1Sodalite                                                                    Version        Oct 24 00:41:03 2012 Page   1


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

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

 The last history record is :
     HSTRY215 GENLES  Win32  Oct 23 22:46:47 2012 Sdsq= 0.385E+04 S/E=  7.15     
 Data for bank  1 read from file PRL77446_77447_77448-0.GSS
 The powder pattern has  3830 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  3 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   16.2870   17.3140   20.0000 1000.0000
 Incident spectrum type  0 can be used in the region    1.000 msec to   20.000 msec
 The minimum possible weighted residual for this histogram is   0.0537
 Histogram no.  1 on file SOD_40TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.090494  9.090494  9.090494  angles =    90.000    90.000    90.000
  volume =     751.212
 Lattice parameters for phase 2 are:
  a,b,c  =  4.947310  4.947310  4.947310  angles =    90.000    90.000    90.000
  volume =     121.090
 Lattice parameters for phase 3 are:
  a,b,c  =  4.745095  4.745095 12.962591  angles =    90.000    90.000   120.000
  volume =     252.762
 Lattice parameters for phase 4 are:
  a,b,c  =  3.590019  3.590019  5.175555  angles =    90.000    90.000    90.000
  volume =      66.704
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02  -0.115958E+01   0.000000E+00   0.482293E+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
    0.723567E+02   0.745081E+01   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.405374E+03  -0.276470E+02   0.000000E+00   0.122967E+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
    0.118601E+03   0.745081E+01   0.000000E+00   0.418972E+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   0.3418 for phase 1
 Minimum d-spacing used to generate reflections   0.4077 for phase 2
 Minimum d-spacing used to generate reflections   0.3725 for phase 3
 Minimum d-spacing used to generate reflections   0.3419 for phase 4
 Minimum d-spacing used to generate reflections   0.8165 for phase 1
 Minimum d-spacing used to generate reflections   0.9703 for phase 2
 Minimum d-spacing used to generate reflections   0.8997 for phase 3
 Minimum d-spacing used to generate reflections   0.8164 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  6160
 Number of reflections generated for phase 1 is  1796
 Number of reflections generated for phase 2 is    73
 Number of reflections generated for phase 3 is   578
 Number of reflections generated for phase 4 is   502
 Total number of reflections generated for all phases is  2949
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.34 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 1622
 CPU time =   0.02 sec. to update file 
1Sodalite                                                                    Version        Oct 24 00:41:09 2012 Page   1


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

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

 The experiment file is: SOD_40TNS_FL.EXP
 The last history record is :
     HSTRY216 POWPREF Win32  Oct 24 00:41:03 2012                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:09 2012 Page   2


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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:09 2012 Page   3


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 3.0   1

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3536   2-0.2   3
 O       2 O          18 2(100)  1.0000   0 0.3078   4 0.0000   0 0.2500   0-0.1   5

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:09 2012 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 3.3   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.2   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.090494   9.090494   9.090494   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   :   1.21011E-02   8   1.21011E-02   9   1.21011E-02   A  -2.94492E-10   0  -2.94492E-10   0  -2.94492E-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   
    4.947310   4.947310   4.947310   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   :   4.08566E-02   B   4.08566E-02   C   4.08566E-02   D  -9.94282E-10   0  -9.94282E-10   0  -9.94282E-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   
    4.745095   4.745095  12.962591   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   :   5.92173E-02   E   5.92173E-02   F   5.95136E-03  10   5.92173E-02  11  -7.91300E-10   0  -7.91300E-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   
    3.590019   3.590019   5.175555   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   :   7.75901E-02  12   7.75901E-02  13   3.73324E-02  14  -1.88823E-09   0  -1.30977E-09   0  -1.30977E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:09 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    1.1372      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.9358      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    13.808      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.6112      18
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:09 2012 Page   6

 Extinction coefficients for phase no.  2:

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:09 2012 Page   7


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

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

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

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

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


 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01  19-1.160E+00   0 0.000E+00   0 4.823E+01  1D
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      0.000  0      0.000  0      1.000 15
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 7.236E+01  1A 7.451E+00   0 0.000E+00   0 0.000E+00  1E
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 12      0.000  0      0.000  0      1.000 16
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.054E+02  1B-2.765E+01   0 0.000E+00   0 1.230E+01  1F
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 13      0.000  0      0.000  0      1.000 17
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.186E+02  1C 7.451E+00   0 0.000E+00   0 4.190E+01  20
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 14      0.000  0      0.000  0      1.000 18
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.85073E+00  21-0.55637E+00  22 0.29786E+00  23-0.11291E+00  24 0.73105E-01  25-0.28693E-01  26
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.30744E-01  27 0.86140E-02  28 0.21848E-01  29 0.44021E-02  2A

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

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3948.2     0.0552 0.0633 0.0670 0.0723 0.0000 0.0000     0   0.361   0.915
 Powder totals     3729  3948.2     0.0552 0.0633 0.0670 0.0723 0.0000 0.0000     0   0.361

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 533 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9482E+03 ( 2.9571E+00)
 Reduced CHI**2 =  1.069     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2782 R(F**2) =  0.0596
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1514E-03      3.82

 The value of the determinant is  5.6022*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.986gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.025
             Sigmas  :                                        0.413
             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: 11.366gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353601   -0.125
             Sigmas  :                            0.000235    0.055
             Shft/esd:                                0.09     0.49
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.25

 O     (  2) Values  : 1.000  0.307807  0.000000  0.250000   -0.049
             Sigmas  :        0.000393                        0.031
             Shft/esd:            0.14                         1.77
 O        moved  0.00A     sum(shift/e.s.d)**2 :    3.14

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      3.39
 Calculated unit cell formula weight:   611.766, density:  4.019gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.334
             Sigmas  :                                        0.276
             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    7.027
             Sigmas  :                                        0.347
             Shft/esd:                                        -0.50
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.25

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.26
 Calculated unit cell formula weight:   246.436, density:  6.135gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10749                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.907571                                                                                                       
 Sigmas   :   0.104545                                                                                                       
 Shift/esd:      -2.20                                                                                                       
 Wt. Frac.:    0.90004E-01                                                                                                   
 Sigmas   :   0.943462E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.75836                                                                                                       
 Sigmas   :   0.322323                                                                                                       
 Shift/esd:      -0.55                                                                                                       
 Wt. Frac.:    0.42152                                                                                                       
 Sigmas   :   0.136489E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.9206                                                                                                       
 Sigmas   :   0.878382                                                                                                       
 Shift/esd:      -1.01                                                                                                       
 Wt. Frac.:    0.38099                                                                                                       
 Sigmas   :   0.160329E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      6.15

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.70734                                                                                                       
 Sigmas   :   0.132316                                                                                                       
 Shift/esd:       0.73                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.53

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.087657  9.087657  9.087657    90.000    90.000    90.000     750.509
 Sigmas   :  0.001867  0.001867  0.001867     0.000     0.000     0.000       0.462
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.944041  4.944041  4.944041    90.000    90.000    90.000     120.850
 Sigmas   :  0.000589  0.000589  0.000589     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745171  4.745171 12.959542    90.000    90.000   120.000     252.711
 Sigmas   :  0.000233  0.000233  0.001161     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589886  3.589886  5.174292    90.000    90.000    90.000      66.683
 Sigmas   :  0.000801  0.000801  0.002052     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    427.06

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  5.631E+01  0.000E+00  0.000E+00
 Sigmas   :                                              4.103E+01                        5.180E+00                      
 Shift/esd:                                                  -0.96                             3.12                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.224E+02  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.679E+01                        4.512E+00                      
 Shift/esd:                                                   2.72                            -3.97                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.154E+02 -2.765E+01  0.000E+00  1.159E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.503E+01                        1.013E+00                      
 Shift/esd:                                                   1.33                            -1.39                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.075E+02  7.451E+00  0.000E+00  4.191E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.326E+01                        3.807E+00                      
 Shift/esd:                                                  -0.35                             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 :     28.31

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.474146E-01  -5.934402E-01   2.894748E-01  -1.421568E-01   6.627711E-02  -4.748557E-02
 Sigmas   :   4.422677E-03   8.046023E-03   7.090584E-03   6.479932E-03   5.880618E-03   5.357506E-03
 Shift/esd:          -0.75          -4.61          -1.18          -4.51          -1.16          -3.51
 Param.   :           7              8              9             10
 Coeff.   :   2.605484E-02  -4.453990E-03   1.019149E-02  -5.726518E-03
 Sigmas   :   4.737040E-03   4.608852E-03   3.845079E-03   2.979797E-03
 Shift/esd:          -0.99          -2.84          -3.03          -3.40
 Background coef. sum(shift/error)**2 :     86.98

 CPU times for matrix build     4.29 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 533:     307.63 Time:    4.31 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3923.8     0.0550 0.0624 0.0673 0.0719 0.0000 0.0000     0   0.363   0.913
 Powder totals     3729  3923.8     0.0550 0.0624 0.0673 0.0719 0.0000 0.0000     0   0.363

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 534 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9238E+03 ( 2.6736E+00)
 Reduced CHI**2 =  1.062     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2782 R(F**2) =  0.1247
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1399E-03      3.85

 The value of the determinant is  4.6182*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.988gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.145
             Sigmas  :                                        0.526
             Shft/esd:                                         0.23
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.05
 Calculated unit cell formula weight:   828.800, density: 11.388gm/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  0.353626   -0.112
             Sigmas  :                            0.000236    0.056
             Shft/esd:                                0.11     0.23
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 O     (  2) Values  : 1.000  0.307826  0.000000  0.250000   -0.025
             Sigmas  :        0.000402                        0.033
             Shft/esd:            0.05                         0.74
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.54

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.61
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.313
             Sigmas  :                                        0.282
             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    6.897
             Sigmas  :                                        0.352
             Shft/esd:                                        -0.37
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.14
 Calculated unit cell formula weight:   246.436, density:  6.137gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10992                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.924440                                                                                                       
 Sigmas   :   0.104971                                                                                                       
 Shift/esd:       0.16                                                                                                       
 Wt. Frac.:    0.93752E-01                                                                                                   
 Sigmas   :   0.964763E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.60343                                                                                                       
 Sigmas   :   0.330213                                                                                                       
 Shift/esd:      -0.47                                                                                                       
 Wt. Frac.:    0.41946                                                                                                       
 Sigmas   :   0.143504E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.4977                                                                                                       
 Sigmas   :   0.854691                                                                                                       
 Shift/esd:      -0.49                                                                                                       
 Wt. Frac.:    0.37687                                                                                                       
 Sigmas   :   0.160600E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.49

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.77712                                                                                                       
 Sigmas   :   0.144994                                                                                                       
 Shift/esd:       0.48                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.23

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.084738  9.084738  9.084738    90.000    90.000    90.000     749.786
 Sigmas   :  0.002165  0.002165  0.002165     0.000     0.000     0.000       0.536
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942266  4.942266  4.942266    90.000    90.000    90.000     120.720
 Sigmas   :  0.000806  0.000806  0.000806     0.000     0.000     0.000       0.059
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745204  4.745204 12.958074    90.000    90.000   120.000     252.686
 Sigmas   :  0.000233  0.000233  0.001162     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589803  3.589803  5.173657    90.000    90.000    90.000      66.671
 Sigmas   :  0.000805  0.000805  0.002064     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     86.93

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  6.183E+01  0.000E+00  0.000E+00
 Sigmas   :                                              4.864E+01                        5.878E+00                      
 Shift/esd:                                                  -0.75                             1.88                      
 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 coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.142E+02  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.814E+01                        7.246E+00                      
 Shift/esd:                                                  -0.24                            -2.81                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.191E+02 -2.765E+01  0.000E+00  1.123E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.510E+01                        1.018E+00                      
 Shift/esd:                                                   0.49                            -0.71                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:18 2012 Page  16


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.032E+02  7.451E+00  0.000E+00  4.169E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.239E+01                        3.822E+00                      
 Shift/esd:                                                  -0.14                            -0.11                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     12.54

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.458562E-01  -5.921346E-01   2.881797E-01  -1.407489E-01   6.589605E-02  -4.642520E-02
 Sigmas   :   4.416322E-03   7.939663E-03   7.007491E-03   6.409581E-03   5.845126E-03   5.339855E-03
 Shift/esd:          -0.35           0.16          -0.18           0.22          -0.07           0.20
 Param.   :           7              8              9             10
 Coeff.   :   2.602226E-02  -4.138763E-03   9.612080E-03  -6.154906E-03
 Sigmas   :   4.729339E-03   4.593310E-03   3.835085E-03   2.973865E-03
 Shift/esd:          -0.01           0.07          -0.15          -0.14
 Background coef. sum(shift/error)**2 :      0.33

 CPU times for matrix build     4.23 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 534:      50.61 Time:    4.24 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:18 2012 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3821.1     0.0543 0.0620 0.0661 0.0712 0.0000 0.0000     0   0.372   0.912
 Powder totals     3729  3821.1     0.0543 0.0620 0.0661 0.0712 0.0000 0.0000     0   0.372

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 535 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8211E+03 ( 1.4791E+00)
 Reduced CHI**2 =  1.034     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2782 R(F**2) =  0.0884
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1307E-03      3.88

 The value of the determinant is  4.8126*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.989gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.231
             Sigmas  :                                        0.508
             Shft/esd:                                         0.17
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.03
 Calculated unit cell formula weight:   828.800, density: 11.400gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353641   -0.105
             Sigmas  :                            0.000234    0.056
             Shft/esd:                                0.06     0.12
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.307826  0.000000  0.250000   -0.015
             Sigmas  :        0.000403                        0.033
             Shft/esd:            0.00                         0.30
 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 :      0.11
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:22 2012 Page  18


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.282
             Sigmas  :                                        0.277
             Shft/esd:                                        -0.11
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.793
             Sigmas  :                                        0.345
             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 :      0.10
 Calculated unit cell formula weight:   246.436, density:  6.138gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11177                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.936731                                                                                                       
 Sigmas   :   0.103189                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.96596E-01                                                                                                   
 Sigmas   :   0.961297E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.50383                                                                                                       
 Sigmas   :   0.328939                                                                                                       
 Shift/esd:      -0.30                                                                                                       
 Wt. Frac.:    0.41893                                                                                                       
 Sigmas   :   0.145486E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.1552                                                                                                       
 Sigmas   :   0.833219                                                                                                       
 Shift/esd:      -0.41                                                                                                       
 Wt. Frac.:    0.37270                                                                                                       
 Sigmas   :   0.160262E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.27

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.82418                                                                                                       
 Sigmas   :   0.152304                                                                                                       
 Shift/esd:       0.31                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.10

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.082340  9.082340  9.082340    90.000    90.000    90.000     749.192
 Sigmas   :  0.002342  0.002342  0.002342     0.000     0.000     0.000       0.580
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:22 2012 Page  19

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942047  4.942047  4.942047    90.000    90.000    90.000     120.704
 Sigmas   :  0.000749  0.000749  0.000749     0.000     0.000     0.000       0.055
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745214  4.745214 12.957376    90.000    90.000   120.000     252.673
 Sigmas   :  0.000230  0.000230  0.001153     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589745  3.589745  5.173413    90.000    90.000    90.000      66.666
 Sigmas   :  0.000785  0.000785  0.002014     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     15.20

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  6.561E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.307E+01                        6.293E+00                      
 Shift/esd:                                                  -0.75                             1.20                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.031E+02  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.191E+01                        6.723E+00                      
 Shift/esd:                                                  -0.36                            -2.64                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.208E+02 -2.765E+01  0.000E+00  1.102E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.497E+01                        1.011E+00                      
 Shift/esd:                                                   0.22                            -0.42                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:22 2012 Page  20


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.058E+02  7.451E+00  0.000E+00  4.115E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.029E+01                        3.723E+00                      
 Shift/esd:                                                   0.09                            -0.29                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      9.21

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.450870E-01  -5.917856E-01   2.877585E-01  -1.403285E-01   6.604172E-02  -4.602673E-02
 Sigmas   :   4.376216E-03   7.799031E-03   6.887359E-03   6.303767E-03   5.765238E-03   5.274696E-03
 Shift/esd:          -0.18           0.04          -0.06           0.07           0.03           0.08
 Param.   :           7              8              9             10
 Coeff.   :   2.616781E-02  -4.037761E-03   9.237566E-03  -6.608358E-03
 Sigmas   :   4.673724E-03   4.531605E-03   3.784737E-03   2.938312E-03
 Shift/esd:           0.03           0.02          -0.10          -0.15
 Background coef. sum(shift/error)**2 :      0.08

 CPU times for matrix build     4.24 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 535:      16.89 Time:    4.24 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:22 2012 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3780.2     0.0540 0.0618 0.0655 0.0711 0.0000 0.0000     0   0.375   0.911
 Powder totals     3729  3780.2     0.0540 0.0618 0.0655 0.0711 0.0000 0.0000     0   0.375

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 536 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7802E+03 ( 1.0031E+00)
 Reduced CHI**2 =  1.023     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2782 R(F**2) =  0.0777
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1243E-03      3.91

 The value of the determinant is  5.0497*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.991gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.265
             Sigmas  :                                        0.496
             Shft/esd:                                         0.07
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353652   -0.102
             Sigmas  :                            0.000233    0.056
             Shft/esd:                                0.04     0.06
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.307824  0.000000  0.250000   -0.011
             Sigmas  :        0.000402                        0.033
             Shft/esd:            0.00                         0.12
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:26 2012 Page  22


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.246
             Sigmas  :                                        0.275
             Shft/esd:                                        -0.13
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.713
             Sigmas  :                                        0.342
             Shft/esd:                                        -0.23
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.07
 Calculated unit cell formula weight:   246.436, density:  6.138gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11318                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.928456                                                                                                       
 Sigmas   :   0.101416                                                                                                       
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.96955E-01                                                                                                   
 Sigmas   :   0.956365E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.43750                                                                                                       
 Sigmas   :   0.329743                                                                                                       
 Shift/esd:      -0.20                                                                                                       
 Wt. Frac.:    0.41913                                                                                                       
 Sigmas   :   0.147640E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.9399                                                                                                       
 Sigmas   :   0.819181                                                                                                       
 Shift/esd:      -0.26                                                                                                       
 Wt. Frac.:    0.37074                                                                                                       
 Sigmas   :   0.160058E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.12

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.85655                                                                                                       
 Sigmas   :   0.158129                                                                                                       
 Shift/esd:       0.20                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.04

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.080568  9.080568  9.080568    90.000    90.000    90.000     748.754
 Sigmas   :  0.002471  0.002471  0.002471     0.000     0.000     0.000       0.611
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:26 2012 Page  23

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942016  4.942016  4.942016    90.000    90.000    90.000     120.701
 Sigmas   :  0.000706  0.000706  0.000706     0.000     0.000     0.000       0.052
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745214  4.745214 12.957047    90.000    90.000   120.000     252.667
 Sigmas   :  0.000229  0.000229  0.001149     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589701  3.589701  5.173316    90.000    90.000    90.000      66.663
 Sigmas   :  0.000776  0.000776  0.001991     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      6.56

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  6.821E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.615E+01                        6.608E+00                      
 Shift/esd:                                                  -0.79                             0.79                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.013E+02  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.530E+01                        6.176E+00                      
 Shift/esd:                                                  -0.07                            -2.76                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.215E+02 -2.765E+01  0.000E+00  1.089E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.490E+01                        1.009E+00                      
 Shift/esd:                                                   0.10                            -0.25                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:26 2012 Page  24


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.080E+02  7.451E+00  0.000E+00  4.078E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.971E+01                        3.690E+00                      
 Shift/esd:                                                   0.07                            -0.20                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      8.99

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.446168E-01  -5.916651E-01   2.876024E-01  -1.402356E-01   6.626315E-02  -4.577054E-02
 Sigmas   :   4.371796E-03   7.741412E-03   6.838198E-03   6.260700E-03   5.736340E-03   5.252894E-03
 Shift/esd:          -0.11           0.02          -0.02           0.01           0.04           0.05
 Param.   :           7              8              9             10
 Coeff.   :   2.629029E-02  -4.048104E-03   8.959418E-03  -6.874120E-03
 Sigmas   :   4.654191E-03   4.506857E-03   3.764313E-03   2.926217E-03
 Shift/esd:           0.03           0.00          -0.07          -0.09
 Background coef. sum(shift/error)**2 :      0.03

 CPU times for matrix build     4.29 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 536:      11.99 Time:    4.29 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:26 2012 Page  25


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3773.4     0.0540 0.0619 0.0656 0.0712 0.0000 0.0000     0   0.375   0.910
 Powder totals     3729  3773.4     0.0540 0.0619 0.0656 0.0712 0.0000 0.0000     0   0.375

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 537 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7734E+03 ( 9.2349E-01)
 Reduced CHI**2 =  1.021     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2782 R(F**2) =  0.0739
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1201E-03      3.92

 The value of the determinant is  5.0640*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.992gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.278
             Sigmas  :                                        0.497
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353659   -0.100
             Sigmas  :                            0.000233    0.056
             Shft/esd:                                0.03     0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307822  0.000000  0.250000   -0.009
             Sigmas  :        0.000403                        0.033
             Shft/esd:            0.00                         0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:31 2012 Page  26


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.212
             Sigmas  :                                        0.273
             Shft/esd:                                        -0.12
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.651
             Sigmas  :                                        0.340
             Shft/esd:                                        -0.18
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.05
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11418                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.921651                                                                                                       
 Sigmas   :   0.100708                                                                                                       
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.97092E-01                                                                                                   
 Sigmas   :   0.957909E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.39366                                                                                                       
 Sigmas   :   0.331139                                                                                                       
 Shift/esd:      -0.13                                                                                                       
 Wt. Frac.:    0.41941                                                                                                       
 Sigmas   :   0.149497E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.7905                                                                                                       
 Sigmas   :   0.812318                                                                                                       
 Shift/esd:      -0.18                                                                                                       
 Wt. Frac.:    0.36932                                                                                                       
 Sigmas   :   0.160474E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.06

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.87841                                                                                                       
 Sigmas   :   0.162627                                                                                                       
 Shift/esd:       0.13                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.079338  9.079338  9.079338    90.000    90.000    90.000     748.450
 Sigmas   :  0.002566  0.002566  0.002566     0.000     0.000     0.000       0.635
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:31 2012 Page  27

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942008  4.942008  4.942008    90.000    90.000    90.000     120.701
 Sigmas   :  0.000702  0.000702  0.000702     0.000     0.000     0.000       0.051
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745211  4.745211 12.956891    90.000    90.000   120.000     252.663
 Sigmas   :  0.000229  0.000229  0.001148     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589665  3.589665  5.173286    90.000    90.000    90.000      66.661
 Sigmas   :  0.000770  0.000770  0.001975     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.85

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.000E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.834E+01                        6.843E+00                      
 Shift/esd:                                                  -0.84                             0.52                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.006E+02  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.448E+01                        6.113E+00                      
 Shift/esd:                                                  -0.03                            -2.77                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.219E+02 -2.765E+01  0.000E+00  1.081E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.488E+01                        1.009E+00                      
 Shift/esd:                                                   0.05                            -0.16                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:31 2012 Page  28


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.094E+02  7.451E+00  0.000E+00  4.053E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.940E+01                        3.673E+00                      
 Shift/esd:                                                   0.05                            -0.13                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      8.72

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.443362E-01  -5.916511E-01   2.875368E-01  -1.402382E-01   6.644428E-02  -4.561328E-02
 Sigmas   :   4.383794E-03   7.728087E-03   6.826819E-03   6.251174E-03   5.734322E-03   5.253823E-03
 Shift/esd:          -0.06           0.00          -0.01           0.00           0.03           0.03
 Param.   :           7              8              9             10
 Coeff.   :   2.638362E-02  -4.075854E-03   8.753078E-03  -7.059713E-03
 Sigmas   :   4.654109E-03   4.502881E-03   3.760870E-03   2.926442E-03
 Shift/esd:           0.02          -0.01          -0.05          -0.06
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     4.35 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 537:      10.03 Time:    4.35 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:31 2012 Page  29


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3771.3     0.0540 0.0619 0.0656 0.0714 0.0000 0.0000     0   0.375   0.910
 Powder totals     3729  3771.3     0.0540 0.0619 0.0656 0.0714 0.0000 0.0000     0   0.375

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 538 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7713E+03 ( 8.9901E-01)
 Reduced CHI**2 =  1.021     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2782 R(F**2) =  0.0725
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1172E-03      3.93

 The value of the determinant is  5.0586*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.993gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.281
             Sigmas  :                                        0.498
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353663   -0.099
             Sigmas  :                            0.000233    0.056
             Shft/esd:                                0.02     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307821  0.000000  0.250000   -0.009
             Sigmas  :        0.000403                        0.033
             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:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:34 2012 Page  30


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.182
             Sigmas  :                                        0.271
             Shft/esd:                                        -0.11
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.603
             Sigmas  :                                        0.339
             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:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11485                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.917159                                                                                                       
 Sigmas   :   0.100254                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.97189E-01                                                                                                   
 Sigmas   :   0.959110E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.36609                                                                                                       
 Sigmas   :   0.332296                                                                                                       
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.41973                                                                                                       
 Sigmas   :   0.150823E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6868                                                                                                       
 Sigmas   :   0.807662                                                                                                       
 Shift/esd:      -0.13                                                                                                       
 Wt. Frac.:    0.36823                                                                                                       
 Sigmas   :   0.160773E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.03

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.89237                                                                                                       
 Sigmas   :   0.165820                                                                                                       
 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    :  9.078514  9.078514  9.078514    90.000    90.000    90.000     748.246
 Sigmas   :  0.002634  0.002634  0.002634     0.000     0.000     0.000       0.651
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:34 2012 Page  31

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942005  4.942005  4.942005    90.000    90.000    90.000     120.701
 Sigmas   :  0.000701  0.000701  0.000701     0.000     0.000     0.000       0.051
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745207  4.745207 12.956820    90.000    90.000   120.000     252.662
 Sigmas   :  0.000229  0.000229  0.001148     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589637  3.589637  5.173285    90.000    90.000    90.000      66.660
 Sigmas   :  0.000766  0.000766  0.001963     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.20

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.123E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.985E+01                        7.011E+00                      
 Shift/esd:                                                  -0.88                             0.35                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.002E+02  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.421E+01                        6.093E+00                      
 Shift/esd:                                                  -0.01                            -2.78                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.222E+02 -2.765E+01  0.000E+00  1.076E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.487E+01                        1.010E+00                      
 Shift/esd:                                                   0.03                            -0.10                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:34 2012 Page  32


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.103E+02  7.451E+00  0.000E+00  4.037E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.918E+01                        3.662E+00                      
 Shift/esd:                                                   0.03                            -0.09                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      8.61

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.441669E-01  -5.916607E-01   2.875021E-01  -1.402768E-01   6.657489E-02  -4.552213E-02
 Sigmas   :   4.394813E-03   7.723499E-03   6.822432E-03   6.247726E-03   5.735464E-03   5.256723E-03
 Shift/esd:          -0.04           0.00          -0.01          -0.01           0.02           0.02
 Param.   :           7              8              9             10
 Coeff.   :   2.644644E-02  -4.103235E-03   8.601712E-03  -7.189868E-03
 Sigmas   :   4.655712E-03   4.501789E-03   3.759747E-03   2.927656E-03
 Shift/esd:           0.01          -0.01          -0.04          -0.04
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     3.87 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 538:       9.20 Time:    3.87 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:34 2012 Page  33


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3770.4     0.0540 0.0620 0.0657 0.0716 0.0000 0.0000     0   0.376   0.909
 Powder totals     3729  3770.4     0.0540 0.0620 0.0657 0.0716 0.0000 0.0000     0   0.376

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 539 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7704E+03 ( 8.8842E-01)
 Reduced CHI**2 =  1.021     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2782 R(F**2) =  0.0720
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1151E-03      3.94

 The value of the determinant is  5.0488*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.280
             Sigmas  :                                        0.499
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353666   -0.099
             Sigmas  :                            0.000233    0.056
             Shft/esd:                                0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307820  0.000000  0.250000   -0.009
             Sigmas  :        0.000403                        0.033
             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:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:38 2012 Page  34


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.157
             Sigmas  :                                        0.270
             Shft/esd:                                        -0.09
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.564
             Sigmas  :                                        0.338
             Shft/esd:                                        -0.12
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11531                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.914317                                                                                                       
 Sigmas   :   0.999788E-01                                                                                                   
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.97269E-01                                                                                                   
 Sigmas   :   0.960161E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.34911                                                                                                       
 Sigmas   :   0.333444                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.42004                                                                                                       
 Sigmas   :   0.151856E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6141                                                                                                       
 Sigmas   :   0.804737                                                                                                       
 Shift/esd:      -0.09                                                                                                       
 Wt. Frac.:    0.36738                                                                                                       
 Sigmas   :   0.161038E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.90106                                                                                                       
 Sigmas   :   0.168094                                                                                                       
 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    :  9.077971  9.077971  9.077971    90.000    90.000    90.000     748.112
 Sigmas   :  0.002681  0.002681  0.002681     0.000     0.000     0.000       0.663
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:38 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942004  4.942004  4.942004    90.000    90.000    90.000     120.701
 Sigmas   :  0.000701  0.000701  0.000701     0.000     0.000     0.000       0.051
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745204  4.745204 12.956786    90.000    90.000   120.000     252.661
 Sigmas   :  0.000229  0.000229  0.001148     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589615  3.589615  5.173297    90.000    90.000    90.000      66.660
 Sigmas   :  0.000763  0.000763  0.001955     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.50

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.206E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.090E+01                        7.130E+00                      
 Shift/esd:                                                  -0.91                             0.23                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  9.999E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.406E+01                        6.082E+00                      
 Shift/esd:                                                  -0.01                            -2.77                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.223E+02 -2.765E+01  0.000E+00  1.073E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.486E+01                        1.010E+00                      
 Shift/esd:                                                   0.02                            -0.07                      
 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:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:38 2012 Page  36


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.109E+02  7.451E+00  0.000E+00  4.026E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.902E+01                        3.654E+00                      
 Shift/esd:                                                   0.02                            -0.06                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      8.58

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.440632E-01  -5.916706E-01   2.874780E-01  -1.403262E-01   6.666579E-02  -4.547077E-02
 Sigmas   :   4.403509E-03   7.721567E-03   6.820559E-03   6.246063E-03   5.737091E-03   5.259334E-03
 Shift/esd:          -0.02           0.00           0.00          -0.01           0.02           0.01
 Param.   :           7              8              9             10
 Coeff.   :   2.648637E-02  -4.127827E-03   8.489275E-03  -7.281523E-03
 Sigmas   :   4.657270E-03   4.501369E-03   3.759205E-03   2.928776E-03
 Shift/esd:           0.01          -0.01          -0.03          -0.03
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     3.71 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 539:       8.86 Time:    3.71 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:38 2012 Page  37


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3769.9     0.0539 0.0620 0.0657 0.0717 0.0000 0.0000     0   0.376   0.909
 Powder totals     3729  3769.9     0.0539 0.0620 0.0657 0.0717 0.0000 0.0000     0   0.376

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 540 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7699E+03 ( 8.8264E-01)
 Reduced CHI**2 =  1.021     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2782 R(F**2) =  0.0717
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1137E-03      3.94

