
----------------------------------------------
     Archiving SOD_60TNS_ONE.EXP as SOD_60TNS_ONE.O01
----------------------------------------------

1Sodalite                                                                    Version        Apr 25 14:29:41 2013 Page   1


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

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

 The last history record is :
     HSTRY309 EXPGUI 1175 1177 (20 changes) -- 04/25/13 14:29:41                 
 Data for bank  1 read from file batch_data.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   0.0530
 Histogram no.  1 on file SOD_60TNS_ONE.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.02 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  8.674130  8.674130  8.674130  angles =    90.000    90.000    90.000
  volume =     652.646
 Lattice parameters for phase 2 are:
  a,b,c  =  4.809467  4.809467  4.809467  angles =    90.000    90.000    90.000
  volume =     111.248
 Lattice parameters for phase 3 are:
  a,b,c  =  4.733710  4.733710 12.924933  angles =    90.000    90.000   120.000
  volume =     250.820
 Lattice parameters for phase 4 are:
  a,b,c  =  3.581517  3.581517  5.159655  angles =    90.000    90.000    90.000
  volume =      66.184
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.428700E+02   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Minimum d-spacing used to generate reflections   0.3941 for phase 1
 Minimum d-spacing used to generate reflections   0.9517 for phase 1
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  2685
 Number of reflections generated for phase 1 is  1031
 Total number of reflections generated for all phases is  1031
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.16 sec. to locate reflection limits.
 CPU time =   0.00 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  212
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 25 14:29:44 2013 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 22:34:33 2011       |
             |----------------------------------------------------|

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

 The experiment file is: SOD_60TNS_ONE.EXP
 The last history record is :
     HSTRY310 POWPREF Win32  Apr 25 14:29:41 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     1    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:44 2013 Page   2


 The atomic and magnetic scattering factors for  8 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
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 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
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 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
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:44 2013 Page   3


 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 
 

 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 3.7   0
 O-2     2 O1         24    1    1.0000   0 0.1481   0 0.1399   0 0.4370   0 1.2   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.7   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   012.2   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1581   0 0.1581   0 0.1581   0 5.2   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.3   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:44 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3529   0-0.2   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0-0.1   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 

 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 0.6   1
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.6   2
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO
                       LNCN   2 1  5X     1.0000 1  5Y     1.0000 1  5Z     1.0000
 Parameter missing - 1  5X   
 Parameter missing - 1  5Y   
 Parameter missing - 1  5Z   

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.674130   8.674130   8.674130   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.809467   4.809467   4.809467   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.733710   4.733710  12.924933   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.581517   3.581517   5.159655   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:44 2013 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.3135       3
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.24   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  Apr 25 14:29:44 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:44 2013 Page   7


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

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 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.  : 0.14118E+01   4-0.56778E+00   5 0.15530E+00   6-0.20638E+00   7 0.72990E-01   8 0.17924E-01   9
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.69652E-01   A 0.10619E-01   B 0.24840E-01   C-0.16918E-01   D-0.42513E-02   E 0.22833E-01   F
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:44 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 3.32495E+07 4.9370 4.7256 5.1284 4.9716 0.0000 0.0000     0   0.001   0.986
 Powder totals     3830 3.32495E+07 4.9370 4.7256 5.1284 4.9716 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 742 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.3249E+07 ( 3.8060E+05)
 Reduced CHI**2 =  8715.     for   15 variables                     

 CPU times for matrix build     1.38 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 742:       0.00 Time:    1.38 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:46 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 3.25766E+07 4.8868 4.6454 5.0844 4.8983 0.0000 0.0000     0   0.001   0.986
 Powder totals     3830 3.25766E+07 4.8868 4.6454 5.0844 4.8983 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 743 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2577E+07 ( 3.7290E+05)
 Reduced CHI**2 =  8539.     for   15 variables                     
 After matrix normalization and Marquardt modification:

    3 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.31350                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:46 2013 Page  10


