sigmas   :   0.815636E-01                                                                                                   
 Shift/esd:      -0.53                                                                                                       
 Wt. Frac.:    0.36586                                                                                                       
 Sigmas   :   0.826621E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:04 2012 Page  23


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.72003                                                                                                       
 Sigmas   :   0.229578                                                                                                       
 Shift/esd:      -0.50                                                                                                       
 Wt. Frac.:    0.23949                                                                                                       
 Sigmas   :   0.112404E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.67

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.77961                                                                                                       
 Sigmas   :   0.128553                                                                                                       
 Shift/esd:       0.57                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.33

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.955975  8.955975  8.955975    90.000    90.000    90.000     718.354
 Sigmas   :  0.002189  0.002189  0.002189     0.000     0.000     0.000       0.527
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941635  4.941635  4.941635    90.000    90.000    90.000     120.674
 Sigmas   :  0.000307  0.000307  0.000307     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746168  4.746168 12.963124    90.000    90.000   120.000     252.887
 Sigmas   :  0.000218  0.000218  0.001163     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591149  3.591149  5.177621    90.000    90.000    90.000      66.772
 Sigmas   :  0.000876  0.000876  0.002158     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.79

 CPU times for matrix build     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 471:      12.39 Time:    2.72 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:04 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  3754  6298.9     0.0287 0.0297 0.0512 0.0405 0.0000 0.0000     0   0.237   0.951
 Powder totals     3754  6298.9     0.0287 0.0297 0.0512 0.0405 0.0000 0.0000     0   0.237

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 472 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.2989E+03 ( 2.9680E+01)
 Reduced CHI**2 =  1.687     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.3149
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4577E-03      3.34

 The value of the determinant is  2.4441*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   14.029
             Sigmas  :                                        1.896
             Shft/esd:                                         0.13
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O-2   (  2) Values  : 1.000  0.149493  0.141090  0.439456    5.160
             Sigmas  :                                        0.347
             Shft/esd:                                         0.89
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.79

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   14.029
             Sigmas  :                                        1.896
             Shft/esd:                                         0.13
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 NA    (  5) Values  : 1.000  0.178064  0.178064  0.178064    5.989
             Sigmas  :                                        1.211
             Shft/esd:                                         0.12
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.84
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.969
             Sigmas  :                                        0.185
             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: 11.405gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:07 2012 Page  25


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354186    0.094
             Sigmas  :                            0.000256    0.061
             Shft/esd:                                0.03     0.06
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309414  0.000000  0.250000    0.270
             Sigmas  :        0.000489                        0.025
             Shft/esd:            0.03                         0.18
 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:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    5.070
             Sigmas  :                                        0.480
             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    5.677
             Sigmas  :                                        0.387
             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 :      0.19
 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.:    0.23683                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.732071                                                                                                       
 Sigmas   :   0.346750E-01                                                                                                   
 Shift/esd:      -0.19                                                                                                       
 Wt. Frac.:    0.15996                                                                                                       
 Sigmas   :   0.636466E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.26750                                                                                                       
 Sigmas   :   0.821992E-01                                                                                                   
 Shift/esd:      -0.26                                                                                                       
 Wt. Frac.:    0.36571                                                                                                       
 Sigmas   :   0.840907E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:07 2012 Page  26


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.65546                                                                                                       
 Sigmas   :   0.221975                                                                                                       
 Shift/esd:      -0.29                                                                                                       
 Wt. Frac.:    0.23750                                                                                                       
 Sigmas   :   0.109967E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.19

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.81735                                                                                                       
 Sigmas   :   0.135060                                                                                                       
 Shift/esd:       0.28                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.08

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.955781  8.955781  8.955781    90.000    90.000    90.000     718.307
 Sigmas   :  0.002216  0.002216  0.002216     0.000     0.000     0.000       0.533
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941639  4.941639  4.941639    90.000    90.000    90.000     120.674
 Sigmas   :  0.000306  0.000306  0.000306     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746182  4.746182 12.963012    90.000    90.000   120.000     252.886
 Sigmas   :  0.000218  0.000218  0.001160     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.591025  3.591025  5.177779    90.000    90.000    90.000      66.770
 Sigmas   :  0.000860  0.000860  0.002117     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.38