 The value of the determinant is  5.0466*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.277
             Sigmas  :                                        0.498
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353668   -0.098
             Sigmas  :                            0.000233    0.056
             Shft/esd:                                0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307819  0.000000  0.250000   -0.009
             Sigmas  :        0.000403                        0.033
             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:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:42 2012 Page  38


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.136
             Sigmas  :                                        0.269
             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    6.532
             Sigmas  :                                        0.337
             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:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11561                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.912538                                                                                                       
 Sigmas   :   0.997974E-01                                                                                                   
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.97337E-01                                                                                                   
 Sigmas   :   0.960883E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.33880                                                                                                       
 Sigmas   :   0.334276                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.42034                                                                                                       
 Sigmas   :   0.152559E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.5622                                                                                                       
 Sigmas   :   0.802471                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.36671                                                                                                       
 Sigmas   :   0.161181E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.90638                                                                                                       
 Sigmas   :   0.169585                                                                                                       
 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    :  9.077618  9.077618  9.077618    90.000    90.000    90.000     748.024
 Sigmas   :  0.002714  0.002714  0.002714     0.000     0.000     0.000       0.671
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942004  4.942004  4.942004    90.000    90.000    90.000     120.701
 Sigmas   :  0.000700  0.000700  0.000700     0.000     0.000     0.000       0.051
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745202  4.745202 12.956773    90.000    90.000   120.000     252.660
 Sigmas   :  0.000229  0.000229  0.001148     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589598  3.589598  5.173313    90.000    90.000    90.000      66.659
 Sigmas   :  0.000760  0.000760  0.001948     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.21

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.262E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.162E+01                        7.212E+00                      
 Shift/esd:                                                  -0.93                             0.15                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  9.982E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.394E+01                        6.073E+00                      
 Shift/esd:                                                  -0.01                            -2.77                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.224E+02 -2.765E+01  0.000E+00  1.071E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.485E+01                        1.010E+00                      
 Shift/esd:                                                   0.01                            -0.04                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.113E+02  7.451E+00  0.000E+00  4.017E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.889E+01                        3.648E+00                      
 Shift/esd:                                                   0.01                            -0.05                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      8.57

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.439990E-01  -5.916766E-01   2.874580E-01  -1.403761E-01   6.672868E-02  -4.544307E-02
 Sigmas   :   4.409459E-03   7.720812E-03   6.819480E-03   6.245195E-03   5.738295E-03   5.261229E-03
 Shift/esd:          -0.01           0.00           0.00          -0.01           0.01           0.01
 Param.   :           7              8              9             10
 Coeff.   :   2.651090E-02  -4.149368E-03   8.403926E-03  -7.347054E-03
 Sigmas   :   4.658369E-03   4.501158E-03   3.758791E-03   2.929440E-03
 Shift/esd:           0.01           0.00          -0.02          -0.02
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     3.68 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 540:       8.71 Time:    3.68 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:42 2012 Page  41


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3769.5     0.0539 0.0621 0.0658 0.0718 0.0000 0.0000     0   0.376   0.909
 Powder totals     3729  3769.5     0.0539 0.0621 0.0658 0.0718 0.0000 0.0000     0   0.376

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 541 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7695E+03 ( 8.7885E-01)
 Reduced CHI**2 =  1.020     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2782 R(F**2) =  0.0716
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1128E-03      3.95

 The value of the determinant is  5.0500*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.273
             Sigmas  :                                        0.498
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353670   -0.098
             Sigmas  :                            0.000233    0.056
             Shft/esd:                                0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307819  0.000000  0.250000   -0.009
             Sigmas  :        0.000403                        0.033
             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:  4.021gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.118
             Sigmas  :                                        0.268
             Shft/esd:                                        -0.07
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.507
             Sigmas  :                                        0.337
             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:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11582                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.911439                                                                                                       
 Sigmas   :   0.996727E-01                                                                                                   
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.97395E-01                                                                                                   
 Sigmas   :   0.961352E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.33260                                                                                                       
 Sigmas   :   0.334858                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.42061                                                                                                       
 Sigmas   :   0.153029E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.5245                                                                                                       
 Sigmas   :   0.800662                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.36617                                                                                                       
 Sigmas   :   0.161244E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.90960                                                                                                       
 Sigmas   :   0.170538                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.077389  9.077389  9.077389    90.000    90.000    90.000     747.968
 Sigmas   :  0.002737  0.002737  0.002737     0.000     0.000     0.000       0.676
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942004  4.942004  4.942004    90.000    90.000    90.000     120.701
 Sigmas   :  0.000700  0.000700  0.000700     0.000     0.000     0.000       0.051
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745201  4.745201 12.956767    90.000    90.000   120.000     252.660
 Sigmas   :  0.000229  0.000229  0.001148     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589585  3.589585  5.173329    90.000    90.000    90.000      66.659
 Sigmas   :  0.000758  0.000758  0.001943     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.09

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.298E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.210E+01                        7.266E+00                      
 Shift/esd:                                                  -0.94                             0.10                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  9.970E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.386E+01                        6.066E+00                      
 Shift/esd:                                                   0.00                            -2.77                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.225E+02 -2.765E+01  0.000E+00  1.070E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.485E+01                        1.010E+00                      
 Shift/esd:                                                   0.01                            -0.03                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:46 2012 Page  44


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.117E+02  7.451E+00  0.000E+00  4.011E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.880E+01                        3.644E+00                      
 Shift/esd:                                                   0.01                            -0.03                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      8.58

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.439582E-01  -5.916783E-01   2.874401E-01  -1.404218E-01   6.677257E-02  -4.542884E-02
 Sigmas   :   4.413535E-03   7.720355E-03   6.818838E-03   6.244502E-03   5.739015E-03   5.262352E-03
 Shift/esd:          -0.01           0.00           0.00          -0.01           0.01           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.652554E-02  -4.167787E-03   8.338031E-03  -7.394916E-03
 Sigmas   :   4.658975E-03   4.500967E-03   3.758481E-03   2.929829E-03
 Shift/esd:           0.00           0.00          -0.02          -0.02
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     3.67 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 541:       8.65 Time:    3.68 sec
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:46 2012 Page  45


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3769.3     0.0539 0.0621 0.0658 0.0718 0.0000 0.0000     0   0.376   0.909
 Powder totals     3729  3769.3     0.0539 0.0621 0.0658 0.0718 0.0000 0.0000     0   0.376

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 542 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7693E+03 ( 8.7584E-01)
 Reduced CHI**2 =  1.020     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2782 R(F**2) =  0.0716
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1122E-03      3.95

 The value of the determinant is  5.0554*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.270
             Sigmas  :                                        0.498
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353671   -0.097
             Sigmas  :                            0.000233    0.056
             Shft/esd:                                0.00     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307818  0.000000  0.250000   -0.009
             Sigmas  :        0.000403                        0.033
             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:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:49 2012 Page  46


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.104
             Sigmas  :                                        0.267
             Shft/esd:                                        -0.05
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.486
             Sigmas  :                                        0.336
             Shft/esd:                                        -0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11596                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.910777                                                                                                       
 Sigmas   :   0.995896E-01                                                                                                   
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.97443E-01                                                                                                   
 Sigmas   :   0.961676E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.32905                                                                                                       
 Sigmas   :   0.335278                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.42085                                                                                                       
 Sigmas   :   0.153346E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.4970                                                                                                       
 Sigmas   :   0.799143                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.36575                                                                                                       
 Sigmas   :   0.161244E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.91145                                                                                                       
 Sigmas   :   0.171156                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.077241  9.077241  9.077241    90.000    90.000    90.000     747.931
 Sigmas   :  0.002751  0.002751  0.002751     0.000     0.000     0.000       0.680
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:49 2012 Page  47

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942004  4.942004  4.942004    90.000    90.000    90.000     120.701
 Sigmas   :  0.000699  0.000699  0.000699     0.000     0.000     0.000       0.051
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745200  4.745200 12.956763    90.000    90.000   120.000     252.660
 Sigmas   :  0.000229  0.000229  0.001148     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589575  3.589575  5.173343    90.000    90.000    90.000      66.659
 Sigmas   :  0.000757  0.000757  0.001940     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.04

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.321E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.242E+01                        7.302E+00                      
 Shift/esd:                                                  -0.95                             0.06                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  9.962E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.379E+01                        6.060E+00                      
 Shift/esd:                                                   0.00                            -2.77                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.225E+02 -2.765E+01  0.000E+00  1.069E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.484E+01                        1.010E+00                      
 Shift/esd:                                                   0.01                            -0.02                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 24 00:41:49 2012 Page  48


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.119E+02  7.451E+00  0.000E+00  4.006E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.872E+01                        3.640E+00                      
 Shift/esd:                                                   0.01                            -0.03                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      8.58

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.439327E-01  -5.916762E-01   2.874238E-01  -1.404613E-01   6.680337E-02  -4.542252E-02
 Sigmas   :   4.416064E-03   7.720088E-03   6.818446E-03   6.244075E-03   5.739608E-03   5.263216E-03
 Shift/esd:          -0.01           0.00           0.00          -0.01           0.01           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.653390E-02  -4.182858E-03   8.287513E-03  -7.429622E-03
 Sigmas   :   4.659446E-03   4.500831E-03   3.758149E-03   2.929932E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     3.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 542:       8.62 Time:    3.70 sec
1Sodalite                                                                    Version        Oct 29 20:57:21 2012 Page   1


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

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

 The last history record is :
     HSTRY217 GENLES  Win32  Oct 24 00:41:46 2012 Sdsq= 0.377E+04 S/E=  8.62     
 Data for bank  1 read from file PRL77446_77447_77448-0.GSS
 The powder pattern has  3830 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  3 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   16.2870   17.3140   20.0000 1000.0000
 Incident spectrum type  0 can be used in the region    1.000 msec to   20.000 msec
 The minimum possible weighted residual for this histogram is   0.0537
 Histogram no.  1 on file SOD_40TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.077241  9.077241  9.077241  angles =    90.000    90.000    90.000
  volume =     747.931
 Lattice parameters for phase 2 are:
  a,b,c  =  4.942004  4.942004  4.942004  angles =    90.000    90.000    90.000
  volume =     120.701
 Lattice parameters for phase 3 are:
  a,b,c  =  4.745200  4.745200 12.956763  angles =    90.000    90.000   120.000
  volume =     252.660
 Lattice parameters for phase 4 are:
  a,b,c  =  3.589575  3.589575  5.173343  angles =    90.000    90.000    90.000
  volume =      66.659
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02  -0.115958E+01   0.000000E+00   0.732096E+02
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.996154E+02   0.745081E+01   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.422539E+03  -0.276470E+02   0.000000E+00   0.106872E+02
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 4 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.111917E+03   0.745081E+01   0.000000E+00   0.400625E+02
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Minimum d-spacing used to generate reflections   0.3035 for phase 1
 Minimum d-spacing used to generate reflections   0.4077 for phase 2
 Minimum d-spacing used to generate reflections   0.3787 for phase 3
 Minimum d-spacing used to generate reflections   0.3419 for phase 4
 Minimum d-spacing used to generate reflections   0.7412 for phase 1
 Minimum d-spacing used to generate reflections   0.9701 for phase 2
 Minimum d-spacing used to generate reflections   0.9095 for phase 3
 Minimum d-spacing used to generate reflections   0.8299 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  7890
 Number of reflections generated for phase 1 is  2524
 Number of reflections generated for phase 2 is    71
 Number of reflections generated for phase 3 is   552
 Number of reflections generated for phase 4 is   501
 Total number of reflections generated for all phases is  3648
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.44 sec. to locate reflection limits.
 Some peaks are more than 500 profile points wide - 
 check your profile coefficients for histogram  1
 CPU time =   0.03 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is 2292
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Oct 29 20:57:25 2012 Page   1


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

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

 The experiment file is: SOD_40TNS_FL.EXP
 The last history record is :
     HSTRY218 POWPREF Win32  Oct 29 20:57:21 2012                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:25 2012 Page   2


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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:25 2012 Page   3


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 3.3   1

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3537   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3078   4 0.0000   0 0.2500   0 0.0   5

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:25 2012 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 3.1   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.5   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.077241   9.077241   9.077241   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.21365E-02   8   1.21365E-02   9   1.21365E-02   A  -2.95352E-10   0  -2.95352E-10   0  -2.95352E-10   0
 Constr. :          1.000  1          1.000  1          1.000  1          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.942004   4.942004   4.942004   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   4.09443E-02   B   4.09443E-02   C   4.09443E-02   D  -9.96418E-10   0  -9.96418E-10   0  -9.96418E-10   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.745200   4.745200  12.956763   90.0000   90.0000  120.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   5.92147E-02   E   5.92147E-02   F   5.95672E-03  10   5.92147E-02  11  -7.91638E-10   0  -7.91638E-10   0
 Constr. :          1.000  3          1.000  3          1.000  4          1.000  3          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.589575   3.589575   5.173343   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   7.76093E-02  12   7.76093E-02  13   3.73643E-02  14  -1.88869E-09   0  -1.31049E-09   0  -1.31049E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:   0.91078      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.9114      18
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

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

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

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

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

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


 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01  19-1.160E+00   0 0.000E+00   0 7.321E+01  1D
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      0.000  0      0.000  0      1.000 15
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 9.962E+01  1A 7.451E+00   0 0.000E+00   0 0.000E+00  1E
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 12      0.000  0      0.000  0      1.000 16
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.225E+02  1B-2.765E+01   0 0.000E+00   0 1.069E+01  1F
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 13      0.000  0      0.000  0      1.000 17
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.119E+02  1C 7.451E+00   0 0.000E+00   0 4.006E+01  20
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 14      0.000  0      0.000  0      1.000 18
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.84393E+00  21-0.59168E+00  22 0.28742E+00  23-0.14046E+00  24 0.66803E-01  25-0.45423E-01  26
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.26534E-01  27-0.41829E-02  28 0.82875E-02  29-0.74296E-02  2A

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

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3763.4     0.0539 0.0620 0.0657 0.0717 0.0000 0.0000     0   0.376   0.835
 Powder totals     3729  3763.4     0.0539 0.0620 0.0657 0.0717 0.0000 0.0000     0   0.376

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 543 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7634E+03 ( 8.0686E-01)
 Reduced CHI**2 =  1.019     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0708
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1125E-03      3.95

 The value of the determinant is  5.6712*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.278
             Sigmas  :                                        0.497
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353658   -0.097
             Sigmas  :                            0.000233    0.056
             Shft/esd:                               -0.06     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307819  0.000000  0.250000   -0.009
             Sigmas  :        0.000402                        0.033
             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:  4.021gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.088
             Sigmas  :                                        0.266
             Shft/esd:                                        -0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.449
             Sigmas  :                                        0.335
             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:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11584                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.983202                                                                                                       
 Sigmas   :   0.973644E-01                                                                                                   
 Shift/esd:       0.74                                                                                                       
 Wt. Frac.:    0.10508                                                                                                       
 Sigmas   :   0.931229E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.30758                                                                                                       
 Sigmas   :   0.334504                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.41870                                                                                                       
 Sigmas   :   0.153394E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.3407                                                                                                       
 Sigmas   :   0.795855                                                                                                       
 Shift/esd:      -0.20                                                                                                       
 Wt. Frac.:    0.36038                                                                                                       
 Sigmas   :   0.161763E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.60

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.92303                                                                                                       
 Sigmas   :   0.171011                                                                                                       
 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    :  9.077116  9.077116  9.077116    90.000    90.000    90.000     747.900
 Sigmas   :  0.002758  0.002758  0.002758     0.000     0.000     0.000       0.682
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941959  4.941959  4.941959    90.000    90.000    90.000     120.697
 Sigmas   :  0.000698  0.000698  0.000698     0.000     0.000     0.000       0.051
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745198  4.745198 12.956778    90.000    90.000   120.000     252.660
 Sigmas   :  0.000229  0.000229  0.001147     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589589  3.589589  5.173412    90.000    90.000    90.000      66.660
 Sigmas   :  0.000755  0.000755  0.001934     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.08

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.368E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.257E+01                        7.312E+00                      
 Shift/esd:                                                  -1.01                             0.13                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  6.894E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.095E+01                        5.714E+00                      
 Shift/esd:                                                  -1.20                            -1.64                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.223E+02 -2.765E+01  0.000E+00  1.070E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.477E+01                        1.004E+00                      
 Shift/esd:                                                  -0.03                             0.03                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.173E+02  7.451E+00  0.000E+00  3.957E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.849E+01                        3.618E+00                      
 Shift/esd:                                                   0.19                            -0.27                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.79

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.433189E-01  -5.916635E-01   2.880786E-01  -1.402163E-01   6.693999E-02  -4.552078E-02
 Sigmas   :   4.425908E-03   7.709521E-03   6.818668E-03   6.239594E-03   5.735214E-03   5.259460E-03
 Shift/esd:          -0.14           0.00           0.10           0.04           0.02          -0.02
 Param.   :           7              8              9             10
 Coeff.   :   2.683871E-02  -3.739801E-03   8.513847E-03  -7.590934E-03
 Sigmas   :   4.655194E-03   4.503820E-03   3.758227E-03   2.918740E-03
 Shift/esd:           0.07           0.10           0.06          -0.06
 Background coef. sum(shift/error)**2 :      0.05

 CPU times for matrix build     5.38 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 543:       6.04 Time:    5.38 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3691.3     0.0534 0.0615 0.0640 0.0706 0.0000 0.0000     0   0.382   0.835
 Powder totals     3729  3691.3     0.0534 0.0615 0.0640 0.0706 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 544 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6913E+03 (-3.1372E-02)
 Reduced CHI**2 = 0.9993     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0710
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1116E-03      3.95

 The value of the determinant is  6.5515*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.263
             Sigmas  :                                        0.439
             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: 11.403gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353652   -0.096
             Sigmas  :                            0.000231    0.056
             Shft/esd:                               -0.03     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307820  0.000000  0.250000   -0.009
             Sigmas  :        0.000399                        0.033
             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:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:36 2012 Page  14


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.070
             Sigmas  :                                        0.264
             Shft/esd:                                        -0.07
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.422
             Sigmas  :                                        0.332
             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:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11603                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.971640                                                                                                       
 Sigmas   :   0.951727E-01                                                                                                   
 Shift/esd:      -0.12                                                                                                       
 Wt. Frac.:    0.10402                                                                                                       
 Sigmas   :   0.912894E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.30886                                                                                                       
 Sigmas   :   0.330132                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41951                                                                                                       
 Sigmas   :   0.151434E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.3230                                                                                                       
 Sigmas   :   0.778377                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.36043                                                                                                       
 Sigmas   :   0.158467E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.92251                                                                                                       
 Sigmas   :   0.170133                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.077012  9.077012  9.077012    90.000    90.000    90.000     747.874
 Sigmas   :  0.002743  0.002743  0.002743     0.000     0.000     0.000       0.678
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941986  4.941986  4.941986    90.000    90.000    90.000     120.699
 Sigmas   :  0.000580  0.000580  0.000580     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745197  4.745197 12.956786    90.000    90.000   120.000     252.660
 Sigmas   :  0.000226  0.000226  0.001136     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589585  3.589585  5.173459    90.000    90.000    90.000      66.661
 Sigmas   :  0.000749  0.000749  0.001919     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.05

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.393E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.224E+01                        7.269E+00                      
 Shift/esd:                                                  -1.03                             0.07                      
 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 coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.106E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.564E+01                        4.411E+00                      
 Shift/esd:                                                   0.12                            -2.25                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.222E+02 -2.765E+01  0.000E+00  1.071E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.463E+01                        9.945E-01                      
 Shift/esd:                                                  -0.02                             0.02                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:36 2012 Page  16


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.200E+02  7.451E+00  0.000E+00  3.933E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.839E+01                        3.594E+00                      
 Shift/esd:                                                   0.09                            -0.14                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      6.15

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.433126E-01  -5.916182E-01   2.880245E-01  -1.403258E-01   6.698108E-02  -4.551628E-02
 Sigmas   :   4.386964E-03   7.635016E-03   6.752238E-03   6.177988E-03   5.680960E-03   5.209763E-03
 Shift/esd:           0.00           0.01          -0.01          -0.02           0.01           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.682431E-02  -3.795050E-03   8.432709E-03  -7.605922E-03
 Sigmas   :   4.611193E-03   4.458376E-03   3.719806E-03   2.891053E-03
 Shift/esd:           0.00          -0.01          -0.02          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.43 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 544:       6.26 Time:    5.43 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:36 2012 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3697.6     0.0534 0.0616 0.0642 0.0708 0.0000 0.0000     0   0.382   0.835
 Powder totals     3729  3697.6     0.0534 0.0616 0.0642 0.0708 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 545 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6976E+03 ( 4.1603E-02)
 Reduced CHI**2 =  1.001     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0710
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1111E-03      3.95

 The value of the determinant is  6.4669*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.253
             Sigmas  :                                        0.445
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353649   -0.096
             Sigmas  :                            0.000231    0.056
             Shft/esd:                               -0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307820  0.000000  0.250000   -0.009
             Sigmas  :        0.000399                        0.033
             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:  4.021gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.054
             Sigmas  :                                        0.263
             Shft/esd:                                        -0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.400
             Sigmas  :                                        0.332
             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:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11613                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.971200                                                                                                       
 Sigmas   :   0.950966E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10406                                                                                                       
 Sigmas   :   0.912907E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.30783                                                                                                       
 Sigmas   :   0.331273                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.41979                                                                                                       
 Sigmas   :   0.152016E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.3000                                                                                                       
 Sigmas   :   0.778848                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.36001                                                                                                       
 Sigmas   :   0.158805E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.92309                                                                                                       
 Sigmas   :   0.170673                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.076938  9.076938  9.076938    90.000    90.000    90.000     747.856
 Sigmas   :  0.002759  0.002759  0.002759     0.000     0.000     0.000       0.682
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941993  4.941993  4.941993    90.000    90.000    90.000     120.700
 Sigmas   :  0.000591  0.000591  0.000591     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745196  4.745196 12.956793    90.000    90.000   120.000     252.660
 Sigmas   :  0.000227  0.000227  0.001137     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589581  3.589581  5.173489    90.000    90.000    90.000      66.661
 Sigmas   :  0.000747  0.000747  0.001913     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.01

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.407E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.257E+01                        7.306E+00                      
 Shift/esd:                                                  -1.04                             0.04                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.145E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.680E+01                        4.520E+00                      
 Shift/esd:                                                   0.02                            -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 coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.221E+02 -2.765E+01  0.000E+00  1.072E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.464E+01                        9.953E-01                      
 Shift/esd:                                                  -0.01                             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:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:41 2012 Page  20


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.213E+02  7.451E+00  0.000E+00  3.920E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.847E+01                        3.594E+00                      
 Shift/esd:                                                   0.04                            -0.07                      
 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 :      5.98

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.432983E-01  -5.916086E-01   2.880045E-01  -1.403747E-01   6.700526E-02  -4.552009E-02
 Sigmas   :   4.392829E-03   7.642006E-03   6.758148E-03   6.182967E-03   5.686246E-03   5.214845E-03
 Shift/esd:           0.00           0.00           0.00          -0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.682396E-02  -3.814605E-03   8.383240E-03  -7.632855E-03
 Sigmas   :   4.615486E-03   4.462271E-03   3.722777E-03   2.893741E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.37 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 545:       6.03 Time:    5.37 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3697.7     0.0534 0.0616 0.0642 0.0708 0.0000 0.0000     0   0.382   0.835
 Powder totals     3729  3697.7     0.0534 0.0616 0.0642 0.0708 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 546 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6977E+03 ( 4.3248E-02)
 Reduced CHI**2 =  1.001     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0710
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1107E-03      3.96

 The value of the determinant is  6.4541*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.247
             Sigmas  :                                        0.444
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353648   -0.095
             Sigmas  :                            0.000231    0.056
             Shft/esd:                                0.00     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307821  0.000000  0.250000   -0.009
             Sigmas  :        0.000399                        0.033
             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:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:46 2012 Page  22


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.042
             Sigmas  :                                        0.262
             Shft/esd:                                        -0.05
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.382
             Sigmas  :                                        0.331
             Shft/esd:                                        -0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11621                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.970863                                                                                                       
 Sigmas   :   0.951089E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10410                                                                                                       
 Sigmas   :   0.913611E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.30723                                                                                                       
 Sigmas   :   0.331664                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42003                                                                                                       
 Sigmas   :   0.152236E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.2813                                                                                                       
 Sigmas   :   0.777836                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.35966                                                                                                       
 Sigmas   :   0.158793E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.92343                                                                                                       
 Sigmas   :   0.170951                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.076887  9.076887  9.076887    90.000    90.000    90.000     747.844
 Sigmas   :  0.002765  0.002765  0.002765     0.000     0.000     0.000       0.684
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941995  4.941995  4.941995    90.000    90.000    90.000     120.700
 Sigmas   :  0.000592  0.000592  0.000592     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745196  4.745196 12.956796    90.000    90.000   120.000     252.660
 Sigmas   :  0.000227  0.000227  0.001137     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589576  3.589576  5.173509    90.000    90.000    90.000      66.661
 Sigmas   :  0.000746  0.000746  0.001909     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.01

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.416E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.271E+01                        7.323E+00                      
 Shift/esd:                                                  -1.04                             0.02                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.151E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.691E+01                        4.527E+00                      
 Shift/esd:                                                   0.00                            -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 coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.221E+02 -2.765E+01  0.000E+00  1.072E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.464E+01                        9.954E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.219E+02  7.451E+00  0.000E+00  3.912E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.846E+01                        3.592E+00                      
 Shift/esd:                                                   0.02                            -0.04                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      5.96

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.432883E-01  -5.916009E-01   2.879874E-01  -1.404153E-01   6.702468E-02  -4.552412E-02
 Sigmas   :   4.394100E-03   7.642363E-03   6.758362E-03   6.182943E-03   5.686784E-03   5.215484E-03
 Shift/esd:           0.00           0.00           0.00          -0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.682445E-02  -3.829646E-03   8.343098E-03  -7.655717E-03
 Sigmas   :   4.615874E-03   4.462367E-03   3.722610E-03   2.893842E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.38 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 546:       5.98 Time:    5.38 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:46 2012 Page  25


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3697.7     0.0534 0.0616 0.0642 0.0709 0.0000 0.0000     0   0.382   0.835
 Powder totals     3729  3697.7     0.0534 0.0616 0.0642 0.0709 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 547 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6977E+03 ( 4.2518E-02)
 Reduced CHI**2 =  1.001     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0710
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1105E-03      3.96

 The value of the determinant is  6.4565*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.243
             Sigmas  :                                        0.443
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353648   -0.095
             Sigmas  :                            0.000231    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307821  0.000000  0.250000   -0.009
             Sigmas  :        0.000399                        0.033
             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:  4.021gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.031
             Sigmas  :                                        0.261
             Shft/esd:                                        -0.04
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.367
             Sigmas  :                                        0.331
             Shft/esd:                                        -0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11627                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.970637                                                                                                       
 Sigmas   :   0.950937E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10413                                                                                                       
 Sigmas   :   0.913903E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.30702                                                                                                       
 Sigmas   :   0.331948                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42023                                                                                                       
 Sigmas   :   0.152392E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.2665                                                                                                       
 Sigmas   :   0.776934                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.35937                                                                                                       
 Sigmas   :   0.158762E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.92356                                                                                                       
 Sigmas   :   0.171142                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.076855  9.076855  9.076855    90.000    90.000    90.000     747.836
 Sigmas   :  0.002769  0.002769  0.002769     0.000     0.000     0.000       0.684
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941996  4.941996  4.941996    90.000    90.000    90.000     120.700
 Sigmas   :  0.000592  0.000592  0.000592     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745196  4.745196 12.956799    90.000    90.000   120.000     252.660
 Sigmas   :  0.000227  0.000227  0.001137     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589572  3.589572  5.173523    90.000    90.000    90.000      66.661
 Sigmas   :  0.000744  0.000744  0.001906     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.420E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.280E+01                        7.334E+00                      
 Shift/esd:                                                  -1.04                             0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.152E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.692E+01                        4.527E+00                      
 Shift/esd:                                                   0.00                            -2.20                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.221E+02 -2.765E+01  0.000E+00  1.072E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.464E+01                        9.955E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:52 2012 Page  28


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.223E+02  7.451E+00  0.000E+00  3.907E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.844E+01                        3.590E+00                      
 Shift/esd:                                                   0.01                            -0.03                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      5.95

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.432806E-01  -5.915931E-01   2.879726E-01  -1.404485E-01   6.703938E-02  -4.552785E-02
 Sigmas   :   4.395033E-03   7.642548E-03   6.758240E-03   6.182709E-03   5.686984E-03   5.215770E-03
 Shift/esd:           0.00           0.00           0.00          -0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.682459E-02  -3.841349E-03   8.310773E-03  -7.673848E-03
 Sigmas   :   4.616005E-03   4.462285E-03   3.722369E-03   2.893829E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.40 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 547:       5.97 Time:    5.40 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:52 2012 Page  29


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3697.6     0.0534 0.0616 0.0643 0.0709 0.0000 0.0000     0   0.382   0.835
 Powder totals     3729  3697.6     0.0534 0.0616 0.0643 0.0709 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 548 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6976E+03 ( 4.1461E-02)
 Reduced CHI**2 =  1.001     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0709
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1103E-03      3.96

 The value of the determinant is  6.4640*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.239
             Sigmas  :                                        0.443
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353648   -0.095
             Sigmas  :                            0.000231    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307821  0.000000  0.250000   -0.009
             Sigmas  :        0.000399                        0.033
             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:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:57 2012 Page  30


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.022
             Sigmas  :                                        0.261
             Shft/esd:                                        -0.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.355
             Sigmas  :                                        0.331
             Shft/esd:                                        -0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11632                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.970490                                                                                                       
 Sigmas   :   0.950718E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10415                                                                                                       
 Sigmas   :   0.914044E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.30689                                                                                                       
 Sigmas   :   0.332093                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42039                                                                                                       
 Sigmas   :   0.152479E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.2543                                                                                                       
 Sigmas   :   0.776075                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.35913                                                                                                       
 Sigmas   :   0.158711E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.92365                                                                                                       
 Sigmas   :   0.171236                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.076834  9.076834  9.076834    90.000    90.000    90.000     747.831
 Sigmas   :  0.002771  0.002771  0.002771     0.000     0.000     0.000       0.685
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941997  4.941997  4.941997    90.000    90.000    90.000     120.700
 Sigmas   :  0.000592  0.000592  0.000592     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745195  4.745196 12.956800    90.000    90.000   120.000     252.660
 Sigmas   :  0.000227  0.000227  0.001137     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589568  3.589568  5.173535    90.000    90.000    90.000      66.661
 Sigmas   :  0.000744  0.000744  0.001904     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.422E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.284E+01                        7.340E+00                      
 Shift/esd:                                                  -1.04                             0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.150E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.690E+01                        4.526E+00                      
 Shift/esd:                                                   0.00                            -2.20                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.221E+02 -2.765E+01  0.000E+00  1.072E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.464E+01                        9.955E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:57 2012 Page  32


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.225E+02  7.451E+00  0.000E+00  3.904E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.840E+01                        3.588E+00                      
 Shift/esd:                                                   0.01                            -0.02                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      5.94

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.432747E-01  -5.915872E-01   2.879602E-01  -1.404759E-01   6.705137E-02  -4.553118E-02
 Sigmas   :   4.395434E-03   7.642486E-03   6.758137E-03   6.182477E-03   5.687081E-03   5.215909E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.682484E-02  -3.850903E-03   8.284184E-03  -7.689058E-03
 Sigmas   :   4.616057E-03   4.462187E-03   3.722140E-03   2.893721E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.40 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 548:       5.96 Time:    5.40 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:57:57 2012 Page  33