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   2.369052E-01  -8.792755E-02   1.127261E-02  -2.292772E-02   1.588644E-02   3.312469E-03
 Sigmas   :   7.896318E-02   1.496810E-01   1.394788E-01   1.322611E-01   1.235280E-01   1.171001E-01
 Shift/esd:         -14.88           3.21          -1.03           1.39          -0.46          -0.12
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.147342E-02   9.187516E-04   6.952632E-03  -3.004875E-04   2.245010E-03   4.103426E-03
 Sigmas   :   1.088391E-01   1.037240E-01   9.541646E-02   8.700756E-02   6.703632E-02   4.811429E-02
 Shift/esd:          -0.53          -0.09          -0.19           0.19           0.10          -0.39
 Background coef. sum(shift/error)**2 :    235.41

 CPU times for matrix build     0.59 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 743:     235.41 Time:    0.59 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:46 2013 Page  11


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  22431.     0.1282 0.1245 0.3910 0.2644 0.0000 0.0000     0   0.077   0.986
 Powder totals     3830  22431.     0.1282 0.1245 0.3910 0.2644 0.0000 0.0000     0   0.077

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 744 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.2431E+04 ( 2.1313E+02)
 Reduced CHI**2 =  5.880     for   15 variables                     
 After matrix normalization and Marquardt modification:

    3 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.31350                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:47 2013 Page  12


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   2.369235E-01  -8.790258E-02   1.129975E-02  -2.290801E-02   1.591257E-02   3.335821E-03
 Sigmas   :   2.072051E-03   3.927738E-03   3.660024E-03   3.470626E-03   3.241465E-03   3.072793E-03
 Shift/esd:           0.01           0.01           0.01           0.01           0.01           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.149885E-02   9.364642E-04   6.968695E-03  -2.900556E-04   2.253079E-03   4.106019E-03
 Sigmas   :   2.856017E-03   2.721794E-03   2.503797E-03   2.283142E-03   1.759082E-03   1.262554E-03
 Shift/esd:           0.01           0.01           0.01           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.59 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 744:       0.00 Time:    0.59 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:47 2013 Page  13


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  30611.     0.1498 0.1398 0.3486 0.2539 0.0000 0.0000     0   0.074   0.986
 Powder totals     3830  30611.     0.1498 0.1398 0.3486 0.2539 0.0000 0.0000     0   0.074

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 745 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.0611E+04 ( 3.0676E+02)
 Reduced CHI**2 =  8.024     for   15 variables                     
 After matrix normalization and Marquardt modification:

    3 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.31350                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:47 2013 Page  14


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   2.277390E-01  -8.970869E-02   1.695674E-02  -2.250065E-02   1.727872E-02   5.971069E-03
 Sigmas   :   2.420513E-03   4.588276E-03   4.275539E-03   4.054290E-03   3.786590E-03   3.589552E-03
 Shift/esd:          -3.79          -0.39           1.32           0.10           0.36           0.73
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.273537E-02  -3.466954E-03   1.137788E-03  -3.067548E-03   2.373589E-03   3.667294E-03
 Sigmas   :   3.336320E-03   3.179525E-03   2.924867E-03   2.667103E-03   2.054911E-03   1.474881E-03
 Shift/esd:           0.37          -1.38          -1.99          -1.04           0.06          -0.30
 Background coef. sum(shift/error)**2 :     24.19

 CPU times for matrix build     0.58 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 745:      24.19 Time:    0.59 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:47 2013 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  29687.     0.1475 0.1297 0.3904 0.2829 0.0000 0.0000     0   0.073   0.986
 Powder totals     3830  29687.     0.1475 0.1297 0.3904 0.2829 0.0000 0.0000     0   0.073

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 746 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.9687E+04 ( 2.9619E+02)
 Reduced CHI**2 =  7.782     for   15 variables                     
 After matrix normalization and Marquardt modification:

    3 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.31350                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:48 2013 Page  16


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   2.286958E-01  -9.158061E-02   1.610288E-02  -2.196250E-02   1.616914E-02   5.032077E-03
 Sigmas   :   2.383734E-03   4.518557E-03   4.210573E-03   3.992686E-03   3.729054E-03   3.535009E-03
 Shift/esd:           0.40          -0.41          -0.20           0.13          -0.30          -0.27
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.263669E-02  -4.510381E-03   2.568961E-04  -3.188413E-03   1.069450E-03   1.889455E-03
 Sigmas   :   3.285625E-03   3.131212E-03   2.880424E-03   2.626577E-03   2.023687E-03   1.452470E-03
 Shift/esd:          -0.03          -0.33          -0.31          -0.05          -0.64          -1.22
 Background coef. sum(shift/error)**2 :      2.67

 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 746:       2.67 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:48 2013 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  43750.     0.1791 0.1487 0.4013 0.2988 0.0000 0.0000     0   0.061   0.986
 Powder totals     3830  43750.     0.1791 0.1487 0.4013 0.2988 0.0000 0.0000     0   0.061

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 747 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.3750E+04 ( 4.5718E+02)
 Reduced CHI**2 =  11.47     for   15 variables                     
 After matrix normalization and Marquardt modification:

    3 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.31350                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:49 2013 Page  18


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   2.223434E-01  -9.272535E-02   1.913938E-02  -2.260597E-02   1.738287E-02   7.709668E-03
 Sigmas   :   2.893738E-03   5.485311E-03   5.111433E-03   4.846928E-03   4.526891E-03   4.291331E-03
 Shift/esd:          -2.20          -0.21           0.59          -0.13           0.27           0.62
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.372839E-02  -6.526989E-03  -2.681863E-03  -4.941178E-03   8.921529E-04   1.854684E-03
 Sigmas   :   3.988591E-03   3.801141E-03   3.496696E-03   3.188538E-03   2.456658E-03   1.763229E-03
 Shift/esd:           0.27          -0.53          -0.84          -0.55          -0.07          -0.02
 Background coef. sum(shift/error)**2 :      7.06

 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 747:       7.06 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:49 2013 Page  19


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  41146.     0.1737 0.1490 0.4178 0.3143 0.0000 0.0000     0   0.062   0.986
 Powder totals     3830  41146.     0.1737 0.1490 0.4178 0.3143 0.0000 0.0000     0   0.062

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 748 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1146E+04 ( 4.2737E+02)
 Reduced CHI**2 =  10.79     for   15 variables                     
 After matrix normalization and Marquardt modification:

    3 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.31350                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:49 2013 Page  20


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   2.233019E-01  -9.395854E-02   1.885647E-02  -2.171535E-02   1.659288E-02   7.179398E-03
 Sigmas   :   2.806308E-03   5.319580E-03   4.956998E-03   4.700485E-03   4.390118E-03   4.161675E-03
 Shift/esd:           0.34          -0.23          -0.06           0.19          -0.18          -0.13
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.381949E-02  -6.957370E-03  -3.013768E-03  -4.510021E-03   5.269551E-04   1.016316E-03
 Sigmas   :   3.868081E-03   3.686295E-03   3.391049E-03   3.092201E-03   2.382434E-03   1.709956E-03
 Shift/esd:           0.02          -0.12          -0.10           0.14          -0.15          -0.49
 Background coef. sum(shift/error)**2 :      0.57

 CPU times for matrix build     0.59 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 748:       0.57 Time:    0.59 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:49 2013 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  53229.     0.1975 0.1611 0.4403 0.3296 0.0000 0.0000     0   0.056   0.986
 Powder totals     3830  53229.     0.1975 0.1611 0.4403 0.3296 0.0000 0.0000     0   0.056

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 749 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.3229E+04 ( 5.6570E+02)
 Reduced CHI**2 =  13.95     for   15 variables                     
 After matrix normalization and Marquardt modification:

    3 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.31350                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:50 2013 Page  22


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   2.185463E-01  -9.449652E-02   2.130575E-02  -2.228587E-02   1.744682E-02   1.025122E-02
 Sigmas   :   3.191867E-03   6.050438E-03   5.638041E-03   5.346285E-03   4.993276E-03   4.733447E-03
 Shift/esd:          -1.49          -0.09           0.43          -0.11           0.17           0.65
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.585958E-02  -7.084797E-03  -4.134663E-03  -5.007995E-03   8.850418E-04   1.676605E-03
 Sigmas   :   4.399517E-03   4.192756E-03   3.856945E-03   3.517039E-03   2.709757E-03   1.944886E-03
 Shift/esd:           0.46          -0.03          -0.29          -0.14           0.13           0.34
 Background coef. sum(shift/error)**2 :      3.33

 CPU times for matrix build     0.59 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 749:       3.33 Time:    0.59 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:50 2013 Page  23


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  48315.     0.1882 0.1621 0.4428 0.3315 0.0000 0.0000     0   0.058   0.986
 Powder totals     3830  48315.     0.1882 0.1621 0.4428 0.3315 0.0000 0.0000     0   0.058

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 750 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.8315E+04 ( 5.0945E+02)
 Reduced CHI**2 =  12.66     for   15 variables                     
 After matrix normalization and Marquardt modification:

    3 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.31350                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:51 2013 Page  24


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   2.193945E-01  -9.534886E-02   2.129752E-02  -2.139650E-02   1.688936E-02   9.846701E-03
 Sigmas   :   3.040980E-03   5.764419E-03   5.371517E-03   5.093554E-03   4.757232E-03   4.509686E-03
 Shift/esd:           0.28          -0.15           0.00           0.17          -0.12          -0.09
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.614044E-02  -7.190506E-03  -4.277142E-03  -4.569608E-03   1.061196E-03   1.286041E-03
 Sigmas   :   4.191542E-03   3.994554E-03   3.674618E-03   3.350780E-03   2.581660E-03   1.852947E-03
 Shift/esd:           0.07          -0.03          -0.04           0.13           0.07          -0.21
 Background coef. sum(shift/error)**2 :      0.22

 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 750:       0.22 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:51 2013 Page  25


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  57764.     0.2058 0.1728 0.4639 0.3452 0.0000 0.0000     0   0.054   0.986
 Powder totals     3830  57764.     0.2058 0.1728 0.4639 0.3452 0.0000 0.0000     0   0.054

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 751 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7764E+04 ( 6.1763E+02)
 Reduced CHI**2 =  15.14     for   15 variables                     
 After matrix normalization and Marquardt modification:

    3 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.31350                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:29:51 2013 Page  26


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   2.154024E-01  -9.559191E-02   2.375396E-02  -2.202413E-02   1.745059E-02   1.324017E-02
 Sigmas   :   3.325080E-03   6.302955E-03   5.873346E-03   5.569414E-03   5.201672E-03   4.930999E-03
 Shift/esd:          -1.20          -0.04           0.42          -0.11           0.11           0.69
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.924835E-02  -6.225763E-03  -4.337884E-03  -3.920318E-03   1.883714E-03   1.955186E-03
 Sigmas   :   4.583132E-03   4.367741E-03   4.017916E-03   3.663823E-03   2.822849E-03   2.026057E-03
 Shift/esd:           0.68           0.22          -0.02           0.18           0.29           0.33
 Background coef. sum(shift/error)**2 :      2.85

 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 751:       2.85 Time:    0.61 sec

----------------------------------------------
     Archiving SOD_60TNS_ONE.EXP as SOD_60TNS_ONE.O03
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 11:06:42 2013 Page   1