 CPU times for matrix build     2.73 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 472:       4.66 Time:    2.73 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:07 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  3754  6285.4     0.0287 0.0297 0.0513 0.0407 0.0000 0.0000     0   0.237   0.951
 Powder totals     3754  6285.4     0.0287 0.0297 0.0513 0.0407 0.0000 0.0000     0   0.237

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 473 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.2854E+03 ( 2.9524E+01)
 Reduced CHI**2 =  1.683     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.3112
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4396E-03      3.36

 The value of the determinant is  2.3976*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   14.182
             Sigmas  :                                        1.936
             Shft/esd:                                         0.08
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O-2   (  2) Values  : 1.000  0.149493  0.141090  0.439456    5.351
             Sigmas  :                                        0.367
             Shft/esd:                                         0.52
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.27

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   14.182
             Sigmas  :                                        1.936
             Shft/esd:                                         0.08
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 NA    (  5) Values  : 1.000  0.178064  0.178064  0.178064    6.085
             Sigmas  :                                        1.234
             Shft/esd:                                         0.08
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.29
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.969
             Sigmas  :                                        0.185
             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: 11.405gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:09 2012 Page  28


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354191    0.096
             Sigmas  :                            0.000256    0.061
             Shft/esd:                                0.02     0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309421  0.000000  0.250000    0.272
             Sigmas  :        0.000490                        0.025
             Shft/esd:            0.01                         0.10
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.966
             Sigmas  :                                        0.466
             Shft/esd:                                        -0.22
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.596
             Sigmas  :                                        0.382
             Shft/esd:                                        -0.21
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.09
 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.:    0.23802                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.728663                                                                                                       
 Sigmas   :   0.346990E-01                                                                                                   
 Shift/esd:      -0.10                                                                                                       
 Wt. Frac.:    0.16001                                                                                                       
 Sigmas   :   0.640062E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.25655                                                                                                       
 Sigmas   :   0.830971E-01                                                                                                   
 Shift/esd:      -0.13                                                                                                       
 Wt. Frac.:    0.36577                                                                                                       
 Sigmas   :   0.854277E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:09 2012 Page  29


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.61727                                                                                                       
 Sigmas   :   0.217876                                                                                                       
 Shift/esd:      -0.18                                                                                                       
 Wt. Frac.:    0.23619                                                                                                       
 Sigmas   :   0.108663E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.06

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.83622                                                                                                       
 Sigmas   :   0.139508                                                                                                       
 Shift/esd:       0.14                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.955649  8.955649  8.955649    90.000    90.000    90.000     718.276
 Sigmas   :  0.002241  0.002241  0.002241     0.000     0.000     0.000       0.539
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941642  4.941642  4.941642    90.000    90.000    90.000     120.674
 Sigmas   :  0.000306  0.000306  0.000306     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746193  4.746193 12.962940    90.000    90.000   120.000     252.886
 Sigmas   :  0.000217  0.000217  0.001159     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590940  3.590940  5.177886    90.000    90.000    90.000      66.768
 Sigmas   :  0.000851  0.000851  0.002091     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.18

 CPU times for matrix build     2.75 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 473:       1.73 Time:    2.75 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:09 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  3754  6280.2     0.0287 0.0297 0.0514 0.0408 0.0000 0.0000     0   0.237   0.951
 Powder totals     3754  6280.2     0.0287 0.0297 0.0514 0.0408 0.0000 0.0000     0   0.237

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 474 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.2802E+03 ( 2.9464E+01)
 Reduced CHI**2 =  1.682     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.3092
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4279E-03      3.37