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3697.5     0.0534 0.0617 0.0643 0.0709 0.0000 0.0000     0   0.382   0.835
 Powder totals     3729  3697.5     0.0534 0.0617 0.0643 0.0709 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 549 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6975E+03 ( 4.0214E-02)
 Reduced CHI**2 =  1.001     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0709
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1103E-03      3.96

 The value of the determinant is  6.4753*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.237
             Sigmas  :                                        0.443
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353648   -0.095
             Sigmas  :                            0.000231    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307820  0.000000  0.250000   -0.009
             Sigmas  :        0.000399                        0.033
             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:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:03 2012 Page  34


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.015
             Sigmas  :                                        0.261
             Shft/esd:                                        -0.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.345
             Sigmas  :                                        0.330
             Shft/esd:                                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11635                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.970421                                                                                                       
 Sigmas   :   0.950445E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10418                                                                                                       
 Sigmas   :   0.914019E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.30712                                                                                                       
 Sigmas   :   0.332097                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42053                                                                                                       
 Sigmas   :   0.152487E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.2450                                                                                                       
 Sigmas   :   0.775173                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.35894                                                                                                       
 Sigmas   :   0.158620E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.92356                                                                                                       
 Sigmas   :   0.171249                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.076821  9.076821  9.076821    90.000    90.000    90.000     747.827
 Sigmas   :  0.002772  0.002772  0.002772     0.000     0.000     0.000       0.685
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:03 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941997  4.941997  4.941997    90.000    90.000    90.000     120.700
 Sigmas   :  0.000592  0.000592  0.000592     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745195  4.745195 12.956800    90.000    90.000   120.000     252.660
 Sigmas   :  0.000227  0.000227  0.001137     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589565  3.589565  5.173543    90.000    90.000    90.000      66.661
 Sigmas   :  0.000743  0.000743  0.001902     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.423E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.286E+01                        7.341E+00                      
 Shift/esd:                                                  -1.04                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.149E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.689E+01                        4.525E+00                      
 Shift/esd:                                                   0.00                            -2.20                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.221E+02 -2.765E+01  0.000E+00  1.072E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.464E+01                        9.954E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:03 2012 Page  36


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.226E+02  7.451E+00  0.000E+00  3.902E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.838E+01                        3.587E+00                      
 Shift/esd:                                                   0.00                            -0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      5.94

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.432705E-01  -5.915800E-01   2.879494E-01  -1.404983E-01   6.705994E-02  -4.553445E-02
 Sigmas   :   4.395634E-03   7.642549E-03   6.757929E-03   6.182187E-03   5.686953E-03   5.215776E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.682426E-02  -3.858585E-03   8.263182E-03  -7.700326E-03
 Sigmas   :   4.615911E-03   4.462042E-03   3.721946E-03   2.893582E-03
 Shift/esd:           0.00           0.00          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.38 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 549:       5.95 Time:    5.40 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:03 2012 Page  37


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3697.4     0.0534 0.0617 0.0643 0.0709 0.0000 0.0000     0   0.382   0.835
 Powder totals     3729  3697.4     0.0534 0.0617 0.0643 0.0709 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 550 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6974E+03 ( 3.9385E-02)
 Reduced CHI**2 =  1.001     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0709
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1102E-03      3.96

 The value of the determinant is  6.4815*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.235
             Sigmas  :                                        0.442
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353648   -0.094
             Sigmas  :                            0.000231    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307820  0.000000  0.250000   -0.009
             Sigmas  :        0.000399                        0.033
             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:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:08 2012 Page  38


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.009
             Sigmas  :                                        0.260
             Shft/esd:                                        -0.02
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.336
             Sigmas  :                                        0.330
             Shft/esd:                                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11638                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.970370                                                                                                       
 Sigmas   :   0.950355E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10419                                                                                                       
 Sigmas   :   0.914131E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.30728                                                                                                       
 Sigmas   :   0.332200                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42065                                                                                                       
 Sigmas   :   0.152542E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.2373                                                                                                       
 Sigmas   :   0.774593                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.35878                                                                                                       
 Sigmas   :   0.158579E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.92350                                                                                                       
 Sigmas   :   0.171289                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.076815  9.076815  9.076815    90.000    90.000    90.000     747.826
 Sigmas   :  0.002773  0.002773  0.002773     0.000     0.000     0.000       0.685
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941998  4.941998  4.941998    90.000    90.000    90.000     120.700
 Sigmas   :  0.000591  0.000591  0.000591     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745196  4.745196 12.956801    90.000    90.000   120.000     252.660
 Sigmas   :  0.000227  0.000227  0.001137     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589562  3.589562  5.173551    90.000    90.000    90.000      66.661
 Sigmas   :  0.000742  0.000742  0.001901     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.423E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.288E+01                        7.343E+00                      
 Shift/esd:                                                  -1.04                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.148E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.688E+01                        4.524E+00                      
 Shift/esd:                                                   0.00                            -2.20                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.221E+02 -2.765E+01  0.000E+00  1.072E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.464E+01                        9.954E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:08 2012 Page  40


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.227E+02  7.451E+00  0.000E+00  3.900E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.835E+01                        3.585E+00                      
 Shift/esd:                                                   0.00                            -0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      5.94

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.432672E-01  -5.915750E-01   2.879407E-01  -1.405168E-01   6.706706E-02  -4.553727E-02
 Sigmas   :   4.395907E-03   7.642437E-03   6.757844E-03   6.182059E-03   5.686911E-03   5.215842E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.682398E-02  -3.864873E-03   8.245785E-03  -7.709844E-03
 Sigmas   :   4.615889E-03   4.461978E-03   3.721790E-03   2.893466E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.35 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 550:       5.94 Time:    5.35 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:08 2012 Page  41


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3697.3     0.0534 0.0617 0.0643 0.0709 0.0000 0.0000     0   0.382   0.835
 Powder totals     3729  3697.3     0.0534 0.0617 0.0643 0.0709 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 551 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6973E+03 ( 3.8768E-02)
 Reduced CHI**2 =  1.001     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0709
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1102E-03      3.96

 The value of the determinant is  6.4898*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.233
             Sigmas  :                                        0.442
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353648   -0.094
             Sigmas  :                            0.000231    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307820  0.000000  0.250000   -0.009
             Sigmas  :        0.000399                        0.033
             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:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:13 2012 Page  42


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.004
             Sigmas  :                                        0.260
             Shft/esd:                                        -0.02
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.329
             Sigmas  :                                        0.330
             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:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11640                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.970341                                                                                                       
 Sigmas   :   0.950197E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10421                                                                                                       
 Sigmas   :   0.914130E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.30749                                                                                                       
 Sigmas   :   0.332197                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42074                                                                                                       
 Sigmas   :   0.152544E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.2311                                                                                                       
 Sigmas   :   0.773997                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.35865                                                                                                       
 Sigmas   :   0.158519E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.92340                                                                                                       
 Sigmas   :   0.171279                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.076811  9.076811  9.076811    90.000    90.000    90.000     747.825
 Sigmas   :  0.002773  0.002773  0.002773     0.000     0.000     0.000       0.685
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941998  4.941998  4.941998    90.000    90.000    90.000     120.700
 Sigmas   :  0.000591  0.000591  0.000591     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745196  4.745196 12.956802    90.000    90.000   120.000     252.660
 Sigmas   :  0.000227  0.000227  0.001137     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589560  3.589560  5.173555    90.000    90.000    90.000      66.661
 Sigmas   :  0.000742  0.000742  0.001899     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.423E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.288E+01                        7.343E+00                      
 Shift/esd:                                                  -1.04                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.147E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.687E+01                        4.523E+00                      
 Shift/esd:                                                   0.00                            -2.20                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.221E+02 -2.765E+01  0.000E+00  1.072E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.464E+01                        9.954E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:13 2012 Page  44


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.228E+02  7.451E+00  0.000E+00  3.899E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.833E+01                        3.584E+00                      
 Shift/esd:                                                   0.00                            -0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      5.93

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.432656E-01  -5.915716E-01   2.879338E-01  -1.405327E-01   6.707297E-02  -4.554015E-02
 Sigmas   :   4.395830E-03   7.642436E-03   6.757783E-03   6.181938E-03   5.686939E-03   5.215832E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.682365E-02  -3.870033E-03   8.231570E-03  -7.717574E-03
 Sigmas   :   4.615860E-03   4.461912E-03   3.721668E-03   2.893363E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.40 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 551:       5.94 Time:    5.40 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:13 2012 Page  45


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3697.3     0.0534 0.0617 0.0643 0.0709 0.0000 0.0000     0   0.382   0.835
 Powder totals     3729  3697.3     0.0534 0.0617 0.0643 0.0709 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 552 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6973E+03 ( 3.8135E-02)
 Reduced CHI**2 =  1.001     for   35 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 3300 R(F**2) =  0.0709
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1102E-03      3.96

 The value of the determinant is  6.4974*10.0**(   -15)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.232
             Sigmas  :                                        0.442
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353649   -0.094
             Sigmas  :                            0.000231    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307820  0.000000  0.250000   -0.009
             Sigmas  :        0.000399                        0.033
             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:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:19 2012 Page  46


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.000
             Sigmas  :                                        0.260
             Shft/esd:                                        -0.02
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.324
             Sigmas  :                                        0.330
             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:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11642                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.970316                                                                                                       
 Sigmas   :   0.950048E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10422                                                                                                       
 Sigmas   :   0.914118E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.30762                                                                                                       
 Sigmas   :   0.332168                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42082                                                                                                       
 Sigmas   :   0.152534E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.2259                                                                                                       
 Sigmas   :   0.773450                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.35854                                                                                                       
 Sigmas   :   0.158459E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.92334                                                                                                       
 Sigmas   :   0.171253                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.076810  9.076810  9.076810    90.000    90.000    90.000     747.824
 Sigmas   :  0.002773  0.002773  0.002773     0.000     0.000     0.000       0.685
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:19 2012 Page  47

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941998  4.941998  4.941998    90.000    90.000    90.000     120.700
 Sigmas   :  0.000591  0.000591  0.000591     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745196  4.745196 12.956802    90.000    90.000   120.000     252.660
 Sigmas   :  0.000227  0.000227  0.001137     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589558  3.589558  5.173560    90.000    90.000    90.000      66.661
 Sigmas   :  0.000742  0.000742  0.001898     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01 -1.160E+00  0.000E+00  7.422E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.287E+01                        7.343E+00                      
 Shift/esd:                                                  -1.04                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.146E+01  7.451E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.686E+01                        4.522E+00                      
 Shift/esd:                                                   0.00                            -2.20                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.220E+02 -2.765E+01  0.000E+00  1.072E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.464E+01                        9.954E-01                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Oct 29 20:58:19 2012 Page  48


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.228E+02  7.451E+00  0.000E+00  3.898E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.831E+01                        3.583E+00                      
 Shift/esd:                                                   0.00                            -0.01                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      5.93

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.432637E-01  -5.915679E-01   2.879282E-01  -1.405450E-01   6.707808E-02  -4.554183E-02
 Sigmas   :   4.395594E-03   7.642304E-03   6.757743E-03   6.181832E-03   5.686939E-03   5.215820E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.682366E-02  -3.873968E-03   8.220087E-03  -7.723800E-03
 Sigmas   :   4.615832E-03   4.461857E-03   3.721527E-03   2.893206E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     5.37 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 552:       5.93 Time:    5.37 sec

----------------------------------------------
     Archiving SOD_40TNS_FL.EXP as SOD_40TNS_FL.O03
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 16:48:51 2012 Page   1


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

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

 The last history record is :
     HSTRY220 EXPGUI 1219 1219 (108 changes) -- 11/12/12 16:48:50                
 Data for bank  1 read from file PRL77446_77447_77448-0.GSS
 The powder pattern has  3830 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  3 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   16.2870   17.3140   20.0000 1000.0000
 Incident spectrum type  0 can be used in the region    1.000 msec to   20.000 msec
 The minimum possible weighted residual for this histogram is   0.0537
 Histogram no.  1 on file SOD_40TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.076810  9.076810  9.076810  angles =    90.000    90.000    90.000
  volume =     747.825
 Lattice parameters for phase 2 are:
  a,b,c  =  4.941998  4.941998  4.941998  angles =    90.000    90.000    90.000
  volume =     120.700
 Lattice parameters for phase 3 are:
  a,b,c  =  4.745196  4.745196 12.956802  angles =    90.000    90.000   120.000
  volume =     252.660
 Lattice parameters for phase 4 are:
  a,b,c  =  3.589558  3.589558  5.173560  angles =    90.000    90.000    90.000
  volume =      66.661
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.428700E+02   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

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

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

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

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

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

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

 Minimum d-spacing used to generate reflections   0.3941 for phase 1
 Minimum d-spacing used to generate reflections   0.3941 for phase 2
 Minimum d-spacing used to generate reflections   0.3941 for phase 3
 Minimum d-spacing used to generate reflections   0.3941 for phase 4
 Minimum d-spacing used to generate reflections   0.9517 for phase 1
 Minimum d-spacing used to generate reflections   0.9517 for phase 2
 Minimum d-spacing used to generate reflections   0.9517 for phase 3
 Minimum d-spacing used to generate reflections   0.9517 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4345
 Number of reflections generated for phase 1 is  1183
 Number of reflections generated for phase 2 is    78
 Number of reflections generated for phase 3 is   484
 Number of reflections generated for phase 4 is   336
 Total number of reflections generated for all phases is  2081
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.25 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  420
 CPU time =   0.02 sec. to update file 
1Sodalite                                                                    Version        Nov 12 16:48:56 2012 Page   1


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

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

 The experiment file is: SOD_40TNS_FL.EXP
 The last history record is :
     HSTRY221 POWPREF Win32  Nov 12 16:48:51 2012                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:48:56 2012 Page   2


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

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

 The equivalent positions are:

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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 3.2   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   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3078   4 0.0000   0 0.2500   0 0.0   5

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

 The equivalent positions are:

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 3.0   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.3   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.076810   9.076810   9.076810   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   :   1.21376E-02   8   1.21376E-02   9   1.21376E-02   A  -2.95380E-10   0  -2.95380E-10   0  -2.95380E-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   
    4.941998   4.941998   4.941998   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   :   4.09444E-02   B   4.09444E-02   C   4.09444E-02   D  -9.96421E-10   0  -9.96421E-10   0  -9.96421E-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   
    4.745196   4.745196  12.956802   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   :   5.92148E-02   E   5.92148E-02   F   5.95668E-03  10   5.92148E-02  11  -7.91637E-10   0  -7.91637E-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   
    3.589558   3.589558   5.173560   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   :   7.76101E-02  12   7.76101E-02  13   3.73612E-02  14  -1.88871E-09   0  -1.31044E-09   0  -1.31044E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:   0.97032      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.3076      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    11.226      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.9233      18
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

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

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

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

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

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

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

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

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

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.84326E+00  19-0.59157E+00  1A 0.28793E+00  1B-0.14054E+00  1C 0.67078E-01  1D-0.45542E-01  1E
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.26824E-01  1F-0.38740E-02  20 0.82201E-02  21-0.77238E-02  22

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

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  23352.     0.1343 0.1292 0.2519 0.2009 0.0000 0.0000     0   0.109   0.988
 Powder totals     3729  23352.     0.1343 0.1292 0.2519 0.2009 0.0000 0.0000     0   0.109

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 553 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.3352E+04 ( 2.2837E+02)
 Reduced CHI**2 =  6.308     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.1382
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1697E-02      2.77

 The value of the determinant is  6.5465*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.388
             Sigmas  :                                        1.150
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353503    0.111
             Sigmas  :                            0.000437    0.092
             Shft/esd:                               -0.34     2.24
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    5.14

 O     (  2) Values  : 1.000  0.307929  0.000000  0.250000    0.147
             Sigmas  :        0.000677                        0.051
             Shft/esd:            0.16                         3.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    9.50

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :     14.64
 Calculated unit cell formula weight:   611.766, density:  4.021gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.130
             Sigmas  :                                        0.420
             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    5.496
             Sigmas  :                                        0.522
             Shft/esd:                                        -1.59
 O        moved  0.00A     sum(shift/e.s.d)**2 :    2.52

 Atomic parameter sum(shift/error)**2 for phase 4 :      2.62
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.90094E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.77294                                                                                                       
 Sigmas   :   0.139843                                                                                                       
 Shift/esd:       5.74                                                                                                       
 Wt. Frac.:    0.14737                                                                                                       
 Sigmas   :   0.991117E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.22721                                                                                                       
 Sigmas   :   0.191967                                                                                                       
 Shift/esd:      10.00                                                                                                       
 Wt. Frac.:    0.44344                                                                                                       
 Sigmas   :   0.655543E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.9105                                                                                                       
 Sigmas   :   0.649400                                                                                                       
 Shift/esd:       2.59                                                                                                       
 Wt. Frac.:    0.31910                                                                                                       
 Sigmas   :   0.109289E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :    139.66

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.30096                                                                                                       
 Sigmas   :   0.973039E-01                                                                                                   
 Shift/esd:     -16.67                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    277.99

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.079045  9.079045  9.079045    90.000    90.000    90.000     748.377
 Sigmas   :  0.001210  0.001210  0.001210     0.000     0.000     0.000       0.299
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942429  4.942429  4.942429    90.000    90.000    90.000     120.732
 Sigmas   :  0.001561  0.001561  0.001561     0.000     0.000     0.000       0.114
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744786  4.744786 12.954803    90.000    90.000   120.000     252.578
 Sigmas   :  0.000267  0.000267  0.001334     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589557  3.589557  5.173184    90.000    90.000    90.000      66.656
 Sigmas   :  0.000533  0.000533  0.001275     0.000     0.000     0.000       0.017
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     79.39

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.198407E-01  -6.684401E-01   3.021439E-01  -1.644121E-01   7.132554E-02  -7.818867E-02
 Sigmas   :   9.238403E-03   1.738982E-02   1.562404E-02   1.474465E-02   1.362685E-02   1.255820E-02
 Shift/esd:           8.29          -4.42           0.91          -1.62           0.31          -2.60
 Param.   :           7              8              9             10
 Coeff.   :   2.184531E-02  -9.394891E-03   4.717872E-03  -1.704310E-02
 Sigmas   :   1.122892E-02   1.093802E-02   8.744099E-03   6.445757E-03
 Shift/esd:          -0.44          -0.50          -0.40          -1.45
 Background coef. sum(shift/error)**2 :    101.25

 CPU times for matrix build     1.14 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 553:     620.66 Time:    1.15 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:48:57 2012 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  15678.     0.1100 0.1079 0.2206 0.1838 0.0000 0.0000     0   0.107   0.988
 Powder totals     3729  15678.     0.1100 0.1079 0.2206 0.1838 0.0000 0.0000     0   0.107

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 554 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5678E+04 ( 1.3918E+02)
 Reduced CHI**2 =  4.235     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.6505
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1349E-02      2.87

 The value of the determinant is  4.5363*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.993gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.540
             Sigmas  :                                        1.206
             Shft/esd:                                         0.13
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.399gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353311    0.409
             Sigmas  :                            0.000643    0.150
             Shft/esd:                               -0.30     1.98
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    4.02

 O     (  2) Values  : 1.000  0.308037  0.000000  0.250000    0.333
             Sigmas  :        0.001022                        0.080
             Shft/esd:            0.11                         2.33
 O        moved  0.00A     sum(shift/e.s.d)**2 :    5.43

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      9.45
 Calculated unit cell formula weight:   611.766, density:  4.022gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.341
             Sigmas  :                                        0.676
             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    4.392
             Sigmas  :                                        0.769
             Shft/esd:                                        -1.43
 O        moved  0.00A     sum(shift/e.s.d)**2 :    2.06

 Atomic parameter sum(shift/error)**2 for phase 4 :      2.15
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.71035E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.76304                                                                                                       
 Sigmas   :   0.278411                                                                                                       
 Shift/esd:       3.56                                                                                                       
 Wt. Frac.:    0.18109                                                                                                       
 Sigmas   :   0.149425E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.54963                                                                                                       
 Sigmas   :   0.468773                                                                                                       
 Shift/esd:       4.95                                                                                                       
 Wt. Frac.:    0.46198                                                                                                       
 Sigmas   :   0.122010E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    14.6712                                                                                                       
 Sigmas   :    1.23966                                                                                                       
 Shift/esd:       1.42                                                                                                       
 Wt. Frac.:    0.28590                                                                                                       
 Sigmas   :   0.172509E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     39.21

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.32977                                                                                                       
 Sigmas   :   0.800164E-01                                                                                                   
 Shift/esd:       0.36                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.13

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.083737  9.083737  9.083737    90.000    90.000    90.000     749.538
 Sigmas   :  0.002237  0.002237  0.002237     0.000     0.000     0.000       0.554
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942517  4.942517  4.942517    90.000    90.000    90.000     120.738
 Sigmas   :  0.001602  0.001602  0.001602     0.000     0.000     0.000       0.117
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744203  4.744204 12.952209    90.000    90.000   120.000     252.465
 Sigmas   :  0.000377  0.000377  0.001891     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589527  3.589527  5.172640    90.000    90.000    90.000      66.648
 Sigmas   :  0.000819  0.000819  0.001952     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     89.46

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.173779E-01  -6.640393E-01   2.983917E-01  -1.604797E-01   6.810407E-02  -7.504117E-02
 Sigmas   :   7.515129E-03   1.410985E-02   1.269132E-02   1.198403E-02   1.111294E-02   1.025428E-02
 Shift/esd:          -0.33           0.31          -0.30           0.33          -0.29           0.31
 Param.   :           7              8              9             10
 Coeff.   :   1.992803E-02  -7.338027E-03   3.661517E-03  -1.636489E-02
 Sigmas   :   9.190385E-03   8.949224E-03   7.169488E-03   5.274756E-03
 Shift/esd:          -0.21           0.23          -0.15           0.13
 Background coef. sum(shift/error)**2 :      0.71

 CPU times for matrix build     1.12 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 554:     121.58 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:48:58 2012 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  12274.     0.0973 0.1002 0.1825 0.1596 0.0000 0.0000     0   0.152   0.989
 Powder totals     3729  12274.     0.0973 0.1002 0.1825 0.1596 0.0000 0.0000     0   0.152

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 555 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2274E+04 ( 9.9615E+01)
 Reduced CHI**2 =  3.315     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.4079
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8701E-03      3.06

 The value of the determinant is  3.3165*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.990gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.626
             Sigmas  :                                        0.697
             Shft/esd:                                         0.12
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.399gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353229    0.552
             Sigmas  :                            0.000466    0.123
             Shft/esd:                               -0.18     1.17
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.39

 O     (  2) Values  : 1.000  0.308014  0.000000  0.250000    0.386
             Sigmas  :        0.000751                        0.061
             Shft/esd:           -0.03                         0.87
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.75

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      2.14
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:48:59 2012 Page  16


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.443
             Sigmas  :                                        0.515
             Shft/esd:                                         0.20
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    3.962
             Sigmas  :                                        0.510
             Shft/esd:                                        -0.84
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.71

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.75
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.73772E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.67588                                                                                                       
 Sigmas   :   0.270797                                                                                                       
 Shift/esd:      -0.32                                                                                                       
 Wt. Frac.:    0.18213                                                                                                       
 Sigmas   :   0.150746E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.19379                                                                                                       
 Sigmas   :   0.530981                                                                                                       
 Shift/esd:      -0.67                                                                                                       
 Wt. Frac.:    0.46190                                                                                                       
 Sigmas   :   0.143547E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.9438                                                                                                       
 Sigmas   :    1.10982                                                                                                       
 Shift/esd:      -0.66                                                                                                       
 Wt. Frac.:    0.28220                                                                                                       
 Sigmas   :   0.161224E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.98

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.37899                                                                                                       
 Sigmas   :   0.713255E-01                                                                                                   
 Shift/esd:       0.69                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.48

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.087502  9.087502  9.087502    90.000    90.000    90.000     750.470
 Sigmas   :  0.001949  0.001949  0.001949     0.000     0.000     0.000       0.483
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942508  4.942508  4.942508    90.000    90.000    90.000     120.737
 Sigmas   :  0.000903  0.000903  0.000903     0.000     0.000     0.000       0.066
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743877  4.743877 12.951133    90.000    90.000   120.000     252.409
 Sigmas   :  0.000259  0.000259  0.001306     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589491  3.589491  5.172363    90.000    90.000    90.000      66.643
 Sigmas   :  0.000588  0.000588  0.001395     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     66.76

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.149337E-01  -6.605708E-01   2.954563E-01  -1.578671E-01   6.625979E-02  -7.311956E-02
 Sigmas   :   6.596091E-03   1.235540E-02   1.112665E-02   1.052491E-02   9.796603E-03   9.054036E-03
 Shift/esd:          -0.37           0.28          -0.26           0.25          -0.19           0.21
 Param.   :           7              8              9             10
 Coeff.   :   1.894478E-02  -6.174296E-03   2.769125E-03  -1.633561E-02
 Sigmas   :   8.128516E-03   7.912195E-03   6.348220E-03   4.662537E-03
 Shift/esd:          -0.12           0.15          -0.14           0.01
 Background coef. sum(shift/error)**2 :      0.48

 CPU times for matrix build     1.11 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 555:      37.75 Time:    1.11 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:48:59 2012 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  12025.     0.0964 0.0993 0.1809 0.1582 0.0000 0.0000     0   0.152   0.990
 Powder totals     3729  12025.     0.0964 0.0993 0.1809 0.1582 0.0000 0.0000     0   0.152

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 556 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2025E+04 ( 9.6725E+01)
 Reduced CHI**2 =  3.248     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.2731
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9361E-03      3.03

 The value of the determinant is  3.7801*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.988gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.696
             Sigmas  :                                        0.702
             Shft/esd:                                         0.10
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.399gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353178    0.643
             Sigmas  :                            0.000480    0.132
             Shft/esd:                               -0.11     0.68
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.48

 O     (  2) Values  : 1.000  0.307984  0.000000  0.250000    0.410
             Sigmas  :        0.000768                        0.063
             Shft/esd:           -0.04                         0.37
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.62
 Calculated unit cell formula weight:   611.766, density:  4.025gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:01 2012 Page  19


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.497
             Sigmas  :                                        0.517
             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    3.711
             Sigmas  :                                        0.479
             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 :      0.29
 Calculated unit cell formula weight:   246.436, density:  6.140gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.75308E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.63437                                                                                                       
 Sigmas   :   0.258429                                                                                                       
 Shift/esd:      -0.16                                                                                                       
 Wt. Frac.:    0.18304                                                                                                       
 Sigmas   :   0.146693E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.99621                                                                                                       
 Sigmas   :   0.492684                                                                                                       
 Shift/esd:      -0.40                                                                                                       
 Wt. Frac.:    0.46138                                                                                                       
 Sigmas   :   0.136098E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.5662                                                                                                       
 Sigmas   :    1.02164                                                                                                       
 Shift/esd:      -0.37                                                                                                       
 Wt. Frac.:    0.28027                                                                                                       
 Sigmas   :   0.151910E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.32

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.41043                                                                                                       
 Sigmas   :   0.710160E-01                                                                                                   
 Shift/esd:       0.44                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.20

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.090315  9.090315  9.090315    90.000    90.000    90.000     751.168
 Sigmas   :  0.001868  0.001868  0.001868     0.000     0.000     0.000       0.463
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942502  4.942502  4.942502    90.000    90.000    90.000     120.737
 Sigmas   :  0.000897  0.000897  0.000897     0.000     0.000     0.000       0.066
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743610  4.743610 12.950481    90.000    90.000   120.000     252.368
 Sigmas   :  0.000261  0.000261  0.001317     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589469  3.589469  5.172141    90.000    90.000    90.000      66.639
 Sigmas   :  0.000576  0.000576  0.001365     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     40.92

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.140956E-01  -6.597859E-01   2.948440E-01  -1.573976E-01   6.616820E-02  -7.277098E-02
 Sigmas   :   6.514825E-03   1.219399E-02   1.098602E-02   1.039851E-02   9.690084E-03   8.959532E-03
 Shift/esd:          -0.13           0.06          -0.06           0.05          -0.01           0.04
 Param.   :           7              8              9             10
 Coeff.   :   1.896959E-02  -5.954055E-03   2.565847E-03  -1.651449E-02
 Sigmas   :   8.046516E-03   7.830867E-03   6.284566E-03   4.613652E-03
 Shift/esd:           0.00           0.03          -0.03          -0.04
 Background coef. sum(shift/error)**2 :      0.03

 CPU times for matrix build     1.11 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 556:      18.57 Time:    1.11 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  11937.     0.0960 0.0991 0.1803 0.1577 0.0000 0.0000     0   0.152   0.991
 Powder totals     3729  11937.     0.0960 0.0991 0.1803 0.1577 0.0000 0.0000     0   0.152

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 557 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1937E+04 ( 9.5708E+01)
 Reduced CHI**2 =  3.225     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.2524
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9696E-03      3.01

 The value of the determinant is  4.0553*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.986gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.748
             Sigmas  :                                        0.706
             Shft/esd:                                         0.07
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.399gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353148    0.695
             Sigmas  :                            0.000489    0.138
             Shft/esd:                               -0.06     0.38
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.15

 O     (  2) Values  : 1.000  0.307962  0.000000  0.250000    0.418
             Sigmas  :        0.000775                        0.064
             Shft/esd:           -0.03                         0.13
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.17
 Calculated unit cell formula weight:   611.766, density:  4.025gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.522
             Sigmas  :                                        0.516
             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    3.564
             Sigmas  :                                        0.459
             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 :      0.11
 Calculated unit cell formula weight:   246.436, density:  6.141gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.76260E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.61104                                                                                                       
 Sigmas   :   0.252514                                                                                                       
 Shift/esd:      -0.09                                                                                                       
 Wt. Frac.:    0.18371                                                                                                       
 Sigmas   :   0.145028E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.87644                                                                                                       
 Sigmas   :   0.472820                                                                                                       
 Shift/esd:      -0.25                                                                                                       
 Wt. Frac.:    0.46100                                                                                                       
 Sigmas   :   0.132357E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.3373                                                                                                       
 Sigmas   :   0.974827                                                                                                       
 Shift/esd:      -0.23                                                                                                       
 Wt. Frac.:    0.27903                                                                                                       
 Sigmas   :   0.147037E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.13

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.42900                                                                                                       
 Sigmas   :   0.710674E-01                                                                                                   
 Shift/esd:       0.26                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.07

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.092353  9.092353  9.092353    90.000    90.000    90.000     751.673
 Sigmas   :  0.001823  0.001823  0.001823     0.000     0.000     0.000       0.452
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942498  4.942498  4.942498    90.000    90.000    90.000     120.737
 Sigmas   :  0.000893  0.000893  0.000893     0.000     0.000     0.000       0.065
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743395  4.743395 12.950103    90.000    90.000   120.000     252.338
 Sigmas   :  0.000261  0.000261  0.001321     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589459  3.589459  5.171960    90.000    90.000    90.000      66.637
 Sigmas   :  0.000568  0.000568  0.001345     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     23.51