 The value of the determinant is  2.3713*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   14.276
             Sigmas  :                                        1.965
             Shft/esd:                                         0.05
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.149493  0.141090  0.439456    5.465
             Sigmas  :                                        0.380
             Shft/esd:                                         0.30
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   14.276
             Sigmas  :                                        1.965
             Shft/esd:                                         0.05
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.178064  0.178064  0.178064    6.144
             Sigmas  :                                        1.250
             Shft/esd:                                         0.05
 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:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.969
             Sigmas  :                                        0.184
             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: 11.405gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:12 2012 Page  31


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354194    0.097
             Sigmas  :                            0.000256    0.061
             Shft/esd:                                0.01     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309425  0.000000  0.250000    0.273
             Sigmas  :        0.000490                        0.025
             Shft/esd:            0.01                         0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.893
             Sigmas  :                                        0.457
             Shft/esd:                                        -0.16
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.539
             Sigmas  :                                        0.378
             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 :      0.05
 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.:    0.23870                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.726901                                                                                                       
 Sigmas   :   0.347877E-01                                                                                                   
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.16009                                                                                                       
 Sigmas   :   0.643486E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.25085                                                                                                       
 Sigmas   :   0.838658E-01                                                                                                   
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.36590                                                                                                       
 Sigmas   :   0.864485E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:12 2012 Page  32


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.59351                                                                                                       
 Sigmas   :   0.215499                                                                                                       
 Shift/esd:      -0.11                                                                                                       
 Wt. Frac.:    0.23532                                                                                                       
 Sigmas   :   0.107910E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.84596                                                                                                       
 Sigmas   :   0.142352                                                                                                       
 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    :  8.955560  8.955560  8.955560    90.000    90.000    90.000     718.254
 Sigmas   :  0.002260  0.002260  0.002260     0.000     0.000     0.000       0.544
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941644  4.941644  4.941644    90.000    90.000    90.000     120.674
 Sigmas   :  0.000305  0.000305  0.000305     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746200  4.746200 12.962895    90.000    90.000   120.000     252.886
 Sigmas   :  0.000217  0.000217  0.001159     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590881  3.590881  5.177957    90.000    90.000    90.000      66.767
 Sigmas   :  0.000845  0.000845  0.002074     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.08

 CPU times for matrix build     2.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 474:       0.65 Time:    2.69 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:12 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  3754  6278.2     0.0287 0.0297 0.0514 0.0408 0.0000 0.0000     0   0.237   0.951
 Powder totals     3754  6278.2     0.0287 0.0297 0.0514 0.0408 0.0000 0.0000     0   0.237

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 475 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.2782E+03 ( 2.9441E+01)
 Reduced CHI**2 =  1.681     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.3082
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4207E-03      3.38

 The value of the determinant is  2.3594*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   14.332
             Sigmas  :                                        1.983
             Shft/esd:                                         0.03
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.149493  0.141090  0.439456    5.533
             Sigmas  :                                        0.388
             Shft/esd:                                         0.17
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   14.332
             Sigmas  :                                        1.983
             Shft/esd:                                         0.03
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.178064  0.178064  0.178064    6.179
             Sigmas  :                                        1.261
             Shft/esd:                                         0.03
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.03
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.968
             Sigmas  :                                        0.184
             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: 11.405gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:15 2012 Page  34


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354196    0.098
             Sigmas  :                            0.000256    0.061
             Shft/esd:                                0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309428  0.000000  0.250000    0.274
             Sigmas  :        0.000490                        0.025
             Shft/esd:            0.01                         0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.842
             Sigmas  :                                        0.451
             Shft/esd:                                        -0.11
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.499
             Sigmas  :                                        0.376
             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:  6.129gm/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.:    0.23912                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.725922                                                                                                       
 Sigmas   :   0.348669E-01                                                                                                   
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.16015                                                                                                       
 Sigmas   :   0.646030E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.24767                                                                                                       
 Sigmas   :   0.844024E-01                                                                                                   
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.36602                                                                                                       
 Sigmas   :   0.871371E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:15 2012 Page  35


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.57800                                                                                                       
 Sigmas   :   0.213965                                                                                                       
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.23471                                                                                                       
 Sigmas   :   0.107414E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.85139                                                                                                       
 Sigmas   :   0.144090                                                                                                       
 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    :  8.955497  8.955497  8.955497    90.000    90.000    90.000     718.239
 Sigmas   :  0.002272  0.002272  0.002272     0.000     0.000     0.000       0.547
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941645  4.941645  4.941645    90.000    90.000    90.000     120.674
 Sigmas   :  0.000305  0.000305  0.000305     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746205  4.746205 12.962867    90.000    90.000   120.000     252.886
 Sigmas   :  0.000217  0.000217  0.001159     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590841  3.590841  5.178004    90.000    90.000    90.000      66.766
 Sigmas   :  0.000841  0.000841  0.002063     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.04

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 475:       0.25 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:15 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  3754  6277.4     0.0287 0.0297 0.0514 0.0408 0.0000 0.0000     0   0.237   0.951
 Powder totals     3754  6277.4     0.0287 0.0297 0.0514 0.0408 0.0000 0.0000     0   0.237

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 476 There were   3754 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.2774E+03 ( 2.9432E+01)
 Reduced CHI**2 =  1.681     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2300 R(F**2) =  0.3077
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4165E-03      3.38

 The value of the determinant is  2.3567*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   14.367
             Sigmas  :                                        1.994
             Shft/esd:                                         0.02
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.149493  0.141090  0.439456    5.572
             Sigmas  :                                        0.393
             Shft/esd:                                         0.10
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   14.367
             Sigmas  :                                        1.994
             Shft/esd:                                         0.02
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.178064  0.178064  0.178064    6.200
             Sigmas  :                                        1.267
             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:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    1.968
             Sigmas  :                                        0.184
             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: 11.405gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:18 2012 Page  37


 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.354196    0.098
             Sigmas  :                            0.000256    0.061
             Shft/esd:                                0.00     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309429  0.000000  0.250000    0.274
             Sigmas  :        0.000490                        0.025
             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:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    4.806
             Sigmas  :                                        0.447
             Shft/esd:                                        -0.08
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.471
             Sigmas  :                                        0.374
             Shft/esd:                                        -0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.129gm/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.:    0.23939                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.725330                                                                                                       
 Sigmas   :   0.349170E-01                                                                                                   
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.16020                                                                                                       
 Sigmas   :   0.647655E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.24573                                                                                                       
 Sigmas   :   0.847285E-01                                                                                                   
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.36612                                                                                                       
 Sigmas   :   0.875595E-02                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 14:42:18 2012 Page  38


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.56749                                                                                                       
 Sigmas   :   0.212873                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.23429                                                                                                       
 Sigmas   :   0.107046E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.85468                                                                                                       
 Sigmas   :   0.145113                                                                                                       
 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    :  8.955454  8.955454  8.955454    90.000    90.000    90.000     718.229
 Sigmas   :  0.002279  0.002279  0.002279     0.000     0.000     0.000       0.548
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941646  4.941646  4.941646    90.000    90.000    90.000     120.674
 Sigmas   :  0.000305  0.000305  0.000305     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.746208  4.746208 12.962848    90.000    90.000   120.000     252.886
 Sigmas   :  0.000217  0.000217  0.001159     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.590813  3.590813  5.178036    90.000    90.000    90.000      66.765
 Sigmas   :  0.000838  0.000838  0.002056     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     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 476:       0.11 Time:    2.72 sec

----------------------------------------------
     Archiving SOD_20TNS.EXP as SOD_20TNS.O0B
----------------------------------------------


----------------------------------------------
     Archiving SOD_20TNS.EXP as SOD_20TNS.O0C
----------------------------------------------

1Sodalite                                                                    Version        Apr 26 14:41:25 2013 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Tue Nov 01 22:34:33 2011         |
           |---------------------------------------------------------|