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.136443E-01  -6.594099E-01   2.945580E-01  -1.571998E-01   6.621193E-02  -7.263605E-02
 Sigmas   :   6.485226E-03   1.213335E-02   1.093399E-02   1.035230E-02   9.652453E-03   8.926483E-03
 Shift/esd:          -0.07           0.03          -0.03           0.02           0.00           0.02
 Param.   :           7              8              9             10
 Coeff.   :   1.904971E-02  -5.855886E-03   2.485265E-03  -1.663849E-02
 Sigmas   :   8.017905E-03   7.802169E-03   6.261806E-03   4.596110E-03
 Shift/esd:           0.01           0.01          -0.01          -0.03
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.15 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 557:       9.41 Time:    1.17 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:02 2012 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  11898.     0.0958 0.0990 0.1800 0.1576 0.0000 0.0000     0   0.152   0.991
 Powder totals     3729  11898.     0.0958 0.0990 0.1800 0.1576 0.0000 0.0000     0   0.152

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 558 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1898E+04 ( 9.5256E+01)
 Reduced CHI**2 =  3.214     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.2476
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9879E-03      3.01

 The value of the determinant is  4.2166*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.984gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.785
             Sigmas  :                                        0.711
             Shft/esd:                                         0.05
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.399gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353133    0.724
             Sigmas  :                            0.000494    0.141
             Shft/esd:                               -0.03     0.20
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.307949  0.000000  0.250000    0.420
             Sigmas  :        0.000778                        0.065
             Shft/esd:           -0.02                         0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.04
 Calculated unit cell formula weight:   611.766, density:  4.026gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.530
             Sigmas  :                                        0.515
             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    3.478
             Sigmas  :                                        0.448
             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 :      0.04
 Calculated unit cell formula weight:   246.436, density:  6.141gm/cm**3

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.59889                                                                                                       
 Sigmas   :   0.249588                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.18420                                                                                                       
 Sigmas   :   0.144312E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.80661                                                                                                       
 Sigmas   :   0.461890                                                                                                       
 Shift/esd:      -0.15                                                                                                       
 Wt. Frac.:    0.46072                                                                                                       
 Sigmas   :   0.130311E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.2043                                                                                                       
 Sigmas   :   0.948202                                                                                                       
 Shift/esd:      -0.14                                                                                                       
 Wt. Frac.:    0.27827                                                                                                       
 Sigmas   :   0.144219E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.43952                                                                                                       
 Sigmas   :   0.711832E-01                                                                                                   
 Shift/esd:       0.15                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.093798  9.093798  9.093798    90.000    90.000    90.000     752.031
 Sigmas   :  0.001799  0.001799  0.001799     0.000     0.000     0.000       0.446
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942494  4.942494  4.942494    90.000    90.000    90.000     120.736
 Sigmas   :  0.000893  0.000893  0.000893     0.000     0.000     0.000       0.065
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743224  4.743224 12.949892    90.000    90.000   120.000     252.316
 Sigmas   :  0.000262  0.000262  0.001324     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589456  3.589456  5.171812    90.000    90.000    90.000      66.635
 Sigmas   :  0.000564  0.000564  0.001334     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     13.05

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.133853E-01  -6.591885E-01   2.943895E-01  -1.570870E-01   6.625801E-02  -7.257216E-02
 Sigmas   :   6.472641E-03   1.210695E-02   1.091148E-02   1.033214E-02   9.636116E-03   8.912091E-03
 Shift/esd:          -0.04           0.02          -0.02           0.01           0.00           0.01
 Param.   :           7              8              9             10
 Coeff.   :   1.911415E-02  -5.798907E-03   2.459717E-03  -1.671072E-02
 Sigmas   :   8.005361E-03   7.789479E-03   6.251439E-03   4.588234E-03
 Shift/esd:           0.01           0.01           0.00          -0.02
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.12 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 558:       4.85 Time:    1.12 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:03 2012 Page  27


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  11880.     0.0958 0.0990 0.1799 0.1575 0.0000 0.0000     0   0.151   0.991
 Powder totals     3729  11880.     0.0958 0.0990 0.1799 0.1575 0.0000 0.0000     0   0.151

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 559 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1880E+04 ( 9.5041E+01)
 Reduced CHI**2 =  3.209     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.2462
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9968E-03      3.00

 The value of the determinant is  4.3056*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.984gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.811
             Sigmas  :                                        0.715
             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: 11.399gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353126    0.738
             Sigmas  :                            0.000497    0.143
             Shft/esd:                               -0.01     0.10
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.307942  0.000000  0.250000    0.418
             Sigmas  :        0.000780                        0.065
             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 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.026gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:04 2012 Page  28


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.530
             Sigmas  :                                        0.514
             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    3.428
             Sigmas  :                                        0.441
             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 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.141gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.77141E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.59277                                                                                                       
 Sigmas   :   0.248215                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.18453                                                                                                       
 Sigmas   :   0.144061E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.76569                                                                                                       
 Sigmas   :   0.455959                                                                                                       
 Shift/esd:      -0.09                                                                                                       
 Wt. Frac.:    0.46050                                                                                                       
 Sigmas   :   0.129229E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.1280                                                                                                       
 Sigmas   :   0.933132                                                                                                       
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.27782                                                                                                       
 Sigmas   :   0.142611E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.44545                                                                                                       
 Sigmas   :   0.712881E-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    :  9.094809  9.094809  9.094809    90.000    90.000    90.000     752.282
 Sigmas   :  0.001786  0.001786  0.001786     0.000     0.000     0.000       0.443
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942491  4.942491  4.942491    90.000    90.000    90.000     120.736
 Sigmas   :  0.000892  0.000892  0.000892     0.000     0.000     0.000       0.065
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743088  4.743088 12.949780    90.000    90.000   120.000     252.299
 Sigmas   :  0.000262  0.000262  0.001325     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589458  3.589458  5.171690    90.000    90.000    90.000      66.633
 Sigmas   :  0.000562  0.000562  0.001328     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      7.14

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.132262E-01  -6.590344E-01   2.942713E-01  -1.570053E-01   6.628551E-02  -7.253572E-02
 Sigmas   :   6.467266E-03   1.209518E-02   1.090152E-02   1.032297E-02   9.628552E-03   8.905349E-03
 Shift/esd:          -0.02           0.01          -0.01           0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.915724E-02  -5.760754E-03   2.459268E-03  -1.674942E-02
 Sigmas   :   7.999421E-03   7.783434E-03   6.246313E-03   4.584424E-03
 Shift/esd:           0.01           0.00           0.00          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 559:       2.54 Time:    1.14 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  11871.     0.0957 0.0990 0.1799 0.1575 0.0000 0.0000     0   0.151   0.992
 Powder totals     3729  11871.     0.0957 0.0990 0.1799 0.1575 0.0000 0.0000     0   0.151

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 560 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1871E+04 ( 9.4933E+01)
 Reduced CHI**2 =  3.207     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.2453
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1001E-02      3.00

 The value of the determinant is  4.3531*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.983gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.828
             Sigmas  :                                        0.718
             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: 11.399gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353123    0.744
             Sigmas  :                            0.000498    0.144
             Shft/esd:                               -0.01     0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307940  0.000000  0.250000    0.416
             Sigmas  :        0.000780                        0.065
             Shft/esd:            0.00                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.026gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.527
             Sigmas  :                                        0.513
             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    3.401
             Sigmas  :                                        0.438
             Shft/esd:                                        -0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.141gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.77329E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.58973                                                                                                       
 Sigmas   :   0.247595                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.18477                                                                                                       
 Sigmas   :   0.144010E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.74110                                                                                                       
 Sigmas   :   0.452667                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.46033                                                                                                       
 Sigmas   :   0.128650E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.0845                                                                                                       
 Sigmas   :   0.924547                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.27757                                                                                                       
 Sigmas   :   0.141692E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.44885                                                                                                       
 Sigmas   :   0.713643E-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    :  9.095508  9.095508  9.095508    90.000    90.000    90.000     752.456
 Sigmas   :  0.001779  0.001779  0.001779     0.000     0.000     0.000       0.442
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942487  4.942487  4.942487    90.000    90.000    90.000     120.736
 Sigmas   :  0.000893  0.000893  0.000893     0.000     0.000     0.000       0.065
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742981  4.742981 12.949724    90.000    90.000   120.000     252.286
 Sigmas   :  0.000262  0.000262  0.001325     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589461  3.589461  5.171589    90.000    90.000    90.000      66.632
 Sigmas   :  0.000560  0.000560  0.001324     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.90

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.131235E-01  -6.589194E-01   2.941827E-01  -1.569403E-01   6.629854E-02  -7.251219E-02
 Sigmas   :   6.465059E-03   1.209010E-02   1.089717E-02   1.031881E-02   9.624951E-03   8.902055E-03
 Shift/esd:          -0.02           0.01          -0.01           0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.918487E-02  -5.733760E-03   2.469773E-03  -1.676895E-02
 Sigmas   :   7.996475E-03   7.780423E-03   6.243652E-03   4.582501E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.15 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 560:       1.36 Time:    1.15 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:05 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  3729  11866.     0.0957 0.0990 0.1800 0.1575 0.0000 0.0000     0   0.151   0.992
 Powder totals     3729  11866.     0.0957 0.0990 0.1800 0.1575 0.0000 0.0000     0   0.151

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 561 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1866E+04 ( 9.4879E+01)
 Reduced CHI**2 =  3.205     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.2446
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1003E-02      3.00

 The value of the determinant is  4.3762*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.982gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.840
             Sigmas  :                                        0.720
             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: 11.399gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353123    0.747
             Sigmas  :                            0.000499    0.144
             Shft/esd:                                0.00     0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307940  0.000000  0.250000    0.414
             Sigmas  :        0.000779                        0.065
             Shft/esd:            0.00                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.522
             Sigmas  :                                        0.512
             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    3.388
             Sigmas  :                                        0.435
             Shft/esd:                                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.141gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.77442E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.58817                                                                                                       
 Sigmas   :   0.247335                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.18492                                                                                                       
 Sigmas   :   0.144041E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.72552                                                                                                       
 Sigmas   :   0.450837                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.46018                                                                                                       
 Sigmas   :   0.128353E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.0597                                                                                                       
 Sigmas   :   0.919684                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.27745                                                                                                       
 Sigmas   :   0.141176E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.45088                                                                                                       
 Sigmas   :   0.714254E-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    :  9.095988  9.095988  9.095988    90.000    90.000    90.000     752.575
 Sigmas   :  0.001775  0.001775  0.001775     0.000     0.000     0.000       0.441
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942484  4.942484  4.942484    90.000    90.000    90.000     120.736
 Sigmas   :  0.000893  0.000893  0.000893     0.000     0.000     0.000       0.065
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742897  4.742897 12.949703    90.000    90.000   120.000     252.277
 Sigmas   :  0.000262  0.000262  0.001325     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589466  3.589466  5.171508    90.000    90.000    90.000      66.631
 Sigmas   :  0.000560  0.000560  0.001322     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.14

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.130540E-01  -6.588313E-01   2.941145E-01  -1.568869E-01   6.630290E-02  -7.249556E-02
 Sigmas   :   6.464301E-03   1.208817E-02   1.089548E-02   1.031707E-02   9.623273E-03   8.900464E-03
 Shift/esd:          -0.01           0.01          -0.01           0.01           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.920293E-02  -5.714311E-03   2.484291E-03  -1.677815E-02
 Sigmas   :   7.995008E-03   7.778907E-03   6.242252E-03   4.581518E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.14 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 561:       0.74 Time:    1.15 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:07 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  3729  11864.     0.0957 0.0990 0.1800 0.1575 0.0000 0.0000     0   0.151   0.992
 Powder totals     3729  11864.     0.0957 0.0990 0.1800 0.1575 0.0000 0.0000     0   0.151

 No serial correlation in fit at 90% confidence for 1.912 < DWd < 2.088
 Cycle 562 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1864E+04 ( 9.4851E+01)
 Reduced CHI**2 =  3.205     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.2440
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1004E-02      3.00

 The value of the determinant is  4.3872*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.982gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.848
             Sigmas  :                                        0.721
             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: 11.399gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353123    0.747
             Sigmas  :                            0.000499    0.144
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.307941  0.000000  0.250000    0.413
             Sigmas  :        0.000779                        0.065
             Shft/esd:            0.00                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:08 2012 Page  37


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.517
             Sigmas  :                                        0.511
             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    3.383
             Sigmas  :                                        0.434
             Shft/esd:                                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.77512E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.58730                                                                                                       
 Sigmas   :   0.247220                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.18503                                                                                                       
 Sigmas   :   0.144085E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.71520                                                                                                       
 Sigmas   :   0.449714                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.46005                                                                                                       
 Sigmas   :   0.128179E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    13.0458                                                                                                       
 Sigmas   :   0.916883                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.27741                                                                                                       
 Sigmas   :   0.140882E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.45217                                                                                                       
 Sigmas   :   0.714659E-01                                                                                                   
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.096317  9.096317  9.096317    90.000    90.000    90.000     752.657
 Sigmas   :  0.001773  0.001773  0.001773     0.000     0.000     0.000       0.440
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:08 2012 Page  38

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942482  4.942482  4.942482    90.000    90.000    90.000     120.736
 Sigmas   :  0.000893  0.000893  0.000893     0.000     0.000     0.000       0.065
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.742830  4.742830 12.949700    90.000    90.000   120.000     252.270
 Sigmas   :  0.000262  0.000262  0.001325     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589471  3.589471  5.171442    90.000    90.000    90.000      66.630
 Sigmas   :  0.000559  0.000559  0.001320     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.19

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   9.130058E-01  -6.587637E-01   2.940626E-01  -1.568431E-01   6.630292E-02  -7.248299E-02
 Sigmas   :   6.464160E-03   1.208758E-02   1.089501E-02   1.031639E-02   9.622503E-03   8.899678E-03
 Shift/esd:          -0.01           0.01           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   1.921514E-02  -5.699942E-03   2.499651E-03  -1.678177E-02
 Sigmas   :   7.994260E-03   7.778131E-03   6.241499E-03   4.581001E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.11 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 562:       0.41 Time:    1.11 sec

----------------------------------------------
     Archiving SOD_40TNS_FL.EXP as SOD_40TNS_FL.O05
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 16:49:34 2012 Page   1


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

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

 The experiment file is: SOD_40TNS_FL.EXP
 The last history record is :
     HSTRY223 EXPGUI 1219 1219 (4 changes) -- 11/12/12 16:49:33                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:34 2012 Page   2


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

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

 The equivalent positions are:

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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 3.8   1

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3531   2 0.7   3
 O       2 O          18 2(100)  1.0000   0 0.3079   4 0.0000   0 0.2500   0 0.4   5

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:34 2012 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 3.5   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 3.4   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.096317   9.096317   9.096317   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   :   1.20856E-02   8   1.20856E-02   9   1.20856E-02   A  -2.94115E-10   0  -2.94115E-10   0  -2.94115E-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   
    4.942482   4.942482   4.942482   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   :   4.09364E-02   B   4.09364E-02   C   4.09364E-02   D  -9.96226E-10   0  -9.96226E-10   0  -9.96226E-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   
    4.742830   4.742830  12.949700   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   :   5.92739E-02   E   5.92739E-02   F   5.96322E-03  10   5.92739E-02  11  -7.92466E-10   0  -7.92466E-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   
    3.589471   3.589471   5.171442   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   :   7.76138E-02  12   7.76138E-02  13   3.73918E-02  14  -1.88880E-09   0  -1.31101E-09   0  -1.31101E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
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 Hist Elm:    PNT   1 1   nc
 Fraction:    2.5873      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    8.7152      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    13.046      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.4522      18
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:34 2012 Page   7


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

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

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

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

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


 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01  19 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:34 2012 Page   8


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

 Profile coeff. for function type  3, phase no.  3 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01  1B 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 13      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 4.287E+01  1C 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 14      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.91301E+00  1D-0.65876E+00  1E 0.29406E+00  1F-0.15684E+00  20 0.66303E-01  21-0.72483E-01  22
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.19215E-01  23-0.56999E-02  24 0.24996E-02  25-0.16782E-01  26

 The constraint matrix has     38 terms
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  11862.     0.0957 0.0990 0.1801 0.1575 0.0000 0.0000     0   0.151   0.992
 Powder totals     3729  11862.     0.0957 0.0990 0.1801 0.1575 0.0000 0.0000     0   0.151

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 563 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.1862E+04 ( 9.4933E+01)
 Reduced CHI**2 =  3.208     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.2435
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6712E-03      3.17

 The value of the determinant is  1.9278*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.982gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.689
             Sigmas  :                                        0.725
             Shft/esd:                                        -0.22
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.05
 Calculated unit cell formula weight:   828.800, density: 11.399gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353342    0.577
             Sigmas  :                            0.000500    0.145
             Shft/esd:                                0.44    -1.17
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.57

 O     (  2) Values  : 1.000  0.307786  0.000000  0.250000    0.287
             Sigmas  :        0.000781                        0.065
             Shft/esd:           -0.20                        -1.94
 O        moved  0.00A     sum(shift/e.s.d)**2 :    3.79

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      5.35
 Calculated unit cell formula weight:   611.766, density:  4.027gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.033
             Sigmas  :                                        0.512
             Shft/esd:                                        -0.95
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.90

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    3.463
             Sigmas  :                                        0.434
             Shft/esd:                                         0.18
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.93
 Calculated unit cell formula weight:   246.436, density:  6.142gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.78984E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.22459                                                                                                       
 Sigmas   :   0.260813                                                                                                       
 Shift/esd:      -1.39                                                                                                       
 Wt. Frac.:    0.16211                                                                                                       
 Sigmas   :   0.159250E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.88787                                                                                                       
 Sigmas   :   0.519317                                                                                                       
 Shift/esd:       0.33                                                                                                       
 Wt. Frac.:    0.47808                                                                                                       
 Sigmas   :   0.145794E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.9605                                                                                                       
 Sigmas   :    1.00133                                                                                                       
 Shift/esd:      -0.09                                                                                                       
 Wt. Frac.:    0.28083                                                                                                       
 Sigmas   :   0.156038E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.05

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.54545                                                                                                       
 Sigmas   :   0.831373E-01                                                                                                   
 Shift/esd:       1.12                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.26

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.096318  9.096318  9.096318    90.000    90.000    90.000     752.657
 Sigmas   :  0.001777  0.001777  0.001777     0.000     0.000     0.000       0.441
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942376  4.942376  4.942376    90.000    90.000    90.000     120.728
 Sigmas   :  0.000897  0.000897  0.000897     0.000     0.000     0.000       0.066
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743022  4.743022 12.950841    90.000    90.000   120.000     252.313
 Sigmas   :  0.000263  0.000263  0.001328     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589324  3.589324  5.172668    90.000    90.000    90.000      66.641
 Sigmas   :  0.000561  0.000561  0.001328     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     13.54

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.032E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.233E+01                                                       
 Shift/esd:                                                   5.41                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.090E+01                                                       
 Shift/esd:                                                  -3.52                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.047E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.593E+00                                                       
 Shift/esd:                                                  34.43                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
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 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.080E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.138E+00                                                       
 Shift/esd:                                                  14.26                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :   1430.32

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.967811E-01  -6.378816E-01   2.878667E-01  -1.572759E-01   6.663683E-02  -6.999573E-02
 Sigmas   :   6.493649E-03   1.211133E-02   1.091726E-02   1.032302E-02   9.633459E-03   8.909850E-03
 Shift/esd:          -2.50           1.72          -0.57          -0.04           0.03           0.28
 Param.   :           7              8              9             10
 Coeff.   :   1.996107E-02  -7.840706E-03   1.816537E-03  -1.611132E-02
 Sigmas   :   8.003591E-03   7.794913E-03   6.264270E-03   4.595763E-03
 Shift/esd:           0.09          -0.27          -0.11           0.15
 Background coef. sum(shift/error)**2 :      9.74

 CPU times for matrix build     1.17 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 563:    1477.55 Time:    1.17 sec
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  8562.0     0.0813 0.0876 0.1404 0.1301 0.0000 0.0000     0   0.183   0.991
 Powder totals     3729  8562.0     0.0813 0.0876 0.1404 0.1301 0.0000 0.0000     0   0.183

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 564 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 8.5620E+03 ( 5.6558E+01)
 Reduced CHI**2 =  2.315     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.1685
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5599E-03      3.25

 The value of the determinant is  1.2245*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.982gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.443
             Sigmas  :                                        0.621
             Shft/esd:                                        -0.40
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.16
 Calculated unit cell formula weight:   828.800, density: 11.400gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353523    0.409
             Sigmas  :                            0.000394    0.111
             Shft/esd:                                0.46    -1.51
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    2.49

 O     (  2) Values  : 1.000  0.307717  0.000000  0.250000    0.197
             Sigmas  :        0.000622                        0.051
             Shft/esd:           -0.11                        -1.74
 O        moved  0.00A     sum(shift/e.s.d)**2 :    3.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      5.53
 Calculated unit cell formula weight:   611.766, density:  4.026gm/cm**3
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 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.575
             Sigmas  :                                        0.396
             Shft/esd:                                        -1.16
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    1.34

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    3.641
             Sigmas  :                                        0.373
             Shft/esd:                                         0.48
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.23

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.57
 Calculated unit cell formula weight:   246.436, density:  6.141gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.82865E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.06271                                                                                                       
 Sigmas   :   0.195804                                                                                                       
 Shift/esd:      -0.83                                                                                                       
 Wt. Frac.:    0.15770                                                                                                       
 Sigmas   :   0.126092E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.49530                                                                                                       
 Sigmas   :   0.460281                                                                                                       
 Shift/esd:      -0.85                                                                                                       
 Wt. Frac.:    0.47942                                                                                                       
 Sigmas   :   0.135222E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.3176                                                                                                       
 Sigmas   :   0.850152                                                                                                       
 Shift/esd:      -0.76                                                                                                       
 Wt. Frac.:    0.28001                                                                                                       
 Sigmas   :   0.139147E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.98

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.68455                                                                                                       
 Sigmas   :   0.771716E-01                                                                                                   
 Shift/esd:       1.80                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      3.25

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.095461  9.095461  9.095461    90.000    90.000    90.000     752.444
 Sigmas   :  0.001770  0.001770  0.001770     0.000     0.000     0.000       0.439
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942274  4.942274  4.942274    90.000    90.000    90.000     120.720
 Sigmas   :  0.000706  0.000706  0.000706     0.000     0.000     0.000       0.052
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743302  4.743302 12.952092    90.000    90.000   120.000     252.367
 Sigmas   :  0.000249  0.000249  0.001248     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588812  3.588812  5.175153    90.000    90.000    90.000      66.654
 Sigmas   :  0.000569  0.000569  0.001295     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     43.48

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.151E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.870E+01                                                       
 Shift/esd:                                                   7.79                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.287E+01                                                       
 Shift/esd:                                                  -0.69                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.791E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              4.437E+00                                                       
 Shift/esd:                                                  33.53                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:36 2012 Page  16


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.927E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.225E+01                                                       
 Shift/esd:                                                  13.82                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :   1376.47

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.852739E-01  -6.239761E-01   2.856116E-01  -1.554541E-01   6.636593E-02  -6.691279E-02
 Sigmas   :   5.604236E-03   1.044529E-02   9.378897E-03   8.826002E-03   8.208664E-03   7.579513E-03
 Shift/esd:          -2.05           1.33          -0.24           0.21          -0.03           0.41
 Param.   :           7              8              9             10
 Coeff.   :   2.109331E-02  -7.225341E-03   2.834136E-03  -1.509373E-02
 Sigmas   :   6.802940E-03   6.619354E-03   5.324914E-03   3.914468E-03
 Shift/esd:           0.17           0.09           0.19           0.26
 Background coef. sum(shift/error)**2 :      6.40

 CPU times for matrix build     1.12 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 564:    1445.19 Time:    1.12 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:36 2012 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  6277.6     0.0696 0.0779 0.1078 0.1067 0.0000 0.0000     0   0.233   0.990
 Powder totals     3729  6277.6     0.0696 0.0779 0.1078 0.1067 0.0000 0.0000     0   0.233

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 565 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.2776E+03 ( 2.9995E+01)
 Reduced CHI**2 =  1.698     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.1396
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4957E-03      3.30

 The value of the determinant is  7.8891*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.982gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.229
             Sigmas  :                                        0.496
             Shft/esd:                                        -0.43
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.18

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.18
 Calculated unit cell formula weight:   828.800, density: 11.400gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353645    0.270
             Sigmas  :                            0.000324    0.089
             Shft/esd:                                0.38    -1.56
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    2.59

 O     (  2) Values  : 1.000  0.307704  0.000000  0.250000    0.141
             Sigmas  :        0.000521                        0.043
             Shft/esd:           -0.02                        -1.31
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.72

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      4.31
 Calculated unit cell formula weight:   611.766, density:  4.025gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:37 2012 Page  18


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.238
             Sigmas  :                                        0.314
             Shft/esd:                                        -1.07
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    1.15

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    3.853
             Sigmas  :                                        0.331
             Shft/esd:                                         0.64
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.41

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.56
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.89063E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.83484                                                                                                       
 Sigmas   :   0.151966                                                                                                       
 Shift/esd:      -1.50                                                                                                       
 Wt. Frac.:    0.15077                                                                                                       
 Sigmas   :   0.106046E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.87140                                                                                                       
 Sigmas   :   0.382483                                                                                                       
 Shift/esd:      -1.63                                                                                                       
 Wt. Frac.:    0.47743                                                                                                       
 Sigmas   :   0.121231E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.5718                                                                                                       
 Sigmas   :   0.699753                                                                                                       
 Shift/esd:      -1.07                                                                                                       
 Wt. Frac.:    0.28273                                                                                                       
 Sigmas   :   0.122631E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      6.05

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.86168                                                                                                       
 Sigmas   :   0.732206E-01                                                                                                   
 Shift/esd:       2.42                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      5.85

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.093292  9.093292  9.093292    90.000    90.000    90.000     751.906
 Sigmas   :  0.001797  0.001797  0.001797     0.000     0.000     0.000       0.446
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942218  4.942218  4.942218    90.000    90.000    90.000     120.716
 Sigmas   :  0.000584  0.000584  0.000584     0.000     0.000     0.000       0.043
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.743736  4.743736 12.953403    90.000    90.000   120.000     252.438
 Sigmas   :  0.000236  0.000236  0.001177     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588292  3.588292  5.177617    90.000    90.000    90.000      66.666
 Sigmas   :  0.000566  0.000566  0.001274     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     84.58

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.805E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.746E+01                                                       
 Shift/esd:                                                   8.83                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.057E+01                                                       
 Shift/esd:                                                  -0.42                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.513E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.047E+00                                                       
 Shift/esd:                                                  28.63                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:37 2012 Page  20


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.928E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.575E+01                                                       
 Shift/esd:                                                  12.72                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :   1059.41

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.763407E-01  -6.143916E-01   2.845186E-01  -1.535933E-01   6.666467E-02  -6.346916E-02
 Sigmas   :   4.884602E-03   9.098465E-03   8.137791E-03   7.619475E-03   7.059612E-03   6.506454E-03
 Shift/esd:          -1.83           1.05          -0.13           0.24           0.04           0.53
 Param.   :           7              8              9             10
 Coeff.   :   2.233388E-02  -6.795042E-03   3.208560E-03  -1.437829E-02
 Sigmas   :   5.831858E-03   5.672195E-03   4.571167E-03   3.366082E-03
 Shift/esd:           0.21           0.08           0.08           0.21
 Background coef. sum(shift/error)**2 :      4.92

 CPU times for matrix build     1.12 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 565:    1143.05 Time:    1.12 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:37 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  3729  4950.5     0.0618 0.0708 0.0860 0.0899 0.0000 0.0000     0   0.286   0.989
 Powder totals     3729  4950.5     0.0618 0.0708 0.0860 0.0899 0.0000 0.0000     0   0.286

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 566 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.9505E+03 ( 1.4563E+01)
 Reduced CHI**2 =  1.339     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.1214
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4652E-03      3.33

 The value of the determinant is  5.2493*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.984gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.081
             Sigmas  :                                        0.425
             Shft/esd:                                        -0.35
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.12
 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  0.353723    0.174
             Sigmas  :                            0.000280    0.075
             Shft/esd:                                0.28    -1.29
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    1.74

 O     (  2) Values  : 1.000  0.307736  0.000000  0.250000    0.110
             Sigmas  :        0.000461                        0.038
             Shft/esd:            0.07                        -0.82
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.68

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      2.42
 Calculated unit cell formula weight:   611.766, density:  4.024gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:38 2012 Page  22


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.037
             Sigmas  :                                        0.261
             Shft/esd:                                        -0.77
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.59

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.074
             Sigmas  :                                        0.305
             Shft/esd:                                         0.73
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.53

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.12
 Calculated unit cell formula weight:   246.436, density:  6.138gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.93615E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.70126                                                                                                       
 Sigmas   :   0.119047                                                                                                       
 Shift/esd:      -1.12                                                                                                       
 Wt. Frac.:    0.14694                                                                                                       
 Sigmas   :   0.877144E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.43081                                                                                                       
 Sigmas   :   0.314342                                                                                                       
 Shift/esd:      -1.40                                                                                                       
 Wt. Frac.:    0.47374                                                                                                       
 Sigmas   :   0.105465E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.1247                                                                                                       
 Sigmas   :   0.584667                                                                                                       
 Shift/esd:      -0.76                                                                                                       
 Wt. Frac.:    0.28570                                                                                                       
 Sigmas   :   0.107254E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.81

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.00651                                                                                                       
 Sigmas   :   0.717402E-01                                                                                                   
 Shift/esd:       2.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      4.08

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.089946  9.089946  9.089946    90.000    90.000    90.000     751.076
 Sigmas   :  0.001862  0.001862  0.001862     0.000     0.000     0.000       0.462
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942166  4.942166  4.942166    90.000    90.000    90.000     120.712
 Sigmas   :  0.000516  0.000516  0.000516     0.000     0.000     0.000       0.038
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744220  4.744220 12.954652    90.000    90.000   120.000     252.514
 Sigmas   :  0.000227  0.000227  0.001132     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588011  3.588011  5.179189    90.000    90.000    90.000      66.676
 Sigmas   :  0.000565  0.000565  0.001288     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    106.19

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.682E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              4.773E+01                                                       
 Shift/esd:                                                   7.86                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.297E+00                                                       
 Shift/esd:                                                  -0.27                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.089E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.464E+00                                                       
 Shift/esd:                                                  21.05                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:38 2012 Page  24


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.925E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.950E+01                                                       
 Shift/esd:                                                  10.22                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    609.55

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.708482E-01  -6.092624E-01   2.845368E-01  -1.519758E-01   6.725853E-02  -6.083891E-02
 Sigmas   :   4.408513E-03   8.209033E-03   7.315878E-03   6.821165E-03   6.299835E-03   5.797328E-03
 Shift/esd:          -1.25           0.62           0.00           0.24           0.09           0.45
 Param.   :           7              8              9             10
 Coeff.   :   2.335924E-02  -6.401295E-03   3.440601E-03  -1.398675E-02
 Sigmas   :   5.187607E-03   5.042878E-03   4.071345E-03   3.005720E-03
 Shift/esd:           0.20           0.08           0.06           0.13
 Background coef. sum(shift/error)**2 :      2.28

 CPU times for matrix build     1.14 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 566:     677.30 Time:    1.14 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:38 2012 Page  25


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  4284.0     0.0575 0.0665 0.0741 0.0802 0.0000 0.0000     0   0.328   0.989
 Powder totals     3729  4284.0     0.0575 0.0665 0.0741 0.0802 0.0000 0.0000     0   0.328

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 567 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2840E+03 ( 6.8141E+00)
 Reduced CHI**2 =  1.158     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.1066
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4369E-03      3.36

 The value of the determinant is  3.5675*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.986gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.006
             Sigmas  :                                        0.381
             Shft/esd:                                        -0.20
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.04
 Calculated unit cell formula weight:   828.800, density: 11.401gm/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  0.353770    0.113
             Sigmas  :                            0.000255    0.067
             Shft/esd:                                0.19    -0.91
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.86

 O     (  2) Values  : 1.000  0.307791  0.000000  0.250000    0.094
             Sigmas  :        0.000428                        0.035
             Shft/esd:            0.13                        -0.45
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.22

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      1.08
 Calculated unit cell formula weight:   611.766, density:  4.023gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:40 2012 Page  26


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.943
             Sigmas  :                                        0.232
             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    4.295
             Sigmas  :                                        0.292
             Shft/esd:                                         0.76
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.57

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.74
 Calculated unit cell formula weight:   246.436, density:  6.137gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.96313E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.62864                                                                                                       
 Sigmas   :   0.101548                                                                                                       
 Shift/esd:      -0.72                                                                                                       
 Wt. Frac.:    0.14472                                                                                                       
 Sigmas   :   0.771769E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.16860                                                                                                       
 Sigmas   :   0.277561                                                                                                       
 Shift/esd:      -0.94                                                                                                       
 Wt. Frac.:    0.47020                                                                                                       
 Sigmas   :   0.964537E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.9290                                                                                                       
 Sigmas   :   0.525406                                                                                                       
 Shift/esd:      -0.37                                                                                                       
 Wt. Frac.:    0.28877                                                                                                       
 Sigmas   :   0.987354E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.54

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.09827                                                                                                       
 Sigmas   :   0.722730E-01                                                                                                   
 Shift/esd:       1.27                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.61

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.086164  9.086164  9.086164    90.000    90.000    90.000     750.139
 Sigmas   :  0.001977  0.001977  0.001977     0.000     0.000     0.000       0.490
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:40 2012 Page  27

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942111  4.942111  4.942111    90.000    90.000    90.000     120.708
 Sigmas   :  0.000473  0.000473  0.000473     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744625  4.744625 12.955737    90.000    90.000   120.000     252.579
 Sigmas   :  0.000222  0.000222  0.001111     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587989  3.587989  5.179733    90.000    90.000    90.000      66.682
 Sigmas   :  0.000578  0.000578  0.001349     0.000     0.000     0.000       0.018
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     88.35

 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  7.409E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.905E+01                                                       
 Shift/esd:                                                   5.85                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              8.490E+00                                                       
 Shift/esd:                                                  -0.28                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.480E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.755E+00                                                       
 Shift/esd:                                                  13.59                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:40 2012 Page  28


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.779E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.320E+01                                                       
 Shift/esd:                                                   7.36                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    273.20

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.680578E-01  -6.071251E-01   2.848759E-01  -1.507754E-01   6.778796E-02  -5.924726E-02
 Sigmas   :   4.151944E-03   7.729630E-03   6.869599E-03   6.386330E-03   5.886026E-03   5.410911E-03
 Shift/esd:          -0.67           0.28           0.05           0.19           0.09           0.29
 Param.   :           7              8              9             10
 Coeff.   :   2.395367E-02  -6.176583E-03   3.597195E-03  -1.386167E-02
 Sigmas   :   4.834361E-03   4.697212E-03   3.798496E-03   2.812304E-03
 Shift/esd:           0.12           0.05           0.04           0.04
 Background coef. sum(shift/error)**2 :      0.68

 CPU times for matrix build     1.14 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 567:     316.86 Time:    1.15 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:40 2012 Page  29


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3989.4     0.0555 0.0647 0.0686 0.0768 0.0000 0.0000     0   0.352   0.988
 Powder totals     3729  3989.4     0.0555 0.0647 0.0686 0.0768 0.0000 0.0000     0   0.352

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 568 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9894E+03 ( 3.3879E+00)
 Reduced CHI**2 =  1.079     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0982
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4126E-03      3.38

 The value of the determinant is  2.5728*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.989gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.983
             Sigmas  :                                        0.360
             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: 11.401gm/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  0.353798    0.076
             Sigmas  :                            0.000244    0.063
             Shft/esd:                                0.11    -0.59
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.36

 O     (  2) Values  : 1.000  0.307844  0.000000  0.250000    0.086
             Sigmas  :        0.000415                        0.034
             Shft/esd:            0.13                        -0.23
 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 :      0.43
 Calculated unit cell formula weight:   611.766, density:  4.022gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:41 2012 Page  30


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.921
             Sigmas  :                                        0.220
             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    4.503
             Sigmas  :                                        0.289
             Shft/esd:                                         0.72
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.52

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.53
 Calculated unit cell formula weight:   246.436, density:  6.137gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.97815E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.58944                                                                                                       
 Sigmas   :   0.935995E-01                                                                                                   
 Shift/esd:      -0.42                                                                                                       
 Wt. Frac.:    0.14344                                                                                                       
 Sigmas   :   0.723539E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.01018                                                                                                       
 Sigmas   :   0.262248                                                                                                       
 Shift/esd:      -0.60                                                                                                       
 Wt. Frac.:    0.46698                                                                                                       
 Sigmas   :   0.931159E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.8730                                                                                                       
 Sigmas   :   0.503804                                                                                                       
 Shift/esd:      -0.11                                                                                                       
 Wt. Frac.:    0.29177                                                                                                       
 Sigmas   :   0.957468E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.55

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.15294                                                                                                       
 Sigmas   :   0.739618E-01                                                                                                   
 Shift/esd:       0.74                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.55

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.082676  9.082676  9.082676    90.000    90.000    90.000     749.275
 Sigmas   :  0.002118  0.002118  0.002118     0.000     0.000     0.000       0.524
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942065  4.942065  4.942065    90.000    90.000    90.000     120.705
 Sigmas   :  0.000452  0.000452  0.000452     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.744910  4.744910 12.956593    90.000    90.000   120.000     252.626
 Sigmas   :  0.000222  0.000222  0.001112     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588119  3.588119  5.179620    90.000    90.000    90.000      66.686
 Sigmas   :  0.000605  0.000605  0.001448     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     55.21

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  8.801E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              7.044E+01                                                       
 Shift/esd:                                                   3.95                                                       
 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 coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              8.103E+00                                                       
 Shift/esd:                                                  -0.33                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.722E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.001E+00                                                       
 Shift/esd:                                                   8.07                                                       
 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:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:41 2012 Page  32


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.446E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.666E+01                                                       
 Shift/esd:                                                   5.00                                                       
 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 :    105.89

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.667502E-01  -6.064075E-01   2.852573E-01  -1.499294E-01   6.814446E-02  -5.833361E-02
 Sigmas   :   4.040003E-03   7.518690E-03   6.670337E-03   6.190185E-03   5.698914E-03   5.235443E-03
 Shift/esd:          -0.32           0.10           0.06           0.14           0.06           0.17
 Param.   :           7              8              9             10
 Coeff.   :   2.425691E-02  -6.035982E-03   3.761416E-03  -1.382409E-02
 Sigmas   :   4.671922E-03   4.537874E-03   3.674600E-03   2.727360E-03
 Shift/esd:           0.06           0.03           0.04           0.01
 Background coef. sum(shift/error)**2 :      0.18

 CPU times for matrix build     1.09 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 568:     131.08 Time:    1.11 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:41 2012 Page  33


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3868.1     0.0546 0.0639 0.0665 0.0756 0.0000 0.0000     0   0.364   0.988
 Powder totals     3729  3868.1     0.0546 0.0639 0.0665 0.0756 0.0000 0.0000     0   0.364

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 569 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8681E+03 ( 1.9784E+00)
 Reduced CHI**2 =  1.046     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0956
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3947E-03      3.40

 The value of the determinant is  1.9962*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.991gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.989
             Sigmas  :                                        0.352
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353812    0.054
             Sigmas  :                            0.000239    0.061
             Shft/esd:                                0.06    -0.37
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 O     (  2) Values  : 1.000  0.307887  0.000000  0.250000    0.083
             Sigmas  :        0.000410                        0.034
             Shft/esd:            0.10                        -0.11
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.17
 Calculated unit cell formula weight:   611.766, density:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:42 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    1.941
             Sigmas  :                                        0.216
             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    4.693
             Sigmas  :                                        0.293
             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 :      0.43
 Calculated unit cell formula weight:   246.436, density:  6.137gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.98629E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.56775                                                                                                       
 Sigmas   :   0.902181E-01                                                                                                   
 Shift/esd:      -0.24                                                                                                       
 Wt. Frac.:    0.14266                                                                                                       
 Sigmas   :   0.703842E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.91039                                                                                                       
 Sigmas   :   0.256791                                                                                                       
 Shift/esd:      -0.39                                                                                                       
 Wt. Frac.:    0.46416                                                                                                       
 Sigmas   :   0.924231E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.8862                                                                                                       
 Sigmas   :   0.500016                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.29455                                                                                                       
 Sigmas   :   0.954406E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.21

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.18665                                                                                                       
 Sigmas   :   0.759245E-01                                                                                                   
 Shift/esd:       0.44                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.20

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.079889  9.079889  9.079889    90.000    90.000    90.000     748.586
 Sigmas   :  0.002250  0.002250  0.002250     0.000     0.000     0.000       0.556
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:42 2012 Page  35

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942031  4.942031  4.942031    90.000    90.000    90.000     120.703
 Sigmas   :  0.000443  0.000443  0.000443     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745092  4.745092 12.957207    90.000    90.000   120.000     252.657
 Sigmas   :  0.000223  0.000223  0.001120     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588299  3.588299  5.179229    90.000    90.000    90.000      66.687
 Sigmas   :  0.000636  0.000636  0.001557     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     28.53

 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  9.844E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              8.065E+01                                                       
 Shift/esd:                                                   2.59                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              7.943E+00                                                       
 Shift/esd:                                                  -0.37                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.864E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.199E+00                                                       
 Shift/esd:                                                   4.59                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:42 2012 Page  36


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  5.932E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.963E+01                                                       
 Shift/esd:                                                   3.28                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     38.70

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.661356E-01  -6.062387E-01   2.855940E-01  -1.493115E-01   6.835420E-02  -5.776876E-02
 Sigmas   :   3.999089E-03   7.439001E-03   6.593320E-03   6.113102E-03   5.624955E-03   5.165250E-03
 Shift/esd:          -0.15           0.02           0.05           0.10           0.04           0.11
 Param.   :           7              8              9             10
 Coeff.   :   2.442765E-02  -5.918943E-03   3.945811E-03  -1.379570E-02
 Sigmas   :   4.605155E-03   4.472154E-03   3.625176E-03   2.695781E-03
 Shift/esd:           0.04           0.03           0.05           0.01
 Background coef. sum(shift/error)**2 :      0.06

 CPU times for matrix build     1.11 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 569:      52.13 Time:    1.11 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:42 2012 Page  37


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3819.9     0.0543 0.0636 0.0657 0.0752 0.0000 0.0000     0   0.369   0.987
 Powder totals     3729  3819.9     0.0543 0.0636 0.0657 0.0752 0.0000 0.0000     0   0.369

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 570 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8199E+03 ( 1.4179E+00)
 Reduced CHI**2 =  1.033     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0955
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3818E-03      3.42

 The value of the determinant is  1.6542*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.993gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.010
             Sigmas  :                                        0.350
             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: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353817    0.039
             Sigmas  :                            0.000237    0.060
             Shft/esd:                                0.02    -0.24
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 O     (  2) Values  : 1.000  0.307918  0.000000  0.250000    0.081
             Sigmas  :        0.000409                        0.034
             Shft/esd:            0.08                        -0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.07
 Calculated unit cell formula weight:   611.766, density:  4.021gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:43 2012 Page  38


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.985
             Sigmas  :                                        0.216
             Shft/esd:                                         0.20
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    4.861
             Sigmas  :                                        0.297
             Shft/esd:                                         0.57
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.32

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.36
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.99025E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.55599                                                                                                       
 Sigmas   :   0.888397E-01                                                                                                   
 Shift/esd:      -0.13                                                                                                       
 Wt. Frac.:    0.14216                                                                                                       
 Sigmas   :   0.696284E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.84704                                                                                                       
 Sigmas   :   0.255249                                                                                                       
 Shift/esd:      -0.25                                                                                                       
 Wt. Frac.:    0.46175                                                                                                       
 Sigmas   :   0.926515E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.9349                                                                                                       
 Sigmas   :   0.503348                                                                                                       
 Shift/esd:       0.10                                                                                                       
 Wt. Frac.:    0.29706                                                                                                       
 Sigmas   :   0.961202E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.09

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.20787                                                                                                       
 Sigmas   :   0.776976E-01                                                                                                   
 Shift/esd:       0.27                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.07

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.077861  9.077861  9.077861    90.000    90.000    90.000     748.084
 Sigmas   :  0.002356  0.002356  0.002356     0.000     0.000     0.000       0.582
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942009  4.942009  4.942009    90.000    90.000    90.000     120.701
 Sigmas   :  0.000440  0.000440  0.000440     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745202  4.745202 12.957616    90.000    90.000   120.000     252.677
 Sigmas   :  0.000225  0.000225  0.001128     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588470  3.588470  5.178792    90.000    90.000    90.000      66.688
 Sigmas   :  0.000666  0.000666  0.001657     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     13.11

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.060E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              8.897E+01                                                       
 Shift/esd:                                                   1.69                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              7.886E+00                                                       
 Shift/esd:                                                  -0.41                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.945E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.341E+00                                                       
 Shift/esd:                                                   2.57                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:43 2012 Page  40


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  6.271E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.196E+01                                                       
 Shift/esd:                                                   2.12                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     14.08

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.658457E-01  -6.062639E-01   2.858645E-01  -1.488439E-01   6.845684E-02  -5.739734E-02
 Sigmas   :   3.987009E-03   7.412654E-03   6.566851E-03   6.086320E-03   5.598821E-03   5.139764E-03
 Shift/esd:          -0.07           0.00           0.04           0.08           0.02           0.07
 Param.   :           7              8              9             10
 Coeff.   :   2.453395E-02  -5.815541E-03   4.133686E-03  -1.375954E-02
 Sigmas   :   4.579497E-03   4.446821E-03   3.607508E-03   2.686288E-03
 Shift/esd:           0.02           0.02           0.05           0.01
 Background coef. sum(shift/error)**2 :      0.02

 CPU times for matrix build     1.09 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 570:      20.98 Time:    1.09 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:43 2012 Page  41


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3800.8     0.0542 0.0635 0.0654 0.0750 0.0000 0.0000     0   0.371   0.987
 Powder totals     3729  3800.8     0.0542 0.0635 0.0654 0.0750 0.0000 0.0000     0   0.371

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 571 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8008E+03 ( 1.1950E+00)
 Reduced CHI**2 =  1.028     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0961
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3730E-03      3.43

 The value of the determinant is  1.4461*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.038
             Sigmas  :                                        0.351
             Shft/esd:                                         0.08
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353819    0.030
             Sigmas  :                            0.000236    0.060
             Shft/esd:                                0.01    -0.16
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.307939  0.000000  0.250000    0.080
             Sigmas  :        0.000410                        0.034
             Shft/esd:            0.05                        -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 :      0.03
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:44 2012 Page  42


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.039
             Sigmas  :                                        0.218
             Shft/esd:                                         0.25
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.008
             Sigmas  :                                        0.302
             Shft/esd:                                         0.49
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.24

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.30
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.99171E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.55000                                                                                                       
 Sigmas   :   0.883401E-01                                                                                                   
 Shift/esd:      -0.07                                                                                                       
 Wt. Frac.:    0.14182                                                                                                       
 Sigmas   :   0.693662E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.80684                                                                                                       
 Sigmas   :   0.255076                                                                                                       
 Shift/esd:      -0.16                                                                                                       
 Wt. Frac.:    0.45972                                                                                                       
 Sigmas   :   0.930756E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.0007                                                                                                       
 Sigmas   :   0.509058                                                                                                       
 Shift/esd:       0.13                                                                                                       
 Wt. Frac.:    0.29929                                                                                                       
 Sigmas   :   0.970454E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.05

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.22127                                                                                                       
 Sigmas   :   0.790754E-01                                                                                                   
 Shift/esd:       0.17                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.03

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.076465  9.076465  9.076465    90.000    90.000    90.000     747.739
 Sigmas   :  0.002436  0.002436  0.002436     0.000     0.000     0.000       0.602
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:44 2012 Page  43

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941995  4.941995  4.941995    90.000    90.000    90.000     120.700
 Sigmas   :  0.000439  0.000439  0.000439     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745265  4.745265 12.957874    90.000    90.000   120.000     252.688
 Sigmas   :  0.000226  0.000226  0.001134     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588610  3.588610  5.178409    90.000    90.000    90.000      66.688
 Sigmas   :  0.000691  0.000691  0.001738     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      5.64

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.113E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.533E+01                                                       
 Shift/esd:                                                   1.11                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              7.871E+00                                                       
 Shift/esd:                                                  -0.44                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.991E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.433E+00                                                       
 Shift/esd:                                                   1.42                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:44 2012 Page  44


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  6.499E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.366E+01                                                       
 Shift/esd:                                                   1.36                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      5.30

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.657127E-01  -6.063446E-01   2.860715E-01  -1.484778E-01   6.848886E-02  -5.714409E-02
 Sigmas   :   3.984707E-03   7.404982E-03   6.558967E-03   6.078522E-03   5.590895E-03   5.131460E-03
 Shift/esd:          -0.03          -0.01           0.03           0.06           0.01           0.05
 Param.   :           7              8              9             10
 Coeff.   :   2.460220E-02  -5.725628E-03   4.313960E-03  -1.371560E-02
 Sigmas   :   4.570071E-03   4.437440E-03   3.601960E-03   2.684640E-03
 Shift/esd:           0.01           0.02           0.05           0.02
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.09 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 571:       8.92 Time:    1.09 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:44 2012 Page  45


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3792.8     0.0541 0.0634 0.0653 0.0749 0.0000 0.0000     0   0.372   0.987
 Powder totals     3729  3792.8     0.0541 0.0634 0.0653 0.0749 0.0000 0.0000     0   0.372

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 572 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7928E+03 ( 1.1019E+00)
 Reduced CHI**2 =  1.026     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0967
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3669E-03      3.44

 The value of the determinant is  1.3144*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.066
             Sigmas  :                                        0.352
             Shft/esd:                                         0.08
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353819    0.024
             Sigmas  :                            0.000236    0.059
             Shft/esd:                                0.00    -0.11
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.307953  0.000000  0.250000    0.080
             Sigmas  :        0.000410                        0.034
             Shft/esd:            0.03                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:45 2012 Page  46


 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.096
             Sigmas  :                                        0.221
             Shft/esd:                                         0.26
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.134
             Sigmas  :                                        0.306
             Shft/esd:                                         0.41
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.17

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.24
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.99176E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.54730                                                                                                       
 Sigmas   :   0.882497E-01                                                                                                   
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.14158                                                                                                       
 Sigmas   :   0.693180E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.78110                                                                                                       
 Sigmas   :   0.255431                                                                                                       
 Shift/esd:      -0.10                                                                                                       
 Wt. Frac.:    0.45800                                                                                                       
 Sigmas   :   0.935058E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.0718                                                                                                       
 Sigmas   :   0.515379                                                                                                       
 Shift/esd:       0.14                                                                                                       
 Wt. Frac.:    0.30124                                                                                                       
 Sigmas   :   0.979817E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.03

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.22982                                                                                                       
 Sigmas   :   0.801017E-01                                                                                                   
 Shift/esd:       0.11                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.075532  9.075532  9.075532    90.000    90.000    90.000     747.509
 Sigmas   :  0.002494  0.002494  0.002494     0.000     0.000     0.000       0.616
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:45 2012 Page  47

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941986  4.941986  4.941986    90.000    90.000    90.000     120.699
 Sigmas   :  0.000439  0.000439  0.000439     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745302  4.745302 12.958034    90.000    90.000   120.000     252.695
 Sigmas   :  0.000227  0.000227  0.001138     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588717  3.588717  5.178105    90.000    90.000    90.000      66.688
 Sigmas   :  0.000710  0.000710  0.001801     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.36

 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  1.150E+03  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.000E+02                                                       
 Shift/esd:                                                   0.74                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              7.874E+00                                                       
 Shift/esd:                                                  -0.46                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.017E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.490E+00                                                       
 Shift/esd:                                                   0.79                                                       
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:49:45 2012 Page  48


 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  6.651E+02  7.451E+00  0.000E+00  4.410E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.485E+01                                                       
 Shift/esd:                                                   0.88                                                       
 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 :      2.15

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.656585E-01  -6.064343E-01   2.862293E-01  -1.481852E-01   6.847975E-02  -5.696715E-02
 Sigmas   :   3.985299E-03   7.403011E-03   6.557059E-03   6.077061E-03   5.589035E-03   5.129027E-03
 Shift/esd:          -0.01          -0.01           0.02           0.05           0.00           0.03
 Param.   :           7              8              9             10
 Coeff.   :   2.464646E-02  -5.648611E-03   4.479371E-03  -1.366769E-02
 Sigmas   :   4.566571E-03   4.433988E-03   3.600672E-03   2.685376E-03
 Shift/esd:           0.01           0.02           0.05           0.02
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.09 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 572:       4.17 Time:    1.09 sec

----------------------------------------------
     Archiving SOD_40TNS_FL.EXP as SOD_40TNS_FL.O07
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 16:50:23 2012 Page   1


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

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

 The experiment file is: SOD_40TNS_FL.EXP
 The last history record is :
     HSTRY225 EXPGUI 1219 1219 (5 changes) -- 11/12/12 16:50:23                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:23 2012 Page   2


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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:23 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 3.1   7

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3538   8 0.0   9
 O       2 O          18 2(100)  1.0000   0 0.3080   A 0.0000   0 0.2500   0 0.1   B

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:23 2012 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 2.1   C
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 5.1   D
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.075532   9.075532   9.075532   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   :   1.21410E-02   E   1.21410E-02   F   1.21410E-02  10  -2.95463E-10   0  -2.95463E-10   0  -2.95463E-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   
    4.941986   4.941986   4.941986   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   :   4.09446E-02  11   4.09446E-02  12   4.09446E-02  13  -9.96426E-10   0  -9.96426E-10   0  -9.96426E-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   
    4.745302   4.745302  12.958034   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   :   5.92122E-02  14   5.92122E-02  15   5.95555E-03  16   5.92122E-02  17  -7.91544E-10   0  -7.91544E-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   
    3.588717   3.588717   5.178105   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   :   7.76464E-02  18   7.76464E-02  19   3.72957E-02  1A  -1.88960E-09   0  -1.30960E-09   0  -1.30960E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:23 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    1.5473      1B
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.7811      1C
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    11.072      1D
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.2298      1E
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:23 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 16:50:23 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 1.150E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:23 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 4.017E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 6.651E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.86566E+00  1F-0.60643E+00  20 0.28623E+00  21-0.14818E+00  22 0.68480E-01  23-0.56967E-01  24
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.24647E-01  25-0.56486E-02  26 0.44794E-02  27-0.13668E-01  28

 The constraint matrix has     40 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:23 2012 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3789.1     0.0541 0.0633 0.0652 0.0748 0.0000 0.0000     0   0.372   0.987
 Powder totals     3729  3789.1     0.0541 0.0633 0.0652 0.0748 0.0000 0.0000     0   0.372

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 573 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7891E+03 ( 1.0591E+00)
 Reduced CHI**2 =  1.025     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0971
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4193E-03      3.38

 The value of the determinant is  1.1876*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.144659  0.132565  0.453575    0.570
             Sigmas  :        0.002586  0.002651  0.001743         
             Shft/esd:           -2.89     -2.99      6.22         
 O1       moved  0.14A     sum(shift/e.s.d)**2 :   55.97

 NA    (  5) Values  : 1.000  0.182332  0.182332  0.182332    2.567
             Sigmas  :        0.002960  0.002960  0.002960         
             Shft/esd:            0.60      0.60      0.60         
 Na1      moved  0.03A     sum(shift/e.s.d)**2 :    1.08

 Maximum atom shift:   0.14
 Atomic parameter sum(shift/error)**2 for phase 1 :     57.06
 Calculated unit cell formula weight:   898.304, density:  1.996gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.946
             Sigmas  :                                        0.353
             Shft/esd:                                        -0.34
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.11
 Calculated unit cell formula weight:   828.800, density: 11.402gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353773   -0.004
             Sigmas  :                            0.000237    0.059
             Shft/esd:                               -0.19    -0.47
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.26

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:25 2012 Page  10

 O     (  2) Values  : 1.000  0.307896  0.000000  0.250000    0.107
             Sigmas  :        0.000411                        0.034
             Shft/esd:           -0.14                         0.79
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.64

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.90
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.986
             Sigmas  :                                        0.234
             Shft/esd:                                        -0.47
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.22

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.544
             Sigmas  :                                        0.314
             Shft/esd:                                         1.30
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.70

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.92
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.96447E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.50008                                                                                                       
 Sigmas   :   0.882473E-01                                                                                                   
 Shift/esd:      -0.54                                                                                                       
 Wt. Frac.:    0.13348                                                                                                       
 Sigmas   :   0.680443E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.02809                                                                                                       
 Sigmas   :   0.241412                                                                                                       
 Shift/esd:       1.02                                                                                                       
 Wt. Frac.:    0.46162                                                                                                       
 Sigmas   :   0.853682E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6577                                                                                                       
 Sigmas   :   0.485291                                                                                                       
 Shift/esd:       1.21                                                                                                       
 Wt. Frac.:    0.30845                                                                                                       
 Sigmas   :   0.887964E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.79

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.15860                                                                                                       
 Sigmas   :   0.770998E-01                                                                                                   
 Shift/esd:      -0.92                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.85
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:25 2012 Page  11


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.074389  9.074389  9.074389    90.000    90.000    90.000     747.227
 Sigmas   :  0.002535  0.002535  0.002535     0.000     0.000     0.000       0.626
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941814  4.941814  4.941814    90.000    90.000    90.000     120.687
 Sigmas   :  0.000437  0.000437  0.000437     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745335  4.745335 12.958058    90.000    90.000   120.000     252.700
 Sigmas   :  0.000227  0.000227  0.001143     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589066  3.589066  5.177287    90.000    90.000    90.000      66.691
 Sigmas   :  0.000680  0.000680  0.001702     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      7.59

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.684979E-01  -6.087233E-01   2.856987E-01  -1.514811E-01   6.731398E-02  -5.889171E-02
 Sigmas   :   4.176764E-03   7.593551E-03   6.823467E-03   6.225510E-03   5.726996E-03   5.160636E-03
 Shift/esd:           0.68          -0.30          -0.08          -0.53          -0.20          -0.37
 Param.   :           7              8              9             10
 Coeff.   :   2.227022E-02  -6.803271E-03   4.799926E-03  -8.275315E-03
 Sigmas   :   4.623139E-03   4.484369E-03   3.631393E-03   2.698487E-03
 Shift/esd:          -0.51          -0.26           0.09           2.00
 Background coef. sum(shift/error)**2 :      5.35

 CPU times for matrix build     1.11 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 573:     249.57 Time:    1.11 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:25 2012 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3695.0     0.0534 0.0629 0.0646 0.0746 0.0000 0.0000     0   0.382   0.986
 Powder totals     3729  3695.0     0.0534 0.0629 0.0646 0.0746 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 574 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6950E+03 (-3.4631E-02)
 Reduced CHI**2 = 0.9992     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0901
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4080E-03      3.39

 The value of the determinant is  1.2108*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.139888  0.137339  0.455889    0.570
             Sigmas  :        0.002498  0.002354  0.001752         
             Shft/esd:           -1.91      2.03      1.32         
 O1       moved  0.06A     sum(shift/e.s.d)**2 :    9.50

 NA    (  5) Values  : 1.000  0.189391  0.189391  0.189391    2.567
             Sigmas  :        0.003056  0.003056  0.003056         
             Shft/esd:            2.31      2.31      2.31         
 Na1      moved  0.11A     sum(shift/e.s.d)**2 :   16.00

 Maximum atom shift:   0.11
 Atomic parameter sum(shift/error)**2 for phase 1 :     25.50
 Calculated unit cell formula weight:   898.304, density:  1.996gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.934
             Sigmas  :                                        0.358
             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: 11.404gm/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  0.353729   -0.022
             Sigmas  :                            0.000234    0.058
             Shft/esd:                               -0.19    -0.32
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.13

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:26 2012 Page  13

 O     (  2) Values  : 1.000  0.307864  0.000000  0.250000    0.111
             Sigmas  :        0.000410                        0.034
             Shft/esd:           -0.08                         0.14
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.16
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.917
             Sigmas  :                                        0.220
             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    5.674
             Sigmas  :                                        0.313
             Shft/esd:                                         0.42
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.17

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

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.93769E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.60675                                                                                                       
 Sigmas   :   0.882079E-01                                                                                                   
 Shift/esd:       1.21                                                                                                       
 Wt. Frac.:    0.13901                                                                                                       
 Sigmas   :   0.657043E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.21676                                                                                                       
 Sigmas   :   0.252020                                                                                                       
 Shift/esd:       0.75                                                                                                       
 Wt. Frac.:    0.46085                                                                                                       
 Sigmas   :   0.867685E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.9099                                                                                                       
 Sigmas   :   0.506933                                                                                                       
 Shift/esd:       0.50                                                                                                       
 Wt. Frac.:    0.30637                                                                                                       
 Sigmas   :   0.904520E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.27

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.09852                                                                                                       
 Sigmas   :   0.753309E-01                                                                                                   
 Shift/esd:      -0.80                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.64
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:26 2012 Page  14


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.074950  9.074950  9.074950    90.000    90.000    90.000     747.365
 Sigmas   :  0.002609  0.002609  0.002609     0.000     0.000     0.000       0.645
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941837  4.941837  4.941837    90.000    90.000    90.000     120.688
 Sigmas   :  0.000453  0.000453  0.000453     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745381  4.745381 12.958186    90.000    90.000   120.000     252.707
 Sigmas   :  0.000224  0.000224  0.001131     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588938  3.588938  5.177492    90.000    90.000    90.000      66.689
 Sigmas   :  0.000676  0.000676  0.001690     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.48

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.735054E-01  -5.959862E-01   2.945591E-01  -1.421443E-01   7.450987E-02  -5.239598E-02
 Sigmas   :   4.155638E-03   7.514007E-03   6.844942E-03   6.164695E-03   5.691873E-03   5.115419E-03
 Shift/esd:           1.20           1.70           1.29           1.51           1.26           1.27
 Param.   :           7              8              9             10
 Coeff.   :   2.741381E-02  -3.040395E-03   6.218078E-03  -1.052417E-02
 Sigmas   :   4.579983E-03   4.430127E-03   3.570721E-03   2.637296E-03
 Shift/esd:           1.12           0.85           0.40          -0.85
 Background coef. sum(shift/error)**2 :     14.37