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

 The last history record is :
     HSTRY198 EXPGUI 1175 1177 (23 changes) -- 04/26/13 14:41:25                 
 Data for bank  1 read from file PRL77413_77418-0.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   0.0223
 Histogram no.  1 on file SOD_20TNS.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  =  8.955454  8.955454  8.955454  angles =    90.000    90.000    90.000
  volume =     718.229
 Lattice parameters for phase 2 are:
  a,b,c  =  4.941646  4.941646  4.941646  angles =    90.000    90.000    90.000
  volume =     120.674
 Lattice parameters for phase 3 are:
  a,b,c  =  4.746208  4.746208 12.962848  angles =    90.000    90.000   120.000
  volume =     252.886
 Lattice parameters for phase 4 are:
  a,b,c  =  3.590813  3.590813  5.178036  angles =    90.000    90.000    90.000
  volume =      66.765
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.113998E+04  -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

 Minimum d-spacing used to generate reflections   0.3425 for phase 1
 Minimum d-spacing used to generate reflections   0.8295 for phase 1
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4329
 Number of reflections generated for phase 1 is  1703
 Total number of reflections generated for all phases is  1703
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.22 sec. to locate reflection limits.
 Some peaks are more than 500 profile points wide - 
 check your profile coefficients for histogram  1
 CPU time =   0.02 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is 1013
 CPU time =   0.02 sec. to update file 
1Sodalite                                                                    Version        Apr 26 14:41:28 2013 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 22:34:33 2011       |
             |----------------------------------------------------|

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

 The experiment file is: SOD_20TNS.EXP
 The last history record is :
     HSTRY199 POWPREF Win32  Apr 26 14:41:25 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     1    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:28 2013 Page   2


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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:28 2013 Page   3


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   014.4   0
 O-2     2 O1         24    1    1.0000   0 0.1495   0 0.1411   0 0.4395   0 5.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   014.4   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1781   0 0.1781   0 0.1781   0 6.2   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 2.0   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3542   0 0.1   0
 O       2 O          18 2(100)  1.0000   0 0.3094   0 0.0000   0 0.2500   0 0.3   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:28 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 4.8   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 5.5   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.955454   8.955454   8.955454   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.941646   4.941646   4.941646   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.746208   4.746208  12.962848   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.590813   3.590813   5.178036   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:28 2013 Page   5

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.8547       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:28 2013 Page   6


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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

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

 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:28 2013 Page   7


 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.140E+03   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

 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.  : 0.14712E+01   0-0.13820E+00   0 0.28944E+00   0-0.14441E+00   0-0.25747E-01   0-0.73038E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.21650E-01   0-0.13157E-01   0 0.22527E-01   0-0.13079E-01   0 0.72010E-02   0-0.34280E-02   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  :-0.20738E-01   0-0.11294E-01   0-0.44170E-02   0 0.61360E-02   0 0.10904E-01   0-0.47520E-02   0
 Param.  :         19   pn         20   pn         21   pn         22   pn         23   pn         24   pn
 Coeff.  :-0.71700E-02   0-0.53500E-02   0 0.13931E-01   0 0.77180E-02   0 0.21430E-02   0 0.67500E-03   0
 Param.  :         25   pn         26   pn         27   pn         28   pn
 Coeff.  :-0.83500E-02   0-0.38040E-02   0 0.76510E-02   0-0.87510E-02   0
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:28 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.49288E+05 0.1394 0.0919 0.4189 0.2379 0.0000 0.0000     0   0.013   0.895
 Powder totals     3830 1.49288E+05 0.1394 0.0919 0.4189 0.2379 0.0000 0.0000     0   0.013

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 477 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.4929E+05 ( 1.6622E+03)
 Reduced CHI**2 =  38.99     for    1 variables                     

 CPU times for matrix build     2.13 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 477:       0.00 Time:    2.13 sec
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:30 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.26089E+05 0.1281 0.0956 0.3465 0.2200 0.0000 0.0000     0   0.020   0.895
 Powder totals     3830 1.26089E+05 0.1281 0.0956 0.3465 0.2200 0.0000 0.0000     0   0.020

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 478 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2609E+05 ( 1.3971E+03)
 Reduced CHI**2 =  32.93     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.405gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.85470                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.05 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 478:       0.00 Time:    2.05 sec
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:32 2013 Page  10