 CPU times for matrix build     1.09 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 574:      78.97 Time:    1.11 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:26 2012 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3652.8     0.0531 0.0626 0.0646 0.0748 0.0000 0.0000     0   0.386   0.986
 Powder totals     3729  3652.8     0.0531 0.0626 0.0646 0.0748 0.0000 0.0000     0   0.386

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 575 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6528E+03 (-5.2571E-01)
 Reduced CHI**2 = 0.9878     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0888
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3819E-03      3.42

 The value of the determinant is  1.1123*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.121334  0.155890  0.458690    0.570
             Sigmas  :        0.009474  0.009128  0.001780         
             Shft/esd:           -1.96      2.03      1.57         
 O1       moved  0.24A     sum(shift/e.s.d)**2 :   10.44

 NA    (  5) Values  : 1.000  0.195804  0.195804  0.195804    2.567
             Sigmas  :        0.003097  0.003097  0.003097         
             Shft/esd:            2.07      2.07      2.07         
 Na1      moved  0.10A     sum(shift/e.s.d)**2 :   12.87

 Maximum atom shift:   0.24
 Atomic parameter sum(shift/error)**2 for phase 1 :     23.31
 Calculated unit cell formula weight:   898.304, density:  1.996gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.924
             Sigmas  :                                        0.340
             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: 11.403gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353738   -0.042
             Sigmas  :                            0.000234    0.057
             Shft/esd:                                0.04    -0.34
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.12

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:27 2012 Page  16

 O     (  2) Values  : 1.000  0.307778  0.000000  0.250000    0.116
             Sigmas  :        0.000409                        0.034
             Shft/esd:           -0.21                         0.15
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.18
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.858
             Sigmas  :                                        0.216
             Shft/esd:                                        -0.27
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.782
             Sigmas  :                                        0.316
             Shft/esd:                                         0.34
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.19
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.94050E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.59995                                                                                                       
 Sigmas   :   0.901242E-01                                                                                                   
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.13883                                                                                                       
 Sigmas   :   0.673463E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.19077                                                                                                       
 Sigmas   :   0.252081                                                                                                       
 Shift/esd:      -0.10                                                                                                       
 Wt. Frac.:    0.46057                                                                                                       
 Sigmas   :   0.870955E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.8811                                                                                                       
 Sigmas   :   0.510518                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Wt. Frac.:    0.30655                                                                                                       
 Sigmas   :   0.913414E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.11398                                                                                                       
 Sigmas   :   0.711566E-01                                                                                                   
 Shift/esd:       0.22                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.05
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:27 2012 Page  17


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.075377  9.075377  9.075377    90.000    90.000    90.000     747.471
 Sigmas   :  0.002593  0.002593  0.002593     0.000     0.000     0.000       0.641
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941847  4.941847  4.941847    90.000    90.000    90.000     120.689
 Sigmas   :  0.000432  0.000432  0.000432     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745414  4.745414 12.958344    90.000    90.000   120.000     252.713
 Sigmas   :  0.000223  0.000223  0.001126     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588782  3.588782  5.177971    90.000    90.000    90.000      66.689
 Sigmas   :  0.000681  0.000681  0.001699     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.40

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.784433E-01  -5.840057E-01   3.050862E-01  -1.328305E-01   8.288589E-02  -4.456620E-02
 Sigmas   :   4.623543E-03   8.298600E-03   7.818925E-03   6.816418E-03   6.317066E-03   5.565595E-03
 Shift/esd:           1.07           1.44           1.35           1.37           1.33           1.41
 Param.   :           7              8              9             10
 Coeff.   :   3.289216E-02   6.254595E-04   8.673863E-03  -8.756009E-03
 Sigmas   :   4.893847E-03   4.573891E-03   3.623338E-03   2.625147E-03
 Shift/esd:           1.12           0.80           0.68           0.67
 Background coef. sum(shift/error)**2 :     13.45

 CPU times for matrix build     1.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 575:      74.75 Time:    1.03 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:27 2012 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3905.3     0.0549 0.0649 0.0668 0.0775 0.0000 0.0000     0   0.363   0.987
 Powder totals     3729  3905.3     0.0549 0.0649 0.0668 0.0775 0.0000 0.0000     0   0.363

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 576 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9053E+03 ( 2.4104E+00)
 Reduced CHI**2 =  1.056     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0924
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4240E-03      3.37

 The value of the determinant is  7.5909*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.132587  0.151050  0.455826    0.570
             Sigmas  :        0.002093  0.001956  0.002337         
             Shft/esd:            5.38     -2.47     -1.23         
 O1       moved  0.11A     sum(shift/e.s.d)**2 :   36.53

 NA    (  5) Values  : 1.000  0.200500  0.200500  0.200500    2.567
             Sigmas  :        0.003811  0.003811  0.003811         
             Shft/esd:            1.23      1.23      1.23         
 Na1      moved  0.07A     sum(shift/e.s.d)**2 :    4.56

 Maximum atom shift:   0.11
 Atomic parameter sum(shift/error)**2 for phase 1 :     41.09
 Calculated unit cell formula weight:   898.304, density:  1.996gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.860
             Sigmas  :                                        0.350
             Shft/esd:                                        -0.18
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.03
 Calculated unit cell formula weight:   828.800, density: 11.403gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353822   -0.057
             Sigmas  :                            0.000242    0.058
             Shft/esd:                                0.35    -0.27
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.19

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:28 2012 Page  19

 O     (  2) Values  : 1.000  0.307989  0.000000  0.250000    0.107
             Sigmas  :        0.000421                        0.035
             Shft/esd:            0.50                        -0.28
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.32

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.52
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.803
             Sigmas  :                                        0.219
             Shft/esd:                                        -0.25
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.939
             Sigmas  :                                        0.327
             Shft/esd:                                         0.48
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.23

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.29
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.91934E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.68568                                                                                                       
 Sigmas   :   0.936444E-01                                                                                                   
 Shift/esd:       0.92                                                                                                       
 Wt. Frac.:    0.14298                                                                                                       
 Sigmas   :   0.680732E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.31056                                                                                                       
 Sigmas   :   0.260571                                                                                                       
 Shift/esd:       0.46                                                                                                       
 Wt. Frac.:    0.45771                                                                                                       
 Sigmas   :   0.884704E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.1873                                                                                                       
 Sigmas   :   0.523075                                                                                                       
 Shift/esd:       0.59                                                                                                       
 Wt. Frac.:    0.30737                                                                                                       
 Sigmas   :   0.913738E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.39

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.06271                                                                                                       
 Sigmas   :   0.753181E-01                                                                                                   
 Shift/esd:      -0.68                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.46
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:28 2012 Page  20


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.078157  9.078157  9.078157    90.000    90.000    90.000     748.158
 Sigmas   :  0.002944  0.002944  0.002944     0.000     0.000     0.000       0.728
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941904  4.941904  4.941904    90.000    90.000    90.000     120.693
 Sigmas   :  0.000445  0.000445  0.000445     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745421  4.745421 12.958300    90.000    90.000   120.000     252.713
 Sigmas   :  0.000230  0.000230  0.001153     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589033  3.589033  5.177903    90.000    90.000    90.000      66.697
 Sigmas   :  0.000703  0.000703  0.001750     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     11.95

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.774341E-01  -5.830347E-01   3.030565E-01  -1.311984E-01   8.221329E-02  -4.499392E-02
 Sigmas   :   4.201812E-03   7.706422E-03   6.940429E-03   6.353729E-03   5.815919E-03   5.254424E-03
 Shift/esd:          -0.24           0.13          -0.29           0.26          -0.12          -0.08
 Param.   :           7              8              9             10
 Coeff.   :   3.329732E-02   4.671641E-04   6.358025E-03  -1.066956E-02
 Sigmas   :   4.695781E-03   4.541120E-03   3.664233E-03   2.694780E-03
 Shift/esd:           0.09          -0.03          -0.63          -0.71
 Background coef. sum(shift/error)**2 :      1.16

 CPU times for matrix build     1.05 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 576:     162.77 Time:    1.05 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:28 2012 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3712.7     0.0535 0.0630 0.0653 0.0758 0.0000 0.0000     0   0.380   0.987
 Powder totals     3729  3712.7     0.0535 0.0630 0.0653 0.0758 0.0000 0.0000     0   0.380

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 577 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7127E+03 ( 1.7148E-01)
 Reduced CHI**2 =  1.004     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0922
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4345E-03      3.36

 The value of the determinant is  8.3981*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.137178  0.146399  0.461405    0.570
             Sigmas  :        0.002319  0.002279  0.002186         
             Shft/esd:            1.98     -2.04      2.55         
 O1       moved  0.08A     sum(shift/e.s.d)**2 :   14.60

 NA    (  5) Values  : 1.000  0.208222  0.208222  0.208222    2.567
             Sigmas  :        0.003733  0.003733  0.003733         
             Shft/esd:            2.07      2.07      2.07         
 Na1      moved  0.12A     sum(shift/e.s.d)**2 :   12.84

 Maximum atom shift:   0.12
 Atomic parameter sum(shift/error)**2 for phase 1 :     27.43
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.802
             Sigmas  :                                        0.327
             Shft/esd:                                        -0.18
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.03
 Calculated unit cell formula weight:   828.800, density: 11.403gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353806   -0.075
             Sigmas  :                            0.000235    0.056
             Shft/esd:                               -0.07    -0.32
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.11

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:29 2012 Page  22

 O     (  2) Values  : 1.000  0.307785  0.000000  0.250000    0.112
             Sigmas  :        0.000412                        0.034
             Shft/esd:           -0.49                         0.14
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.27

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.37
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.815
             Sigmas  :                                        0.209
             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    5.998
             Sigmas  :                                        0.322
             Shft/esd:                                         0.18
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.04
 Calculated unit cell formula weight:   246.436, density:  6.135gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.96690E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.54471                                                                                                       
 Sigmas   :   0.923567E-01                                                                                                   
 Shift/esd:      -1.53                                                                                                       
 Wt. Frac.:    0.13780                                                                                                       
 Sigmas   :   0.710371E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.96966                                                                                                       
 Sigmas   :   0.256910                                                                                                       
 Shift/esd:      -1.33                                                                                                       
 Wt. Frac.:    0.45894                                                                                                       
 Sigmas   :   0.915317E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.5573                                                                                                       
 Sigmas   :   0.523266                                                                                                       
 Shift/esd:      -1.20                                                                                                       
 Wt. Frac.:    0.30656                                                                                                       
 Sigmas   :   0.962484E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      5.54

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.17440                                                                                                       
 Sigmas   :   0.709663E-01                                                                                                   
 Shift/esd:       1.57                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.48
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:29 2012 Page  23


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.078091  9.078091  9.078091    90.000    90.000    90.000     748.141
 Sigmas   :  0.002738  0.002738  0.002738     0.000     0.000     0.000       0.677
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941880  4.941880  4.941880    90.000    90.000    90.000     120.691
 Sigmas   :  0.000419  0.000419  0.000419     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745466  4.745466 12.958356    90.000    90.000   120.000     252.719
 Sigmas   :  0.000225  0.000225  0.001134     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588989  3.588989  5.178370    90.000    90.000    90.000      66.702
 Sigmas   :  0.000682  0.000682  0.001710     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.86

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.707129E-01  -5.954704E-01   2.922495E-01  -1.425323E-01   7.460588E-02  -5.085120E-02
 Sigmas   :   3.989400E-03   7.340548E-03   6.598515E-03   6.034610E-03   5.557080E-03   5.066258E-03
 Shift/esd:          -1.68          -1.69          -1.64          -1.88          -1.37          -1.16
 Param.   :           7              8              9             10
 Coeff.   :   2.770662E-02  -3.719693E-03   5.002487E-03  -1.040353E-02
 Sigmas   :   4.525855E-03   4.412168E-03   3.571144E-03   2.641096E-03
 Shift/esd:          -1.24          -0.95          -0.38           0.10
 Background coef. sum(shift/error)**2 :     17.71

 CPU times for matrix build     1.09 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 577:     103.48 Time:    1.09 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:29 2012 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3603.5     0.0527 0.0617 0.0637 0.0730 0.0000 0.0000     0   0.392   0.987
 Powder totals     3729  3603.5     0.0527 0.0617 0.0637 0.0730 0.0000 0.0000     0   0.392

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 578 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6035E+03 (-1.0988E+00)
 Reduced CHI**2 = 0.9744     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0874
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4451E-03      3.35

 The value of the determinant is  8.3112*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.144716  0.143967  0.464922    0.570
             Sigmas  :        0.002794  0.002847  0.001805         
             Shft/esd:            2.70     -0.85      1.95         
 O1       moved  0.08A     sum(shift/e.s.d)**2 :   11.80

 NA    (  5) Values  : 1.000  0.217230  0.217230  0.217230    2.567
             Sigmas  :        0.003466  0.003466  0.003466         
             Shft/esd:            2.60      2.60      2.60         
 Na1      moved  0.14A     sum(shift/e.s.d)**2 :   20.26

 Maximum atom shift:   0.14
 Atomic parameter sum(shift/error)**2 for phase 1 :     32.06
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.730
             Sigmas  :                                        0.328
             Shft/esd:                                        -0.22
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.05
 Calculated unit cell formula weight:   828.800, density: 11.403gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353798   -0.082
             Sigmas  :                            0.000229    0.054
             Shft/esd:                               -0.03    -0.11
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:30 2012 Page  25

 O     (  2) Values  : 1.000  0.307593  0.000000  0.250000    0.123
             Sigmas  :        0.000401                        0.034
             Shft/esd:           -0.48                         0.34
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.34

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.36
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.840
             Sigmas  :                                        0.207
             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    6.057
             Sigmas  :                                        0.318
             Shft/esd:                                         0.19
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.05
 Calculated unit cell formula weight:   246.436, density:  6.135gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10034                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.49266                                                                                                       
 Sigmas   :   0.831805E-01                                                                                                   
 Shift/esd:      -0.63                                                                                                       
 Wt. Frac.:    0.13819                                                                                                       
 Sigmas   :   0.663672E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.68758                                                                                                       
 Sigmas   :   0.233499                                                                                                       
 Shift/esd:      -1.21                                                                                                       
 Wt. Frac.:    0.45701                                                                                                       
 Sigmas   :   0.866432E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.0598                                                                                                       
 Sigmas   :   0.482802                                                                                                       
 Shift/esd:      -1.03                                                                                                       
 Wt. Frac.:    0.30445                                                                                                       
 Sigmas   :   0.924422E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      2.91

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.27183                                                                                                       
 Sigmas   :   0.713726E-01                                                                                                   
 Shift/esd:       1.37                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.86
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:30 2012 Page  26


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.077752  9.077752  9.077752    90.000    90.000    90.000     748.057
 Sigmas   :  0.002501  0.002501  0.002501     0.000     0.000     0.000       0.618
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941877  4.941877  4.941877    90.000    90.000    90.000     120.691
 Sigmas   :  0.000425  0.000425  0.000425     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745506  4.745506 12.958367    90.000    90.000   120.000     252.724
 Sigmas   :  0.000221  0.000221  0.001112     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589155  3.589155  5.178505    90.000    90.000    90.000      66.710
 Sigmas   :  0.000679  0.000679  0.001683     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.13

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.690472E-01  -5.999752E-01   2.917420E-01  -1.444323E-01   7.514038E-02  -5.023647E-02
 Sigmas   :   3.890168E-03   7.195487E-03   6.435535E-03   5.914387E-03   5.443218E-03   4.997330E-03
 Shift/esd:          -0.43          -0.63          -0.08          -0.32           0.10           0.12
 Param.   :           7              8              9             10
 Coeff.   :   2.796403E-02  -5.319101E-03   2.418747E-03  -1.184535E-02
 Sigmas   :   4.450958E-03   4.343663E-03   3.530687E-03   2.595816E-03
 Shift/esd:           0.06          -0.37          -0.73          -0.56
 Background coef. sum(shift/error)**2 :      1.69

 CPU times for matrix build     1.11 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 578:      82.99 Time:    1.11 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:30 2012 Page  27


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3551.4     0.0524 0.0610 0.0629 0.0716 0.0000 0.0000     0   0.398   0.987
 Powder totals     3729  3551.4     0.0524 0.0610 0.0629 0.0716 0.0000 0.0000     0   0.398

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 579 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5514E+03 (-1.7052E+00)
 Reduced CHI**2 = 0.9603     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0867
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3995E-03      3.40

 The value of the determinant is  3.3351*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
 O-2   (  2) Values  : 1.000  0.116657  0.176638  0.467995    0.570
             Sigmas  :        0.017208  0.016913  0.001597         
             Shft/esd:           -1.63      1.93      1.92         
 O1       moved  0.39A     sum(shift/e.s.d)**2 :   10.09

 NA    (  5) Values  : 1.000  0.226496  0.226496  0.226496    2.567
             Sigmas  :        0.003197  0.003197  0.003197         
             Shft/esd:            2.90      2.90      2.90         
 Na1      moved  0.15A     sum(shift/e.s.d)**2 :   25.19

 Maximum atom shift:   0.39
 Atomic parameter sum(shift/error)**2 for phase 1 :     35.29
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.719
             Sigmas  :                                        0.315
             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: 11.403gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353760   -0.071
             Sigmas  :                            0.000228    0.054
             Shft/esd:                               -0.17     0.19
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.06

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:31 2012 Page  28

 O     (  2) Values  : 1.000  0.307380  0.000000  0.250000    0.132
             Sigmas  :        0.000397                        0.034
             Shft/esd:           -0.54                         0.26
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.35

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.42
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    1.857
             Sigmas  :                                        0.207
             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    6.102
             Sigmas  :                                        0.318
             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:  6.134gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10830                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.37098                                                                                                       
 Sigmas   :   0.776182E-01                                                                                                   
 Shift/esd:      -1.57                                                                                                       
 Wt. Frac.:    0.13699                                                                                                       
 Sigmas   :   0.669331E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.13774                                                                                                       
 Sigmas   :   0.216105                                                                                                       
 Shift/esd:      -2.54                                                                                                       
 Wt. Frac.:    0.45270                                                                                                       
 Sigmas   :   0.872353E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.1650                                                                                                       
 Sigmas   :   0.459037                                                                                                       
 Shift/esd:      -1.95                                                                                                       
 Wt. Frac.:    0.30201                                                                                                       
 Sigmas   :   0.951948E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     12.73

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.46864                                                                                                       
 Sigmas   :   0.715835E-01                                                                                                   
 Shift/esd:       2.75                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      7.56
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:31 2012 Page  29


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.077063  9.077063  9.077063    90.000    90.000    90.000     747.887
 Sigmas   :  0.002373  0.002373  0.002373     0.000     0.000     0.000       0.586
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.941891  4.941891  4.941891    90.000    90.000    90.000     120.692
 Sigmas   :  0.000415  0.000415  0.000415     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745534  4.745534 12.958360    90.000    90.000   120.000     252.727
 Sigmas   :  0.000219  0.000219  0.001104     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589290  3.589290  5.178576    90.000    90.000    90.000      66.716
 Sigmas   :  0.000686  0.000686  0.001686     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.53

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.782071E-01  -5.790837E-01   3.148555E-01  -1.259562E-01   9.380703E-02  -3.300157E-02
 Sigmas   :   5.247538E-03   9.884146E-03   9.297544E-03   8.115769E-03   7.423633E-03   6.592751E-03
 Shift/esd:           1.75           2.11           2.49           2.28           2.51           2.61
 Param.   :           7              8              9             10
 Coeff.   :   4.110901E-02   2.114112E-03   7.348104E-03  -8.467179E-03
 Sigmas   :   5.549254E-03   4.926483E-03   3.897279E-03   2.725311E-03
 Shift/esd:           2.37           1.51           1.26           1.24
 Background coef. sum(shift/error)**2 :     43.06

 CPU times for matrix build     1.11 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 579:     139.66 Time:    1.11 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:31 2012 Page  30


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  4664.7     0.0600 0.0727 0.0750 0.0846 0.0000 0.0000     0   0.306   0.987
 Powder totals     3729  4664.7     0.0600 0.0727 0.0750 0.0846 0.0000 0.0000     0   0.306

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 580 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.6647E+03 ( 1.1240E+01)
 Reduced CHI**2 =  1.261     for   31 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0909
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4623E-03      3.34

 The value of the determinant is  9.7392*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    0.570
             Sigmas  :        0.001983  0.001790  0.002079         
             Shft/esd:            8.01     -2.72     -0.83         
 O1       moved  0.15A     sum(shift/e.s.d)**2 :   72.20

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739    2.567
             Sigmas  :        0.004336  0.004336  0.004336         
             Shft/esd:            1.21      1.21      1.21         
 Na1      moved  0.08A     sum(shift/e.s.d)**2 :    4.39

 Maximum atom shift:   0.15
 Atomic parameter sum(shift/error)**2 for phase 1 :     76.58
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.760
             Sigmas  :                                        0.361
             Shft/esd:                                         0.11
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.403gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353637   -0.050
             Sigmas  :                            0.000262    0.063
             Shft/esd:                               -0.47     0.33
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.33

1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:32 2012 Page  31

 O     (  2) Values  : 1.000  0.307059  0.000000  0.250000    0.067
             Sigmas  :        0.000452                        0.039
             Shft/esd:           -0.71                        -1.68
 O        moved  0.00A     sum(shift/e.s.d)**2 :    3.31

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      3.64
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.090
             Sigmas  :                                        0.238
             Shft/esd:                                         0.98
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.96

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.378
             Sigmas  :                                        0.377
             Shft/esd:                                         0.73
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.54

 Atomic parameter sum(shift/error)**2 for phase 4 :      1.50
 Calculated unit cell formula weight:   246.436, density:  6.134gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.93399E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.63420                                                                                                       
 Sigmas   :   0.813098E-01                                                                                                   
 Shift/esd:       3.24                                                                                                       
 Wt. Frac.:    0.14082                                                                                                       
 Sigmas   :   0.601995E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.05754                                                                                                       
 Sigmas   :   0.229297                                                                                                       
 Shift/esd:       4.01                                                                                                       
 Wt. Frac.:    0.44891                                                                                                       
 Sigmas   :   0.803760E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.3669                                                                                                       
 Sigmas   :   0.483680                                                                                                       
 Shift/esd:       4.55                                                                                                       
 Wt. Frac.:    0.31687                                                                                                       
 Sigmas   :   0.846609E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     47.30

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.09116                                                                                                       
 Sigmas   :   0.904560E-01                                                                                                   
 Shift/esd:      -4.17                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     17.41
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:32 2012 Page  32


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.078250  9.078250  9.078250    90.000    90.000    90.000     748.181
 Sigmas   :  0.002767  0.002767  0.002767     0.000     0.000     0.000       0.684
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942041  4.942041  4.942041    90.000    90.000    90.000     120.703
 Sigmas   :  0.000476  0.000476  0.000476     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745584  4.745584 12.957909    90.000    90.000   120.000     252.723
 Sigmas   :  0.000252  0.000252  0.001268     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.589339  3.589339  5.178850    90.000    90.000    90.000      66.721
 Sigmas   :  0.000786  0.000786  0.001942     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.51

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.836738E-01  -5.561576E-01   3.166704E-01  -1.103809E-01   9.787030E-02  -2.353251E-02
 Sigmas   :   4.935766E-03   9.687949E-03   8.332303E-03   7.833762E-03   6.944587E-03   6.386908E-03
 Shift/esd:           1.11           2.37           0.22           1.99           0.59           1.48
 Param.   :           7              8              9             10
 Coeff.   :   4.500775E-02   5.745266E-03   1.067038E-02  -4.548486E-04
 Sigmas   :   5.512027E-03   5.159670E-03   4.061593E-03   2.973589E-03
 Shift/esd:           0.71           0.70           0.82           2.69
 Background coef. sum(shift/error)**2 :     22.29

 CPU times for matrix build     1.09 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 580:     404.17 Time:    1.09 sec

 System of equations is diverging

----------------------------------------------
     Archiving SOD_40TNS_FL.EXP as SOD_40TNS_FL.O09
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 16:50:45 2012 Page   1


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

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

 The experiment file is: SOD_40TNS_FL.EXP
 The last history record is :
     HSTRY227 EXPGUI 1219 1219 (2 changes) -- 11/12/12 16:50:45                  
 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 16:50:45 2012 Page   2


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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:45 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 0.1325   0 0.1718   0 0.4663   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 0.2317   0 0.2317   0 0.2317   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 2.8   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 0.3536   6-0.1   7
 O       2 O          18 2(100)  1.0000   0 0.3071   8 0.0000   0 0.2500   0 0.1   9

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:45 2012 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 2.1   A
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.4   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   
    9.078250   9.078250   9.078250   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   :   1.21338E-02   C   1.21338E-02   D   1.21338E-02   E  -2.95287E-10   0  -2.95287E-10   0  -2.95287E-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   
    4.942041   4.942041   4.942041   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   :   4.09437E-02   F   4.09437E-02  10   4.09437E-02  11  -9.96404E-10   0  -9.96404E-10   0  -9.96404E-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   
    4.745584   4.745584  12.957909   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   :   5.92051E-02  12   5.92051E-02  13   5.95566E-03  14   5.92051E-02  15  -7.91504E-10   0  -7.91504E-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   
    3.589339   3.589339   5.178850   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   :   7.76195E-02  16   7.76195E-02  17   3.72849E-02  18  -1.88894E-09   0  -1.30918E-09   0  -1.30918E-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:    1.6342      19
 Dmp/Cnst:    0     1.000  7
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:45 2012 Page   5


 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    7.0575      1A
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    12.367      1B
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.0912      1C
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:45 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 16:50:45 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 1.150E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:45 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 4.017E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 6.651E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.88367E+00  1D-0.55616E+00  1E 0.31667E+00  1F-0.11038E+00  20 0.97870E-01  21-0.23533E-01  22
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.45008E-01  23 0.57453E-02  24 0.10670E-01  25-0.45485E-03  26

 The constraint matrix has     38 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:45 2012 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  4062.3     0.0560 0.0679 0.0735 0.0841 0.0000 0.0000     0   0.348   0.987
 Powder totals     3729  4062.3     0.0560 0.0679 0.0735 0.0841 0.0000 0.0000     0   0.348

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 581 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.0623E+03 ( 4.2239E+00)
 Reduced CHI**2 =  1.098     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.1028
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1593E-03      3.80

 The value of the determinant is  8.8303*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    6.327
             Sigmas  :                                        1.541
             Shft/esd:                                         1.92
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    3.70

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    2.215
             Sigmas  :                                        0.407
             Shft/esd:                                         4.04
 O1       moved  0.00A     sum(shift/e.s.d)**2 :   16.34

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000    6.327
             Sigmas  :                                        1.541
             Shft/esd:                                         1.92
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    3.70

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739    1.065
             Sigmas  :                                        1.899
             Shft/esd:                                        -0.79
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.63

 Atomic parameter sum(shift/error)**2 for phase 1 :     24.36
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.915
             Sigmas  :                                        0.340
             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: 11.402gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:46 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  0.353630   -0.014
             Sigmas  :                            0.000249    0.060
             Shft/esd:                               -0.03     0.60
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.37

 O     (  2) Values  : 1.000  0.306737  0.000000  0.250000    0.059
             Sigmas  :        0.000417                        0.035
             Shft/esd:           -0.77                        -0.21
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.64

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      1.01
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.414
             Sigmas  :                                        0.228
             Shft/esd:                                         1.42
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    2.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.148
             Sigmas  :                                        0.354
             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 :      2.43
 Calculated unit cell formula weight:   246.436, density:  6.133gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.15603                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.893028                                                                                                       
 Sigmas   :   0.113462                                                                                                       
 Shift/esd:      -6.53                                                                                                       
 Wt. Frac.:    0.12856                                                                                                       
 Sigmas   :   0.142336E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.94823                                                                                                       
 Sigmas   :   0.387978                                                                                                       
 Shift/esd:      -8.01                                                                                                       
 Wt. Frac.:    0.41953                                                                                                       
 Sigmas   :   0.239303E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:46 2012 Page  11


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.91268                                                                                                       
 Sigmas   :   0.777949                                                                                                       
 Shift/esd:      -7.01                                                                                                       
 Wt. Frac.:    0.29589                                                                                                       
 Sigmas   :   0.234462E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :    156.05

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.09268                                                                                                       
 Sigmas   :   0.114266                                                                                                       
 Shift/esd:       8.76                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     76.81

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.077105  9.077105  9.077105    90.000    90.000    90.000     747.897
 Sigmas   :  0.003117  0.003117  0.003117     0.000     0.000     0.000       0.771
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942077  4.942077  4.942077    90.000    90.000    90.000     120.706
 Sigmas   :  0.000442  0.000442  0.000442     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745580  4.745580 12.957738    90.000    90.000   120.000     252.719
 Sigmas   :  0.000240  0.000240  0.001206     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.588465  3.588465  5.180193    90.000    90.000    90.000      66.706
 Sigmas   :  0.000749  0.000749  0.001814     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     14.88

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.651915E-01  -6.508229E-01   2.854535E-01  -1.672487E-01   6.079690E-02  -5.457886E-02
 Sigmas   :   4.406532E-03   8.802785E-03   7.045633E-03   6.364985E-03   5.804473E-03   5.295903E-03
 Shift/esd:          -4.19         -10.75          -4.43          -8.93          -6.39          -5.86
 Param.   :           7              8              9             10
 Coeff.   :   2.252780E-02  -9.549001E-03   3.598403E-03  -7.942958E-03
 Sigmas   :   4.701753E-03   4.602978E-03   3.726030E-03   2.734054E-03
 Shift/esd:          -4.78          -3.32          -1.90          -2.74
 Background coef. sum(shift/error)**2 :    352.86

 CPU times for matrix build     1.05 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 581:     691.26 Time:    1.06 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:46 2012 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  6715.5     0.0720 0.0792 0.1326 0.1189 0.0000 0.0000     0   0.208   0.987
 Powder totals     3729  6715.5     0.0720 0.0792 0.1326 0.1189 0.0000 0.0000     0   0.208

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 582 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.7155E+03 ( 3.5071E+01)
 Reduced CHI**2 =  1.815     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.1565
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2918E-03      3.53

 The value of the determinant is  2.4686*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    8.993
             Sigmas  :                                        1.929
             Shft/esd:                                         1.38
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    1.91

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    3.268
             Sigmas  :                                        0.605
             Shft/esd:                                         1.74
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    3.04

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000    8.993
             Sigmas  :                                        1.929
             Shft/esd:                                         1.38
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    1.91

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739    0.887
             Sigmas  :                                        1.657
             Shft/esd:                                        -0.11
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 1 :      6.87
 Calculated unit cell formula weight:   898.304, density:  1.994gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.044
             Sigmas  :                                        0.562
             Shft/esd:                                         0.23
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.05
 Calculated unit cell formula weight:   828.800, density: 11.402gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:47 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  0.353633   -0.007
             Sigmas  :                            0.000390    0.095
             Shft/esd:                                0.01     0.08
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.306565  0.000000  0.250000    0.051
             Sigmas  :        0.000641                        0.055
             Shft/esd:           -0.27                        -0.15
 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 :      0.10
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.643
             Sigmas  :                                        0.388
             Shft/esd:                                         0.59
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.35

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.988
             Sigmas  :                                        0.549
             Shft/esd:                                        -0.29
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.43
 Calculated unit cell formula weight:   246.436, density:  6.135gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13687                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.05334                                                                                                       
 Sigmas   :   0.835862E-01                                                                                                   
 Shift/esd:       1.92                                                                                                       
 Wt. Frac.:    0.13301                                                                                                       
 Sigmas   :   0.915115E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.57934                                                                                                       
 Sigmas   :   0.244052                                                                                                       
 Shift/esd:       2.59                                                                                                       
 Wt. Frac.:    0.42684                                                                                                       
 Sigmas   :   0.130383E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:47 2012 Page  14


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.07706                                                                                                       
 Sigmas   :   0.543256                                                                                                       
 Shift/esd:       2.14                                                                                                       
 Wt. Frac.:    0.30328                                                                                                       
 Sigmas   :   0.142118E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     14.96

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.38484                                                                                                       
 Sigmas   :   0.188662                                                                                                       
 Shift/esd:       1.55                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.40

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.076381  9.076381  9.076381    90.000    90.000    90.000     747.718
 Sigmas   :  0.003074  0.003074  0.003074     0.000     0.000     0.000       0.760
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942112  4.942112  4.942112    90.000    90.000    90.000     120.709
 Sigmas   :  0.000715  0.000715  0.000715     0.000     0.000     0.000       0.052
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745553  4.745553 12.957895    90.000    90.000   120.000     252.719
 Sigmas   :  0.000374  0.000374  0.001880     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587660  3.587660  5.180996    90.000    90.000    90.000      66.686
 Sigmas   :  0.001185  0.001185  0.002831     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.80

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.546148E-01  -6.363305E-01   2.685127E-01  -1.577091E-01   5.377555E-02  -5.293743E-02
 Sigmas   :   5.396380E-03   1.053131E-02   8.780595E-03   8.150390E-03   7.484437E-03   6.861820E-03
 Shift/esd:          -1.96           1.38          -1.93           1.17          -0.94           0.24
 Param.   :           7              8              9             10
 Coeff.   :   2.200776E-02  -1.161272E-02   2.303057E-03  -9.395346E-03
 Sigmas   :   6.051930E-03   5.926948E-03   4.821263E-03   3.542498E-03
 Shift/esd:          -0.09          -0.35          -0.27          -0.41
 Background coef. sum(shift/error)**2 :     12.13

 CPU times for matrix build     1.08 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 582:      54.11 Time:    1.08 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:47 2012 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3812.2     0.0543 0.0625 0.0629 0.0694 0.0000 0.0000     0   0.373   0.987
 Powder totals     3729  3812.2     0.0543 0.0625 0.0629 0.0694 0.0000 0.0000     0   0.373

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 583 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8122E+03 ( 1.3165E+00)
 Reduced CHI**2 =  1.031     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0908
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1776E-03      3.75

 The value of the determinant is  1.3788*10.0**(   -11)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   11.321
             Sigmas  :                                        1.729
             Shft/esd:                                         1.35
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    1.81

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    3.843
             Sigmas  :                                        0.543
             Shft/esd:                                         1.06
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    1.12

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   11.321
             Sigmas  :                                        1.729
             Shft/esd:                                         1.35
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    1.81

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739    0.625
             Sigmas  :                                        1.229
             Shft/esd:                                        -0.21
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 1 :      4.79
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.100
             Sigmas  :                                        0.339
             Shft/esd:                                         0.16
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.03
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:49 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  0.353632   -0.007
             Sigmas  :                            0.000232    0.056
             Shft/esd:                               -0.01     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306523  0.000000  0.250000    0.049
             Sigmas  :        0.000377                        0.032
             Shft/esd:           -0.11                        -0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.02
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.733
             Sigmas  :                                        0.243
             Shft/esd:                                         0.37
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.14

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.936
             Sigmas  :                                        0.322
             Shft/esd:                                        -0.16
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.16
 Calculated unit cell formula weight:   246.436, density:  6.136gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13897                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.03660                                                                                                       
 Sigmas   :   0.679571E-01                                                                                                   
 Shift/esd:      -0.25                                                                                                       
 Wt. Frac.:    0.13291                                                                                                       
 Sigmas   :   0.755518E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.49086                                                                                                       
 Sigmas   :   0.223985                                                                                                       
 Shift/esd:      -0.40                                                                                                       
 Wt. Frac.:    0.42502                                                                                                       
 Sigmas   :   0.121886E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:49 2012 Page  17


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.95026                                                                                                       
 Sigmas   :   0.463435                                                                                                       
 Shift/esd:      -0.27                                                                                                       
 Wt. Frac.:    0.30310                                                                                                       
 Sigmas   :   0.123130E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.29

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.40884                                                                                                       
 Sigmas   :   0.164479                                                                                                       
 Shift/esd:       0.15                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.075730  9.075730  9.075730    90.000    90.000    90.000     747.558
 Sigmas   :  0.002281  0.002281  0.002281     0.000     0.000     0.000       0.564
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942126  4.942126  4.942126    90.000    90.000    90.000     120.710
 Sigmas   :  0.000423  0.000423  0.000423     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745540  4.745540 12.957981    90.000    90.000   120.000     252.720
 Sigmas   :  0.000222  0.000222  0.001114     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587366  3.587366  5.181139    90.000    90.000    90.000      66.677
 Sigmas   :  0.000705  0.000705  0.001668     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.47

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.531845E-01  -6.342231E-01   2.669504E-01  -1.586175E-01   5.367478E-02  -5.448594E-02
 Sigmas   :   4.098679E-03   8.016267E-03   6.653944E-03   6.149367E-03   5.634768E-03   5.150749E-03
 Shift/esd:          -0.35           0.26          -0.23          -0.15          -0.02          -0.30
 Param.   :           7              8              9             10
 Coeff.   :   2.212750E-02  -1.247598E-02   1.790766E-03  -9.358127E-03
 Sigmas   :   4.569222E-03   4.477622E-03   3.648063E-03   2.674553E-03
 Shift/esd:           0.03          -0.19          -0.14           0.01
 Background coef. sum(shift/error)**2 :      0.42

 CPU times for matrix build     1.05 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 583:      14.56 Time:    1.05 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:49 2012 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3719.0     0.0536 0.0623 0.0630 0.0698 0.0000 0.0000     0   0.381   0.987
 Powder totals     3729  3719.0     0.0536 0.0623 0.0630 0.0698 0.0000 0.0000     0   0.381

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 584 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7190E+03 ( 2.3247E-01)
 Reduced CHI**2 =  1.005     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0908
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1617E-03      3.79

 The value of the determinant is  9.8980*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   13.256
             Sigmas  :                                        2.022
             Shft/esd:                                         0.96
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.92

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.148
             Sigmas  :                                        0.609
             Shft/esd:                                         0.50
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.25

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   13.256
             Sigmas  :                                        2.022
             Shft/esd:                                         0.96
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.92

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739    0.389
             Sigmas  :                                        1.201
             Shft/esd:                                        -0.20
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 1 :      2.12
 Calculated unit cell formula weight:   898.304, density:  1.995gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.136
             Sigmas  :                                        0.343
             Shft/esd:                                         0.11
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:50 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  0.353628   -0.007
             Sigmas  :                            0.000231    0.056
             Shft/esd:                               -0.02    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306501  0.000000  0.250000    0.048
             Sigmas  :        0.000377                        0.032
             Shft/esd:           -0.06                        -0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.786
             Sigmas  :                                        0.248
             Shft/esd:                                         0.21
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.908
             Sigmas  :                                        0.320
             Shft/esd:                                        -0.09
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.05
 Calculated unit cell formula weight:   246.436, density:  6.137gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13882                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.03941                                                                                                       
 Sigmas   :   0.693581E-01                                                                                                   
 Shift/esd:       0.04                                                                                                       
 Wt. Frac.:    0.13312                                                                                                       
 Sigmas   :   0.770056E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.49290                                                                                                       
 Sigmas   :   0.232341                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.42475                                                                                                       
 Sigmas   :   0.126354E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:50 2012 Page  20


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.96467                                                                                                       
 Sigmas   :   0.476602                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.30331                                                                                                       
 Sigmas   :   0.126449E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.40725                                                                                                       
 Sigmas   :   0.175332                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.075126  9.075126  9.075126    90.000    90.000    90.000     747.408
 Sigmas   :  0.002324  0.002324  0.002324     0.000     0.000     0.000       0.574
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942136  4.942136  4.942136    90.000    90.000    90.000     120.710
 Sigmas   :  0.000424  0.000424  0.000424     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745530  4.745530 12.958052    90.000    90.000   120.000     252.720
 Sigmas   :  0.000222  0.000222  0.001112     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587190  3.587190  5.181157    90.000    90.000    90.000      66.671
 Sigmas   :  0.000705  0.000705  0.001664     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.35

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.526158E-01  -6.333477E-01   2.662691E-01  -1.591267E-01   5.322336E-02  -5.504002E-02
 Sigmas   :   4.125738E-03   8.133958E-03   6.610501E-03   6.088125E-03   5.563277E-03   5.079322E-03
 Shift/esd:          -0.14           0.11          -0.10          -0.08          -0.08          -0.11
 Param.   :           7              8              9             10
 Coeff.   :   2.180040E-02  -1.286178E-02   1.410161E-03  -9.331497E-03
 Sigmas   :   4.518718E-03   4.430350E-03   3.613286E-03   2.640792E-03
 Shift/esd:          -0.07          -0.09          -0.11           0.01
 Background coef. sum(shift/error)**2 :      0.09

 CPU times for matrix build     1.08 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 584:       5.75 Time:    1.08 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:50 2012 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3706.3     0.0535 0.0621 0.0632 0.0698 0.0000 0.0000     0   0.382   0.986
 Powder totals     3729  3706.3     0.0535 0.0621 0.0632 0.0698 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 585 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7063E+03 ( 8.4422E-02)
 Reduced CHI**2 =  1.002     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0910
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1511E-03      3.82

 The value of the determinant is  6.8730*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   14.772
             Sigmas  :                                        2.274
             Shft/esd:                                         0.67
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.44

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.319
             Sigmas  :                                        0.652
             Shft/esd:                                         0.26
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   14.772
             Sigmas  :                                        2.274
             Shft/esd:                                         0.67
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.44

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739    0.225
             Sigmas  :                                        1.156
             Shft/esd:                                        -0.14
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.98
 Calculated unit cell formula weight:   898.304, density:  1.996gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.159
             Sigmas  :                                        0.345
             Shft/esd:                                         0.07
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:51 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  0.353625   -0.008
             Sigmas  :                            0.000231    0.056
             Shft/esd:                               -0.01    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306488  0.000000  0.250000    0.047
             Sigmas  :        0.000376                        0.032
             Shft/esd:           -0.04                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.815
             Sigmas  :                                        0.251
             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    5.890
             Sigmas  :                                        0.319
             Shft/esd:                                        -0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.138gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13894                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.03939                                                                                                       
 Sigmas   :   0.712841E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13324                                                                                                       
 Sigmas   :   0.792018E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.48667                                                                                                       
 Sigmas   :   0.241521                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.42452                                                                                                       
 Sigmas   :   0.131510E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:51 2012 Page  23


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.95767                                                                                                       
 Sigmas   :   0.491911                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.30331                                                                                                       
 Sigmas   :   0.130624E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.41180                                                                                                       
 Sigmas   :   0.182197                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.074594  9.074594  9.074594    90.000    90.000    90.000     747.277
 Sigmas   :  0.002368  0.002368  0.002368     0.000     0.000     0.000       0.585
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942142  4.942142  4.942142    90.000    90.000    90.000     120.711
 Sigmas   :  0.000424  0.000424  0.000424     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745521  4.745521 12.958110    90.000    90.000   120.000     252.720
 Sigmas   :  0.000221  0.000221  0.001109     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587082  3.587082  5.181131    90.000    90.000    90.000      66.666
 Sigmas   :  0.000703  0.000703  0.001661     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.82

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.522496E-01  -6.328799E-01   2.656936E-01  -1.592820E-01   5.273419E-02  -5.526332E-02
 Sigmas   :   4.238497E-03   8.432316E-03   6.687335E-03   6.134661E-03   5.562572E-03   5.070908E-03
 Shift/esd:          -0.09           0.06          -0.09          -0.03          -0.09          -0.04
 Param.   :           7              8              9             10
 Coeff.   :   2.152031E-02  -1.312048E-02   1.137401E-03  -9.355747E-03
 Sigmas   :   4.513813E-03   4.431051E-03   3.611579E-03   2.637414E-03
 Shift/esd:          -0.06          -0.06          -0.08          -0.01
 Background coef. sum(shift/error)**2 :      0.04

 CPU times for matrix build     1.09 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 585:       2.58 Time:    1.09 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:51 2012 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3702.4     0.0535 0.0621 0.0633 0.0697 0.0000 0.0000     0   0.382   0.986
 Powder totals     3729  3702.4     0.0535 0.0621 0.0633 0.0697 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 586 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7024E+03 ( 3.9997E-02)
 Reduced CHI**2 =  1.001     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0906
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1460E-03      3.84

 The value of the determinant is  5.1755*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   15.920
             Sigmas  :                                        2.461
             Shft/esd:                                         0.47
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.22

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.425
             Sigmas  :                                        0.678
             Shft/esd:                                         0.16
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   15.920
             Sigmas  :                                        2.461
             Shft/esd:                                         0.47
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.22

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739    0.139
             Sigmas  :                                        1.108
             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 :      0.47
 Calculated unit cell formula weight:   898.304, density:  1.996gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.174
             Sigmas  :                                        0.346
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:52 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  0.353622   -0.008
             Sigmas  :                            0.000230    0.056
             Shft/esd:                               -0.01    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306479  0.000000  0.250000    0.046
             Sigmas  :        0.000375                        0.032
             Shft/esd:           -0.02                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.830
             Sigmas  :                                        0.252
             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    5.877
             Sigmas  :                                        0.318
             Shft/esd:                                        -0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.138gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13925                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.03743                                                                                                       
 Sigmas   :   0.722736E-01                                                                                                   
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.13328                                                                                                       
 Sigmas   :   0.804759E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.47453                                                                                                       
 Sigmas   :   0.246151                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.42432                                                                                                       
 Sigmas   :   0.134378E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:52 2012 Page  26


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.93607                                                                                                       
 Sigmas   :   0.499435                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.30316                                                                                                       
 Sigmas   :   0.132946E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.42101                                                                                                       
 Sigmas   :   0.186262                                                                                                       
 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    :  9.074160  9.074160  9.074160    90.000    90.000    90.000     747.170
 Sigmas   :  0.002391  0.002391  0.002391     0.000     0.000     0.000       0.591
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942147  4.942147  4.942147    90.000    90.000    90.000     120.711
 Sigmas   :  0.000424  0.000424  0.000424     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745514  4.745514 12.958158    90.000    90.000   120.000     252.720
 Sigmas   :  0.000221  0.000221  0.001107     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.587013  3.587013  5.181098    90.000    90.000    90.000      66.663
 Sigmas   :  0.000702  0.000702  0.001660     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.50

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.520775E-01  -6.327816E-01   2.653319E-01  -1.593851E-01   5.237884E-02  -5.538964E-02
 Sigmas   :   4.363840E-03   8.745630E-03   6.811947E-03   6.225662E-03   5.585726E-03   5.081762E-03
 Shift/esd:          -0.04           0.01          -0.05          -0.02          -0.06          -0.02
 Param.   :           7              8              9             10
 Coeff.   :   2.132958E-02  -1.330469E-02   9.346289E-04  -9.389280E-03
 Sigmas   :   4.515930E-03   4.439075E-03   3.611140E-03   2.639656E-03
 Shift/esd:          -0.04          -0.04          -0.06          -0.01
 Background coef. sum(shift/error)**2 :      0.02

 CPU times for matrix build     1.09 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 586:       1.23 Time:    1.09 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:52 2012 Page  27


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3701.0     0.0535 0.0620 0.0634 0.0697 0.0000 0.0000     0   0.382   0.986
 Powder totals     3729  3701.0     0.0535 0.0620 0.0634 0.0697 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 587 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7010E+03 ( 2.2847E-02)
 Reduced CHI**2 =  1.001     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0903
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1428E-03      3.85

 The value of the determinant is  4.4006*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   16.771
             Sigmas  :                                        2.599
             Shft/esd:                                         0.33
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.495
             Sigmas  :                                        0.693
             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   16.771
             Sigmas  :                                        2.599
             Shft/esd:                                         0.33
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739    0.108
             Sigmas  :                                        1.077
             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 :      0.23
 Calculated unit cell formula weight:   898.304, density:  1.996gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.184
             Sigmas  :                                        0.347
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:53 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  0.353620   -0.008
             Sigmas  :                            0.000230    0.056
             Shft/esd:                               -0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306474  0.000000  0.250000    0.046
             Sigmas  :        0.000375                        0.032
             Shft/esd:           -0.01                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.836
             Sigmas  :                                        0.253
             Shft/esd:                                         0.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.867
             Sigmas  :                                        0.318
             Shft/esd:                                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13956                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.03528                                                                                                       
 Sigmas   :   0.727454E-01                                                                                                   
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.13330                                                                                                       
 Sigmas   :   0.811806E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.46296                                                                                                       
 Sigmas   :   0.248483                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Wt. Frac.:    0.42417                                                                                                       
 Sigmas   :   0.135990E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:53 2012 Page  29


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.91354                                                                                                       
 Sigmas   :   0.502872                                                                                                       
 Shift/esd:      -0.04                                                                                                       
 Wt. Frac.:    0.30297                                                                                                       
 Sigmas   :   0.134196E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.42991                                                                                                       
 Sigmas   :   0.189081                                                                                                       
 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    :  9.073823  9.073823  9.073823    90.000    90.000    90.000     747.087
 Sigmas   :  0.002401  0.002401  0.002401     0.000     0.000     0.000       0.593
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942151  4.942151  4.942151    90.000    90.000    90.000     120.711
 Sigmas   :  0.000425  0.000425  0.000425     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745508  4.745508 12.958199    90.000    90.000   120.000     252.721
 Sigmas   :  0.000221  0.000221  0.001106     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586966  3.586966  5.181068    90.000    90.000    90.000      66.661
 Sigmas   :  0.000701  0.000701  0.001660     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.29

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.520475E-01  -6.329129E-01   2.651819E-01  -1.595324E-01   5.217523E-02  -5.550487E-02
 Sigmas   :   4.448798E-03   8.956164E-03   6.911463E-03   6.304905E-03   5.611777E-03   5.098187E-03
 Shift/esd:          -0.01          -0.01          -0.02          -0.02          -0.04          -0.02
 Param.   :           7              8              9             10
 Coeff.   :   2.121598E-02  -1.344859E-02   7.892356E-04  -9.423978E-03
 Sigmas   :   4.520235E-03   4.447613E-03   3.611316E-03   2.642894E-03
 Shift/esd:          -0.03          -0.03          -0.04          -0.01
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.11 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 587:       0.61 Time:    1.11 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:53 2012 Page  30


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3700.3     0.0534 0.0620 0.0634 0.0697 0.0000 0.0000     0   0.382   0.986
 Powder totals     3729  3700.3     0.0534 0.0620 0.0634 0.0697 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 588 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7003E+03 ( 1.5348E-02)
 Reduced CHI**2 =  1.000     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0902
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1400E-03      3.85

 The value of the determinant is  4.1120*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   17.389
             Sigmas  :                                        2.705
             Shft/esd:                                         0.23
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.543
             Sigmas  :                                        0.704
             Shft/esd:                                         0.07
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   17.388
             Sigmas  :                                        2.705
             Shft/esd:                                         0.23
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739    0.104
             Sigmas  :                                        1.065
             Shft/esd:                                         0.00
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.11
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.191
             Sigmas  :                                        0.347
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:54 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  0.353619   -0.008
             Sigmas  :                            0.000230    0.056
             Shft/esd:                               -0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306472  0.000000  0.250000    0.046
             Sigmas  :        0.000375                        0.032
             Shft/esd:           -0.01                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.839
             Sigmas  :                                        0.253
             Shft/esd:                                         0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.859
             Sigmas  :                                        0.317
             Shft/esd:                                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13978                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.03376                                                                                                       
 Sigmas   :   0.730697E-01                                                                                                   
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.13332                                                                                                       
 Sigmas   :   0.816713E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.45497                                                                                                       
 Sigmas   :   0.250230                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.42409                                                                                                       
 Sigmas   :   0.137185E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:54 2012 Page  32


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.89675                                                                                                       
 Sigmas   :   0.505250                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.30281                                                                                                       
 Sigmas   :   0.135077E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.43611                                                                                                       
 Sigmas   :   0.191413                                                                                                       
 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    :  9.073575  9.073575  9.073575    90.000    90.000    90.000     747.025
 Sigmas   :  0.002407  0.002407  0.002407     0.000     0.000     0.000       0.594
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942153  4.942153  4.942153    90.000    90.000    90.000     120.712
 Sigmas   :  0.000425  0.000425  0.000425     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745503  4.745503 12.958230    90.000    90.000   120.000     252.721
 Sigmas   :  0.000221  0.000221  0.001105     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586934  3.586934  5.181046    90.000    90.000    90.000      66.660
 Sigmas   :  0.000700  0.000700  0.001660     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.16

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.520569E-01  -6.330599E-01   2.651176E-01  -1.596683E-01   5.205508E-02  -5.560124E-02
 Sigmas   :   4.483391E-03   9.046986E-03   6.954717E-03   6.343299E-03   5.625286E-03   5.108076E-03
 Shift/esd:           0.00          -0.02          -0.01          -0.02          -0.02          -0.02
 Param.   :           7              8              9             10
 Coeff.   :   2.114544E-02  -1.355566E-02   6.878476E-04  -9.451670E-03
 Sigmas   :   4.522826E-03   4.452805E-03   3.612184E-03   2.644806E-03
 Shift/esd:          -0.02          -0.02          -0.03          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.06 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 588:       0.30 Time:    1.06 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:54 2012 Page  33


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3700.0     0.0534 0.0620 0.0634 0.0697 0.0000 0.0000     0   0.382   0.986
 Powder totals     3729  3700.0     0.0534 0.0620 0.0634 0.0697 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 589 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7000E+03 ( 1.1845E-02)
 Reduced CHI**2 =  1.000     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0903
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1380E-03      3.86

 The value of the determinant is  4.0307*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   17.829
             Sigmas  :                                        2.785
             Shft/esd:                                         0.16
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.575
             Sigmas  :                                        0.712
             Shft/esd:                                         0.04
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   17.829
             Sigmas  :                                        2.785
             Shft/esd:                                         0.16
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739    0.109
             Sigmas  :                                        1.063
             Shft/esd:                                         0.00
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.05
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.195
             Sigmas  :                                        0.348
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:55 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  0.353618   -0.008
             Sigmas  :                            0.000230    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306470  0.000000  0.250000    0.046
             Sigmas  :        0.000375                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.838
             Sigmas  :                                        0.254
             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    5.852
             Sigmas  :                                        0.317
             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:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13993                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.03276                                                                                                       
 Sigmas   :   0.733452E-01                                                                                                   
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.13333                                                                                                       
 Sigmas   :   0.820667E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.44977                                                                                                       
 Sigmas   :   0.251742                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.42405                                                                                                       
 Sigmas   :   0.138172E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:55 2012 Page  35


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.88482                                                                                                       
 Sigmas   :   0.507282                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.30268                                                                                                       
 Sigmas   :   0.135793E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.44017                                                                                                       
 Sigmas   :   0.193263                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.073396  9.073396  9.073396    90.000    90.000    90.000     746.981
 Sigmas   :  0.002411  0.002411  0.002411     0.000     0.000     0.000       0.595
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942156  4.942156  4.942156    90.000    90.000    90.000     120.712
 Sigmas   :  0.000425  0.000425  0.000425     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745500  4.745500 12.958254    90.000    90.000   120.000     252.721
 Sigmas   :  0.000221  0.000221  0.001105     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586912  3.586912  5.181030    90.000    90.000    90.000      66.659
 Sigmas   :  0.000699  0.000699  0.001659     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.08

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.520644E-01  -6.331588E-01   2.650746E-01  -1.597657E-01   5.197477E-02  -5.566975E-02
 Sigmas   :   4.489346E-03   9.068831E-03   6.962313E-03   6.353592E-03   5.628824E-03   5.111516E-03
 Shift/esd:           0.00          -0.01          -0.01          -0.02          -0.01          -0.01
 Param.   :           7              8              9             10
 Coeff.   :   2.109767E-02  -1.363031E-02   6.164934E-04  -9.471013E-03
 Sigmas   :   4.523552E-03   4.455087E-03   3.613266E-03   2.645472E-03
 Shift/esd:          -0.01          -0.02          -0.02          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.06 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 589:       0.14 Time:    1.06 sec
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:55 2012 Page  36


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3729  3699.9     0.0534 0.0620 0.0635 0.0698 0.0000 0.0000     0   0.382   0.986
 Powder totals     3729  3699.9     0.0534 0.0620 0.0635 0.0698 0.0000 0.0000     0   0.382

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 590 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6999E+03 ( 1.0213E-02)
 Reduced CHI**2 =  1.000     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2007 R(F**2) =  0.0904
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1366E-03      3.86

 The value of the determinant is  4.0287*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   18.140
             Sigmas  :                                        2.843
             Shft/esd:                                         0.11
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.596
             Sigmas  :                                        0.717
             Shft/esd:                                         0.03
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   18.140
             Sigmas  :                                        2.843
             Shft/esd:                                         0.11
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739    0.116
             Sigmas  :                                        1.066
             Shft/esd:                                         0.01
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.02
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.197
             Sigmas  :                                        0.348
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:56 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  0.353617   -0.008
             Sigmas  :                            0.000230    0.056
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306469  0.000000  0.250000    0.046
             Sigmas  :        0.000375                        0.032
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.837
             Sigmas  :                                        0.254
             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    5.845
             Sigmas  :                                        0.317
             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:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.14004                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.03207                                                                                                       
 Sigmas   :   0.735509E-01                                                                                                   
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.13335                                                                                                       
 Sigmas   :   0.823580E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.44629                                                                                                       
 Sigmas   :   0.252876                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Wt. Frac.:    0.42404                                                                                                       
 Sigmas   :   0.138902E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Nov 12 16:50:56 2012 Page  38


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.87609                                                                                                       
 Sigmas   :   0.508772                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.30258                                                                                                       
 Sigmas   :   0.136316E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.44288                                                                                                       
 Sigmas   :   0.194587                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.073268  9.073268  9.073268    90.000    90.000    90.000     746.949
 Sigmas   :  0.002414  0.002414  0.002414     0.000     0.000     0.000       0.596
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942157  4.942157  4.942157    90.000    90.000    90.000     120.712
 Sigmas   :  0.000425  0.000425  0.000425     0.000     0.000     0.000       0.031
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745497  4.745497 12.958271    90.000    90.000   120.000     252.721
 Sigmas   :  0.000221  0.000221  0.001105     0.000     0.000     0.000       0.019
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586896  3.586896  5.181018    90.000    90.000    90.000      66.658
 Sigmas   :  0.000698  0.000698  0.001659     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.04

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.520690E-01  -6.332244E-01   2.650434E-01  -1.598339E-01   5.191974E-02  -5.571742E-02
 Sigmas   :   4.484785E-03   9.062999E-03   6.956510E-03   6.352140E-03   5.628355E-03   5.111977E-03
 Shift/esd:           0.00          -0.01           0.00          -0.01          -0.01          -0.01
 Param.   :           7              8              9             10
 Coeff.   :   2.106445E-02  -1.368193E-02   5.658322E-04  -9.484677E-03
 Sigmas   :   4.523559E-03   4.455830E-03   3.614151E-03   2.645503E-03
 Shift/esd:          -0.01          -0.01          -0.01          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.09 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 590:       0.07 Time:    1.09 sec

----------------------------------------------
     Archiving SOD_40TNS_FL.EXP as SOD_40TNS_FL.O0B
----------------------------------------------

1Sodalite                                                                    Version        Jul 18 11:15:25 2016 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Fri Apr 18 09:12:00 2014         |
           |---------------------------------------------------------|

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

 The last history record is :
     HSTRY229 EXPGUI 1251 1251 (1 changes) -- 07/18/16 11:15:24                  
 Data for bank  1 read from file PRL77446_77447_77448-0.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   0.0543
 Histogram no.  1 on file SOD_40TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.073268  9.073268  9.073268  angles =    90.000    90.000    90.000
  volume =     746.949
 Lattice parameters for phase 2 are:
  a,b,c  =  4.942157  4.942157  4.942157  angles =    90.000    90.000    90.000
  volume =     120.712
 Lattice parameters for phase 3 are:
  a,b,c  =  4.745497  4.745497 12.958271  angles =    90.000    90.000   120.000
  volume =     252.721
 Lattice parameters for phase 4 are:
  a,b,c  =  3.586896  3.586896  5.181018  angles =    90.000    90.000    90.000
  volume =      66.658
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.114974E+04   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.100000E+02   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.401687E+03   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 4 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.665144E+03   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Minimum d-spacing used to generate reflections   0.3846 for phase 1
 Minimum d-spacing used to generate reflections   0.3981 for phase 2
 Minimum d-spacing used to generate reflections   0.3897 for phase 3
 Minimum d-spacing used to generate reflections   0.3897 for phase 4
 Minimum d-spacing used to generate reflections   0.9272 for phase 1
 Minimum d-spacing used to generate reflections   0.9588 for phase 2
 Minimum d-spacing used to generate reflections   0.9437 for phase 3
 Minimum d-spacing used to generate reflections   0.9357 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4585
 Number of reflections generated for phase 1 is  1266
 Number of reflections generated for phase 2 is    76
 Number of reflections generated for phase 3 is   500
 Number of reflections generated for phase 4 is   345
 Total number of reflections generated for all phases is  2187
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.19 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  685
 CPU time =   0.02 sec. to update file 
1Sodalite                                                                    Version        Jul 18 11:15:35 2016 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 Fri Apr 18 09:12:00 2014       |
             |----------------------------------------------------|

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

 The experiment file is: SOD_40TNS_FL.EXP
 The last history record is :
     HSTRY230 POWPREF Win32  Jul 18 11:15:25 2016                                
 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  Jul 18 11:15:35 2016 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  Jul 18 11:15:35 2016 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   018.1   1
 O-2     2 O1         24    1    1.0000   0 0.1325   0 0.1718   0 0.4663   0 4.6   2
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   018.1   3
 NA      5 Na1         8  3(111) 1.0000   0 0.2317   0 0.2317   0 0.2317   0 0.1   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 3.2   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 0.3536   6 0.0   7
 O       2 O          18 2(100)  1.0000   0 0.3065   8 0.0000   0 0.2500   0 0.0   9

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:35 2016 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 2.8   A
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 5.8   B
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.073268   9.073268   9.073268   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   :   1.21471E-02   C   1.21471E-02   D   1.21471E-02   E  -2.95611E-10   0  -2.95611E-10   0  -2.95611E-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   
    4.942157   4.942157   4.942157   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   :   4.09418E-02   F   4.09418E-02  10   4.09418E-02  11  -9.96357E-10   0  -9.96357E-10   0  -9.96357E-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   
    4.745497   4.745497  12.958271   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   :   5.92073E-02  12   5.92073E-02  13   5.95533E-03  14   5.92073E-02  15  -7.91497E-10   0  -7.91497E-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   
    3.586896   3.586896   5.181018   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   :   7.77253E-02  16   7.77253E-02  17   3.72537E-02  18  -1.89152E-09   0  -1.30953E-09   0  -1.30953E-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:    1.0321      19
 Dmp/Cnst:    0     1.000  7
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:35 2016 Page   5