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.23620E+05 0.1269 0.0933 0.3432 0.2157 0.0000 0.0000     0   0.021   0.895
 Powder totals     3830 1.23620E+05 0.1269 0.0933 0.3432 0.2157 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 479 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2362E+05 ( 1.3689E+03)
 Reduced CHI**2 =  32.29     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 22.0264*10.0**(     3)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.405gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.85470                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.05 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 479:       0.00 Time:    2.05 sec
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:34 2013 Page  11


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.22789E+05 0.1264 0.0923 0.3421 0.2137 0.0000 0.0000     0   0.021   0.895
 Powder totals     3830 1.22789E+05 0.1264 0.0923 0.3421 0.2137 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 480 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2279E+05 ( 1.3594E+03)
 Reduced CHI**2 =  32.07     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 36.8096*10.0**(     8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.405gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.85470                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 480:       0.00 Time:    2.02 sec
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:36 2013 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.21687E+05 0.1259 0.0917 0.3413 0.2126 0.0000 0.0000     0   0.021   0.895
 Powder totals     3830 1.21687E+05 0.1259 0.0917 0.3413 0.2126 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 481 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2169E+05 ( 1.3468E+03)
 Reduced CHI**2 =  31.78     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 96.8741*10.0**(    14)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.405gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.85470                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 481:       0.00 Time:    2.03 sec
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:39 2013 Page  13


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.19885E+05 0.1249 0.0910 0.3404 0.2116 0.0000 0.0000     0   0.021   0.895
 Powder totals     3830 1.19885E+05 0.1249 0.0910 0.3404 0.2116 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 482 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1989E+05 ( 1.3262E+03)
 Reduced CHI**2 =  31.31     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 11.8005*10.0**(    41)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.405gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.85470                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 482:       0.00 Time:    2.03 sec
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:41 2013 Page  14


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.17512E+05 0.1237 0.0903 0.3393 0.2104 0.0000 0.0000     0   0.022   0.895
 Powder totals     3830 1.17512E+05 0.1237 0.0903 0.3393 0.2104 0.0000 0.0000     0   0.022

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 483 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1751E+05 ( 1.2991E+03)
 Reduced CHI**2 =  30.69     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 13.3320*10.0**(     4)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.405gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.85470                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.06 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 483:       0.00 Time:    2.06 sec
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:43 2013 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.15015E+05 0.1224 0.0895 0.3382 0.2092 0.0000 0.0000     0   0.022   0.895
 Powder totals     3830 1.15015E+05 0.1224 0.0895 0.3382 0.2092 0.0000 0.0000     0   0.022

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 484 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1502E+05 ( 1.2706E+03)
 Reduced CHI**2 =  30.04     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 61.6599*10.0**(     4)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.405gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.85470                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.00 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 484:       0.00 Time:    2.00 sec
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:45 2013 Page  16


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.12863E+05 0.1212 0.0889 0.3372 0.2082 0.0000 0.0000     0   0.022   0.895
 Powder totals     3830 1.12863E+05 0.1212 0.0889 0.3372 0.2082 0.0000 0.0000     0   0.022

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 485 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1286E+05 ( 1.2460E+03)
 Reduced CHI**2 =  29.48     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 60.0549*10.0**(    25)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.405gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.85470                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 485:       0.00 Time:    2.03 sec
1Sodalite                                                           GENLES   Version Win32  Apr 26 14:41:47 2013 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.11259E+05 0.1203 0.0884 0.3365 0.2074 0.0000 0.0000     0   0.022   0.895
 Powder totals     3830 1.11259E+05 0.1203 0.0884 0.3365 0.2074 0.0000 0.0000     0   0.022

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 486 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1126E+05 ( 1.2276E+03)
 Reduced CHI**2 =  29.06     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 12.0648*10.0**(    25)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.077gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.405gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.017gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.85470                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 486:       0.00 Time:    2.02 sec

 Convergence was achieved