 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    4.4463      1A
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    7.8761      1B
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.4429      1C
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:35 2016 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  Jul 18 11:15:35 2016 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 1.150E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:35 2016 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 4.017E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 6.651E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.85207E+00  1D-0.63322E+00  1E 0.26504E+00  1F-0.15983E+00  20 0.51920E-01  21-0.55717E-01  22
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.21064E-01  23-0.13682E-01  24 0.56583E-03  25-0.94847E-02  26

 The constraint matrix has     38 terms
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:35 2016 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  4575.5     0.0593 0.0798 0.0881 0.1112 0.0000 0.0000     0   0.317   0.977
 Powder totals     3830  4575.5     0.0593 0.0798 0.0881 0.1112 0.0000 0.0000     0   0.317

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 591 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.5755E+03 ( 8.8953E+00)
 Reduced CHI**2 =  1.204     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2183 R(F**2) =  0.0895
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1391E-03      3.86

 The value of the determinant is  6.2375*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   18.103
             Sigmas  :                                        3.165
             Shft/esd:                                        -0.01
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.158
             Sigmas  :                                        0.787
             Shft/esd:                                        -0.56
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.31

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   18.103
             Sigmas  :                                        3.165
             Shft/esd:                                        -0.01
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739   -0.594
             Sigmas  :                                        1.171
             Shft/esd:                                        -0.61
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.37

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.68
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.186
             Sigmas  :                                        0.382
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:36 2016 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  0.353207    0.025
             Sigmas  :                            0.000250    0.061
             Shft/esd:                               -1.64     0.53
 Al       moved  0.01A     sum(shift/e.s.d)**2 :    2.99

 O     (  2) Values  : 1.000  0.305478  0.000000  0.250000    0.039
             Sigmas  :        0.000401                        0.035
             Shft/esd:           -2.47                        -0.20
 O        moved  0.00A     sum(shift/e.s.d)**2 :    6.14

 Maximum atom shift:   0.01
 Atomic parameter sum(shift/error)**2 for phase 3 :      9.12
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.925
             Sigmas  :                                        0.278
             Shft/esd:                                         0.32
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.10

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.816
             Sigmas  :                                        0.347
             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 :      0.11
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12664                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.15486                                                                                                       
 Sigmas   :   0.800252E-01                                                                                                   
 Shift/esd:       1.53                                                                                                       
 Wt. Frac.:    0.13494                                                                                                       
 Sigmas   :   0.808883E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.99150                                                                                                       
 Sigmas   :   0.274720                                                                                                       
 Shift/esd:       1.98                                                                                                       
 Wt. Frac.:    0.43051                                                                                                       
 Sigmas   :   0.134936E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:36 2016 Page  11


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.86249                                                                                                       
 Sigmas   :   0.552479                                                                                                       
 Shift/esd:       1.79                                                                                                       
 Wt. Frac.:    0.30791                                                                                                       
 Sigmas   :   0.132845E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      9.48

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.06995                                                                                                       
 Sigmas   :   0.211775                                                                                                       
 Shift/esd:      -1.76                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      3.10

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.073700  9.073700  9.073700    90.000    90.000    90.000     747.056
 Sigmas   :  0.002650  0.002650  0.002650     0.000     0.000     0.000       0.655
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942197  4.942197  4.942197    90.000    90.000    90.000     120.715
 Sigmas   :  0.000466  0.000466  0.000466     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745544  4.745544 12.957994    90.000    90.000   120.000     252.720
 Sigmas   :  0.000242  0.000242  0.001212     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586576  3.586576  5.181657    90.000    90.000    90.000      66.654
 Sigmas   :  0.000765  0.000765  0.001820     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.96

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.574393E-01  -6.102425E-01   2.652631E-01  -1.659936E-01   4.048421E-02  -5.935609E-02
 Sigmas   :   4.860133E-03   9.757399E-03   7.630139E-03   6.946786E-03   6.072428E-03   5.581021E-03
 Shift/esd:           1.10           2.36           0.03          -0.89          -1.88          -0.65
 Param.   :           7              8              9             10
 Coeff.   :   2.585917E-02   2.437757E-03   1.755844E-02   2.160279E-03
 Sigmas   :   4.902607E-03   4.592009E-03   3.647026E-03   2.723513E-03
 Shift/esd:           0.98           3.51           4.66           4.28
 Background coef. sum(shift/error)**2 :     64.80

 CPU times for matrix build     1.39 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 591:     118.71 Time:    1.39 sec
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:36 2016 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  4472.6     0.0586 0.0791 0.0830 0.1057 0.0000 0.0000     0   0.325   0.977
 Powder totals     3830  4472.6     0.0586 0.0791 0.0830 0.1057 0.0000 0.0000     0   0.325

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 592 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4726E+03 ( 7.7148E+00)
 Reduced CHI**2 =  1.177     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2183 R(F**2) =  0.0805
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1330E-03      3.88

 The value of the determinant is  1.9222*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   18.820
             Sigmas  :                                        3.246
             Shft/esd:                                         0.22
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.204
             Sigmas  :                                        0.782
             Shft/esd:                                         0.06
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   18.820
             Sigmas  :                                        3.246
             Shft/esd:                                         0.22
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739   -0.454
             Sigmas  :                                        0.749
             Shft/esd:                                         0.19
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.14
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.189
             Sigmas  :                                        0.377
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:38 2016 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  0.352990    0.039
             Sigmas  :                            0.000251    0.062
             Shft/esd:                               -0.87     0.23
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.80

 O     (  2) Values  : 1.000  0.305046  0.000000  0.250000    0.041
             Sigmas  :        0.000387                        0.035
             Shft/esd:           -1.11                         0.05
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.24

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      2.05
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.968
             Sigmas  :                                        0.280
             Shft/esd:                                         0.15
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.807
             Sigmas  :                                        0.343
             Shft/esd:                                        -0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.02
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13067                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.11340                                                                                                       
 Sigmas   :   0.889949E-01                                                                                                   
 Shift/esd:      -0.47                                                                                                       
 Wt. Frac.:    0.13423                                                                                                       
 Sigmas   :   0.928899E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.81626                                                                                                       
 Sigmas   :   0.306395                                                                                                       
 Shift/esd:      -0.57                                                                                                       
 Wt. Frac.:    0.42859                                                                                                       
 Sigmas   :   0.155798E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:38 2016 Page  14


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.55030                                                                                                       
 Sigmas   :   0.616918                                                                                                       
 Shift/esd:      -0.51                                                                                                       
 Wt. Frac.:    0.30650                                                                                                       
 Sigmas   :   0.153365E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.80

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.22237                                                                                                       
 Sigmas   :   0.187899                                                                                                       
 Shift/esd:       0.81                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.66

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.073858  9.073858  9.073858    90.000    90.000    90.000     747.095
 Sigmas   :  0.002842  0.002842  0.002842     0.000     0.000     0.000       0.702
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942222  4.942222  4.942222    90.000    90.000    90.000     120.717
 Sigmas   :  0.000462  0.000462  0.000462     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745560  4.745560 12.957919    90.000    90.000   120.000     252.721
 Sigmas   :  0.000240  0.000240  0.001197     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586384  3.586384  5.181991    90.000    90.000    90.000      66.652
 Sigmas   :  0.000756  0.000756  0.001795     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.79

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.594767E-01  -6.160873E-01   2.672897E-01  -1.679213E-01   4.113239E-02  -6.006672E-02
 Sigmas   :   5.925631E-03   1.212157E-02   9.494280E-03   8.658255E-03   6.980248E-03   6.351568E-03
 Shift/esd:           0.34          -0.48           0.21          -0.22           0.09          -0.11
 Param.   :           7              8              9             10
 Coeff.   :   2.634998E-02   1.986359E-03   1.742722E-02   1.751479E-03
 Sigmas   :   5.182641E-03   4.895307E-03   3.632792E-03   2.890697E-03
 Shift/esd:           0.09          -0.09          -0.04          -0.14
 Background coef. sum(shift/error)**2 :      0.51

 CPU times for matrix build     1.41 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 592:      11.06 Time:    1.41 sec
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:38 2016 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  4439.9     0.0584 0.0787 0.0821 0.1043 0.0000 0.0000     0   0.329   0.977
 Powder totals     3830  4439.9     0.0584 0.0787 0.0821 0.1043 0.0000 0.0000     0   0.329

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 593 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4399E+03 ( 7.3402E+00)
 Reduced CHI**2 =  1.168     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2183 R(F**2) =  0.0871
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1355E-03      3.87

 The value of the determinant is  2.3745*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   19.154
             Sigmas  :                                        3.224
             Shft/esd:                                         0.10
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.195
             Sigmas  :                                        0.758
             Shft/esd:                                        -0.01
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   19.154
             Sigmas  :                                        3.224
             Shft/esd:                                         0.10
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739   -0.469
             Sigmas  :                                        0.838
             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 :      0.02
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.191
             Sigmas  :                                        0.372
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:39 2016 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  0.352879    0.044
             Sigmas  :                            0.000249    0.061
             Shft/esd:                               -0.45     0.09
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.21

 O     (  2) Values  : 1.000  0.304843  0.000000  0.250000    0.043
             Sigmas  :        0.000377                        0.034
             Shft/esd:           -0.54                         0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.29

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.50
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    2.993
             Sigmas  :                                        0.279
             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    5.809
             Sigmas  :                                        0.338
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12981                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.12145                                                                                                       
 Sigmas   :   0.838242E-01                                                                                                   
 Shift/esd:       0.10                                                                                                       
 Wt. Frac.:    0.13431                                                                                                       
 Sigmas   :   0.869105E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.85102                                                                                                       
 Sigmas   :   0.287619                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.42886                                                                                                       
 Sigmas   :   0.145225E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:39 2016 Page  17


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.62118                                                                                                       
 Sigmas   :   0.581694                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Wt. Frac.:    0.30702                                                                                                       
 Sigmas   :   0.143553E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.04

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.20554                                                                                                       
 Sigmas   :   0.191851                                                                                                       
 Shift/esd:      -0.09                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.073880  9.073880  9.073880    90.000    90.000    90.000     747.101
 Sigmas   :  0.002712  0.002712  0.002712     0.000     0.000     0.000       0.670
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942235  4.942235  4.942235    90.000    90.000    90.000     120.717
 Sigmas   :  0.000455  0.000455  0.000455     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745567  4.745568 12.957889    90.000    90.000   120.000     252.721
 Sigmas   :  0.000237  0.000237  0.001181     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586290  3.586290  5.182138    90.000    90.000    90.000      66.650
 Sigmas   :  0.000745  0.000745  0.001766     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.18

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.586617E-01  -6.142080E-01   2.660559E-01  -1.667491E-01   4.030514E-02  -5.936823E-02
 Sigmas   :   5.710209E-03   1.164540E-02   9.025894E-03   8.181762E-03   6.662297E-03   6.055409E-03
 Shift/esd:          -0.14           0.16          -0.14           0.14          -0.12           0.12
 Param.   :           7              8              9             10
 Coeff.   :   2.588144E-02   2.410623E-03   1.731002E-02   2.020931E-03
 Sigmas   :   5.045571E-03   4.744760E-03   3.606183E-03   2.802284E-03
 Shift/esd:          -0.09           0.09          -0.03           0.10
 Background coef. sum(shift/error)**2 :      0.14

 CPU times for matrix build     1.34 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 593:       2.37 Time:    1.34 sec
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:39 2016 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  4435.3     0.0584 0.0785 0.0819 0.1038 0.0000 0.0000     0   0.329   0.977
 Powder totals     3830  4435.3     0.0584 0.0785 0.0819 0.1038 0.0000 0.0000     0   0.329

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 594 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4353E+03 ( 7.2876E+00)
 Reduced CHI**2 =  1.167     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2183 R(F**2) =  0.0782
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1340E-03      3.87

 The value of the determinant is  2.3023*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   19.396
             Sigmas  :                                        3.282
             Shft/esd:                                         0.07
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.205
             Sigmas  :                                        0.761
             Shft/esd:                                         0.01
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   19.395
             Sigmas  :                                        3.282
             Shft/esd:                                         0.07
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739   -0.457
             Sigmas  :                                        0.828
             Shft/esd:                                         0.01
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.01
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.193
             Sigmas  :                                        0.371
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:40 2016 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  0.352821    0.047
             Sigmas  :                            0.000250    0.062
             Shft/esd:                               -0.23     0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.304746  0.000000  0.250000    0.045
             Sigmas  :        0.000375                        0.035
             Shft/esd:           -0.26                         0.06
 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 :      0.13
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.008
             Sigmas  :                                        0.280
             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    5.814
             Sigmas  :                                        0.337
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13001                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.11932                                                                                                       
 Sigmas   :   0.846138E-01                                                                                                   
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.13427                                                                                                       
 Sigmas   :   0.878687E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.84143                                                                                                       
 Sigmas   :   0.291018                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Wt. Frac.:    0.42866                                                                                                       
 Sigmas   :   0.147216E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:40 2016 Page  20


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.60911                                                                                                       
 Sigmas   :   0.588707                                                                                                       
 Shift/esd:      -0.02                                                                                                       
 Wt. Frac.:    0.30706                                                                                                       
 Sigmas   :   0.145499E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.21260                                                                                                       
 Sigmas   :   0.191736                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.073863  9.073863  9.073863    90.000    90.000    90.000     747.096
 Sigmas   :  0.002724  0.002724  0.002724     0.000     0.000     0.000       0.673
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942241  4.942241  4.942241    90.000    90.000    90.000     120.718
 Sigmas   :  0.000454  0.000454  0.000454     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745570  4.745571 12.957883    90.000    90.000   120.000     252.721
 Sigmas   :  0.000237  0.000237  0.001179     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586241  3.586241  5.182206    90.000    90.000    90.000      66.649
 Sigmas   :  0.000743  0.000743  0.001761     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.05

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.588940E-01  -6.147720E-01   2.663744E-01  -1.670426E-01   4.043713E-02  -5.952539E-02
 Sigmas   :   5.731463E-03   1.169800E-02   9.071020E-03   8.230565E-03   6.690067E-03   6.082225E-03
 Shift/esd:           0.04          -0.05           0.04          -0.04           0.02          -0.03
 Param.   :           7              8              9             10
 Coeff.   :   2.595193E-02   2.312855E-03   1.731824E-02   1.974135E-03
 Sigmas   :   5.054776E-03   4.757120E-03   3.606219E-03   2.808948E-03
 Shift/esd:           0.01          -0.02           0.00          -0.02
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     1.41 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 594:       0.57 Time:    1.41 sec
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:40 2016 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  4434.8     0.0584 0.0784 0.0818 0.1037 0.0000 0.0000     0   0.329   0.977
 Powder totals     3830  4434.8     0.0584 0.0784 0.0818 0.1037 0.0000 0.0000     0   0.329

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 595 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4348E+03 ( 7.2811E+00)
 Reduced CHI**2 =  1.167     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2183 R(F**2) =  0.0791
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1338E-03      3.87

 The value of the determinant is  2.3415*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   19.544
             Sigmas  :                                        3.313
             Shft/esd:                                         0.04
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.209
             Sigmas  :                                        0.762
             Shft/esd:                                         0.01
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   19.544
             Sigmas  :                                        3.313
             Shft/esd:                                         0.04
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739   -0.457
             Sigmas  :                                        0.837
             Shft/esd:                                         0.00
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.195
             Sigmas  :                                        0.371
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:42 2016 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  0.352791    0.047
             Sigmas  :                            0.000250    0.062
             Shft/esd:                               -0.12     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.304698  0.000000  0.250000    0.046
             Sigmas  :        0.000375                        0.035
             Shft/esd:           -0.13                         0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.03
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.017
             Sigmas  :                                        0.281
             Shft/esd:                                         0.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.819
             Sigmas  :                                        0.338
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12997                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.11966                                                                                                       
 Sigmas   :   0.845277E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13426                                                                                                       
 Sigmas   :   0.877496E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.84242                                                                                                       
 Sigmas   :   0.290855                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42860                                                                                                       
 Sigmas   :   0.147099E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:42 2016 Page  23


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.61522                                                                                                       
 Sigmas   :   0.588802                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.30717                                                                                                       
 Sigmas   :   0.145448E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.21216                                                                                                       
 Sigmas   :   0.192430                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.073837  9.073837  9.073837    90.000    90.000    90.000     747.090
 Sigmas   :  0.002720  0.002720  0.002720     0.000     0.000     0.000       0.672
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942245  4.942245  4.942245    90.000    90.000    90.000     120.718
 Sigmas   :  0.000454  0.000454  0.000454     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745572  4.745572 12.957885    90.000    90.000   120.000     252.721
 Sigmas   :  0.000237  0.000237  0.001179     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586216  3.586216  5.182237    90.000    90.000    90.000      66.648
 Sigmas   :  0.000743  0.000743  0.001761     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.01

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.588684E-01  -6.147196E-01   2.663299E-01  -1.670067E-01   4.038487E-02  -5.950898E-02
 Sigmas   :   5.711511E-03   1.165599E-02   9.030149E-03   8.192334E-03   6.665050E-03   6.060825E-03
 Shift/esd:           0.00           0.00           0.00           0.00          -0.01           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.592294E-02   2.316863E-03   1.730964E-02   1.986308E-03
 Sigmas   :   5.045083E-03   4.747574E-03   3.605305E-03   2.803320E-03
 Shift/esd:          -0.01           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.38 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 595:       0.15 Time:    1.38 sec
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:42 2016 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  4434.5     0.0584 0.0784 0.0818 0.1036 0.0000 0.0000     0   0.329   0.977
 Powder totals     3830  4434.5     0.0584 0.0784 0.0818 0.1036 0.0000 0.0000     0   0.329

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 596 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4345E+03 ( 7.2782E+00)
 Reduced CHI**2 =  1.167     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2183 R(F**2) =  0.0786
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1335E-03      3.87

 The value of the determinant is  2.3387*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   19.642
             Sigmas  :                                        3.336
             Shft/esd:                                         0.03
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.212
             Sigmas  :                                        0.764
             Shft/esd:                                         0.00
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   19.642
             Sigmas  :                                        3.336
             Shft/esd:                                         0.03
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739   -0.455
             Sigmas  :                                        0.837
             Shft/esd:                                         0.00
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.197
             Sigmas  :                                        0.371
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:43 2016 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  0.352775    0.048
             Sigmas  :                            0.000251    0.062
             Shft/esd:                               -0.06     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.304675  0.000000  0.250000    0.047
             Sigmas  :        0.000374                        0.035
             Shft/esd:           -0.06                         0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.024
             Sigmas  :                                        0.281
             Shft/esd:                                         0.02
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.823
             Sigmas  :                                        0.338
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12998                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.11951                                                                                                       
 Sigmas   :   0.846444E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13425                                                                                                       
 Sigmas   :   0.878781E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.84133                                                                                                       
 Sigmas   :   0.291388                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42854                                                                                                       
 Sigmas   :   0.147395E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:43 2016 Page  26


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.61634                                                                                                       
 Sigmas   :   0.590131                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.30723                                                                                                       
 Sigmas   :   0.145774E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.21299                                                                                                       
 Sigmas   :   0.192715                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.073813  9.073813  9.073813    90.000    90.000    90.000     747.084
 Sigmas   :  0.002721  0.002721  0.002721     0.000     0.000     0.000       0.672
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942246  4.942246  4.942246    90.000    90.000    90.000     120.718
 Sigmas   :  0.000454  0.000454  0.000454     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745573  4.745573 12.957889    90.000    90.000   120.000     252.721
 Sigmas   :  0.000238  0.000238  0.001180     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586202  3.586202  5.182250    90.000    90.000    90.000      66.648
 Sigmas   :  0.000743  0.000743  0.001762     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.588920E-01  -6.147806E-01   2.663564E-01  -1.670358E-01   4.038259E-02  -5.952889E-02
 Sigmas   :   5.710167E-03   1.165453E-02   9.027629E-03   8.191490E-03   6.663716E-03   6.060572E-03
 Shift/esd:           0.00          -0.01           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.592207E-02   2.301133E-03   1.730797E-02   1.983221E-03
 Sigmas   :   5.044463E-03   4.747737E-03   3.605375E-03   2.803262E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.34 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 596:       0.04 Time:    1.36 sec
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:44 2016 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  4434.4     0.0584 0.0784 0.0818 0.1036 0.0000 0.0000     0   0.329   0.977
 Powder totals     3830  4434.4     0.0584 0.0784 0.0818 0.1036 0.0000 0.0000     0   0.329

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 597 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4344E+03 ( 7.2775E+00)
 Reduced CHI**2 =  1.167     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2183 R(F**2) =  0.0786
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1333E-03      3.88

 The value of the determinant is  2.3409*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   19.705
             Sigmas  :                                        3.350
             Shft/esd:                                         0.02
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.215
             Sigmas  :                                        0.765
             Shft/esd:                                         0.00
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   19.705
             Sigmas  :                                        3.350
             Shft/esd:                                         0.02
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739   -0.455
             Sigmas  :                                        0.838
             Shft/esd:                                         0.00
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.198
             Sigmas  :                                        0.371
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:45 2016 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  0.352767    0.048
             Sigmas  :                            0.000251    0.062
             Shft/esd:                               -0.03     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.304663  0.000000  0.250000    0.048
             Sigmas  :        0.000374                        0.035
             Shft/esd:           -0.03                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.028
             Sigmas  :                                        0.281
             Shft/esd:                                         0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.827
             Sigmas  :                                        0.338
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12997                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.11954                                                                                                       
 Sigmas   :   0.846924E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13425                                                                                                       
 Sigmas   :   0.879235E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.84111                                                                                                       
 Sigmas   :   0.291624                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42850                                                                                                       
 Sigmas   :   0.147518E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:45 2016 Page  29


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.61827                                                                                                       
 Sigmas   :   0.590804                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.30729                                                                                                       
 Sigmas   :   0.145922E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.21318                                                                                                       
 Sigmas   :   0.192966                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.073794  9.073794  9.073794    90.000    90.000    90.000     747.079
 Sigmas   :  0.002721  0.002721  0.002721     0.000     0.000     0.000       0.672
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942247  4.942247  4.942247    90.000    90.000    90.000     120.718
 Sigmas   :  0.000454  0.000454  0.000454     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745573  4.745573 12.957893    90.000    90.000   120.000     252.722
 Sigmas   :  0.000238  0.000238  0.001180     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586195  3.586195  5.182256    90.000    90.000    90.000      66.648
 Sigmas   :  0.000743  0.000743  0.001762     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.588930E-01  -6.147873E-01   2.663532E-01  -1.670367E-01   4.036970E-02  -5.953287E-02
 Sigmas   :   5.707353E-03   1.165053E-02   9.021931E-03   8.187253E-03   6.660338E-03   6.058221E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.591588E-02   2.295736E-03   1.730586E-02   1.984425E-03
 Sigmas   :   5.043248E-03   4.746875E-03   3.605330E-03   2.802703E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.38 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 597:       0.01 Time:    1.38 sec
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:45 2016 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  4434.4     0.0584 0.0784 0.0818 0.1036 0.0000 0.0000     0   0.329   0.977
 Powder totals     3830  4434.4     0.0584 0.0784 0.0818 0.1036 0.0000 0.0000     0   0.329

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 598 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4344E+03 ( 7.2772E+00)
 Reduced CHI**2 =  1.167     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2183 R(F**2) =  0.0786
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1332E-03      3.88

 The value of the determinant is  2.3403*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   19.747
             Sigmas  :                                        3.359
             Shft/esd:                                         0.01
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.216
             Sigmas  :                                        0.765
             Shft/esd:                                         0.00
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   19.747
             Sigmas  :                                        3.359
             Shft/esd:                                         0.01
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739   -0.455
             Sigmas  :                                        0.839
             Shft/esd:                                         0.00
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.199
             Sigmas  :                                        0.371
             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: 11.401gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:47 2016 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  0.352762    0.048
             Sigmas  :                            0.000251    0.062
             Shft/esd:                               -0.02     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.304657  0.000000  0.250000    0.048
             Sigmas  :        0.000374                        0.035
             Shft/esd:           -0.02                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.030
             Sigmas  :                                        0.282
             Shft/esd:                                         0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.829
             Sigmas  :                                        0.338
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12997                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.11953                                                                                                       
 Sigmas   :   0.847271E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13425                                                                                                       
 Sigmas   :   0.879589E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.84080                                                                                                       
 Sigmas   :   0.291770                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42847                                                                                                       
 Sigmas   :   0.147598E-01                                                                                                   
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:47 2016 Page  32


 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.61938                                                                                                       
 Sigmas   :   0.591256                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.30732                                                                                                       
 Sigmas   :   0.146024E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.21340                                                                                                       
 Sigmas   :   0.193083                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.073780  9.073780  9.073780    90.000    90.000    90.000     747.076
 Sigmas   :  0.002722  0.002722  0.002722     0.000     0.000     0.000       0.672
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942248  4.942248  4.942248    90.000    90.000    90.000     120.718
 Sigmas   :  0.000454  0.000454  0.000454     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745573  4.745573 12.957895    90.000    90.000   120.000     252.722
 Sigmas   :  0.000238  0.000238  0.001180     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586191  3.586191  5.182258    90.000    90.000    90.000      66.648
 Sigmas   :  0.000743  0.000743  0.001762     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.588977E-01  -6.148011E-01   2.663565E-01  -1.670421E-01   4.036403E-02  -5.953868E-02
 Sigmas   :   5.706602E-03   1.164966E-02   9.020413E-03   8.186468E-03   6.659483E-03   6.057869E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.591337E-02   2.290295E-03   1.730509E-02   1.984212E-03
 Sigmas   :   5.042891E-03   4.746818E-03   3.605359E-03   2.802611E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.31 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 598:       0.00 Time:    1.31 sec

 Convergence was achieved
1Sodalite                                                                    Version        Jul 18 11:15:55 2016 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 Fri Apr 18 09:12:00 2014       |
             |----------------------------------------------------|

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

 The experiment file is: SOD_40TNS_FL.EXP
 The last history record is :
     HSTRY231 GENLES  Win32  Jul 18 11:15:45 2016 Sdsq= 0.443E+04 S/E= 0.397E-02 
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:55 2016 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  Jul 18 11:15:55 2016 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   019.7   1
 O-2     2 O1         24    1    1.0000   0 0.1325   0 0.1718   0 0.4663   0 4.2   2
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   019.7   3
 NA      5 Na1         8  3(111) 1.0000   0 0.2317   0 0.2317   0 0.2317   0-0.5   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 3.2   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 0.3528   6 0.0   7
 O       2 O          18 2(100)  1.0000   0 0.3047   8 0.0000   0 0.2500   0 0.0   9

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:55 2016 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 3.0   A
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 5.8   B
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.073780   9.073780   9.073780   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   :   1.21457E-02   C   1.21457E-02   D   1.21457E-02   E  -2.95578E-10   0  -2.95578E-10   0  -2.95578E-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   
    4.942248   4.942248   4.942248   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   :   4.09403E-02   F   4.09403E-02  10   4.09403E-02  11  -9.96320E-10   0  -9.96320E-10   0  -9.96320E-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   
    4.745573   4.745573  12.957895   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   :   5.92054E-02  12   5.92054E-02  13   5.95568E-03  14   5.92054E-02  15  -7.91507E-10   0  -7.91507E-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   
    3.586191   3.586191   5.182258   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   :   7.77559E-02  16   7.77559E-02  17   3.72359E-02  18  -1.89226E-09   0  -1.30947E-09   0  -1.30947E-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:    1.1195      19
 Dmp/Cnst:    0     1.000  7
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:55 2016 Page   5


 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    4.8408      1A
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    8.6194      1B
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.2134      1C
 Dmp/Cnst:    0     1.000 10

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:55 2016 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  Jul 18 11:15:55 2016 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 1.150E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
1Sodalite                                                           GENLES   Version Win32  Jul 18 11:15:55 2016 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 4.017E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Profile coeff. for function type  3, phase no.  4 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 6.651E+02   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.85890E+00  1D-0.61480E+00  1E 0.26636E+00  1F-0.16704E+00  20 0.40364E-01  21-0.59539E-01  22
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.25913E-01  23 0.22903E-02  24 0.17305E-01  25 0.19842E-02  26

 The constraint matrix has     38 terms
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 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  4434.4     0.0584 0.0783 0.0818 0.1036 0.0000 0.0000     0   0.329   0.977
 Powder totals     3830  4434.4     0.0584 0.0783 0.0818 0.1036 0.0000 0.0000     0   0.329

 No serial correlation in fit at 90% confidence for 1.915 < DWd < 2.085
 Cycle 599 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4344E+03 ( 7.2769E+00)
 Reduced CHI**2 =  1.167     for   30 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2183 R(F**2) =  0.0786
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1331E-03      3.88

 The value of the determinant is  2.3401*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
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   19.774
             Sigmas  :                                        3.366
             Shft/esd:                                         0.01
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O-2   (  2) Values  : 1.000  0.132537  0.171771  0.466276    4.217
             Sigmas  :                                        0.766
             Shft/esd:                                         0.00
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   19.774
             Sigmas  :                                        3.366
             Shft/esd:                                         0.01
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 NA    (  5) Values  : 1.000  0.231739  0.231739  0.231739   -0.455
             Sigmas  :                                        0.839
             Shft/esd:                                         0.00
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.00
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    3.200
             Sigmas  :                                        0.371
             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: 11.401gm/cm**3
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 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.352760    0.048
             Sigmas  :                            0.000251    0.062
             Shft/esd:                               -0.01     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.304654  0.000000  0.250000    0.048
             Sigmas  :        0.000374                        0.035
             Shft/esd:           -0.01                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.032
             Sigmas  :                                        0.282
             Shft/esd:                                         0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    5.831
             Sigmas  :                                        0.338
             Shft/esd:                                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.12996                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.11956                                                                                                       
 Sigmas   :   0.847532E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13424                                                                                                       
 Sigmas   :   0.879833E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.84071                                                                                                       
 Sigmas   :   0.291892                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42844                                                                                                       
 Sigmas   :   0.147661E-01                                                                                                   
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 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.62046                                                                                                       
 Sigmas   :   0.591602                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.30735                                                                                                       
 Sigmas   :   0.146099E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.21347                                                                                                       
 Sigmas   :   0.193188                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.073771  9.073771  9.073771    90.000    90.000    90.000     747.074
 Sigmas   :  0.002722  0.002722  0.002722     0.000     0.000     0.000       0.672
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.942248  4.942248  4.942248    90.000    90.000    90.000     120.718
 Sigmas   :  0.000454  0.000454  0.000454     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.745573  4.745573 12.957897    90.000    90.000   120.000     252.722
 Sigmas   :  0.000238  0.000238  0.001180     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586189  3.586189  5.182259    90.000    90.000    90.000      66.648
 Sigmas   :  0.000743  0.000743  0.001763     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.588974E-01  -6.148026E-01   2.663536E-01  -1.670412E-01   4.035756E-02  -5.954038E-02
 Sigmas   :   5.705528E-03   1.164750E-02   9.018354E-03   8.184868E-03   6.658317E-03   6.057068E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   2.591036E-02   2.287896E-03   1.730449E-02   1.984868E-03
 Sigmas   :   5.042478E-03   4.746496E-03   3.605341E-03   2.802402E-03
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.38 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 599:       0.00 Time:    1.38 sec

 Convergence was achieved