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

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

 The last history record is :
     HSTRY312 EXPGUI 1175 1177 (1 changes) -- 04/30/13 11:06:41                  
 Data for bank  1 read from file PRL73928_73930-0.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   0.0323
 Histogram no.  1 on file SOD_60TNS_ONE.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  8.674130  8.674130  8.674130  angles =    90.000    90.000    90.000
  volume =     652.646
 Lattice parameters for phase 2 are:
  a,b,c  =  4.809467  4.809467  4.809467  angles =    90.000    90.000    90.000
  volume =     111.248
 Lattice parameters for phase 3 are:
  a,b,c  =  4.733710  4.733710 12.924933  angles =    90.000    90.000   120.000
  volume =     250.820
 Lattice parameters for phase 4 are:
  a,b,c  =  3.581517  3.581517  5.159655  angles =    90.000    90.000    90.000
  volume =      66.184
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.428700E+02   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Minimum d-spacing used to generate reflections   0.3941 for phase 1
 Minimum d-spacing used to generate reflections   0.9517 for phase 1
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  2685
 Number of reflections generated for phase 1 is  1031
 Total number of reflections generated for all phases is  1031
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.16 sec. to locate reflection limits.
 CPU time =   0.02 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  212
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 30 11:06:45 2013 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 22:34:33 2011       |
             |----------------------------------------------------|

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

 The experiment file is: SOD_60TNS_ONE.EXP
 The last history record is :
     HSTRY313 POWPREF Win32  Apr 30 11:06:42 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:45 2013 Page   2


 The atomic and magnetic scattering factors for  8 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
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 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
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 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
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:45 2013 Page   3


 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 
 

 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 3.7   0
 O-2     2 O1         24    1    1.0000   0 0.1481   0 0.1399   0 0.4370   0 1.2   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.7   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   012.2   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1581   0 0.1581   0 0.1581   0 5.2   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.3   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:45 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3529   0-0.2   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0-0.1   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 

 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 0.6   1
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.6   2
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO
                       LNCN   2 1  5X     1.0000 1  5Y     1.0000 1  5Z     1.0000
 Parameter missing - 1  5X   
 Parameter missing - 1  5Y   
 Parameter missing - 1  5Z   

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.674130   8.674130   8.674130   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.809467   4.809467   4.809467   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.733710   4.733710  12.924933   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.581517   3.581517   5.159655   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:45 2013 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.3135       3
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.24   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  Apr 30 11:06:45 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:45 2013 Page   7


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

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 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.  : 0.21540E+00   4-0.95592E-01   5 0.23754E-01   6-0.22024E-01   7 0.17451E-01   8 0.13240E-01   9
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.19248E-01   A-0.62258E-02   B-0.43379E-02   C-0.39203E-02   D 0.18837E-02   E 0.19552E-02   F
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:45 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 2.69359E+06 0.8561 0.8548 0.8570 0.8553 0.0000 0.0000     0   0.000   0.986
 Powder totals     3830 2.69359E+06 0.8561 0.8548 0.8570 0.8553 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 752 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.6936E+06 ( 3.0793E+04)
 Reduced CHI**2 =  706.1     for   15 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9972

 CPU times for matrix build     1.39 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 752:       0.00 Time:    1.39 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:46 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 2.69359E+06 0.8561 0.8548 0.8570 0.8553 0.0000 0.0000     0   0.000   0.986
 Powder totals     3830 2.69359E+06 0.8561 0.8548 0.8570 0.8553 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 753 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.6936E+06 ( 3.0793E+04)
 Reduced CHI**2 =  706.1     for   15 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9972
 After matrix normalization and Marquardt modification:

    2 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1777E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2297*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:47 2013 Page  10


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57537                                                                                                       
 Sigmas   :   0.870091                                                                                                       
 Shift/esd:       0.30                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.09

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.526649E+00  -6.880978E-01   1.371970E-01  -1.968509E-01   8.093151E-02   9.424980E-03
 Sigmas   :   8.856460E-02   1.668295E-01   1.553326E-01   1.477573E-01   1.381860E-01   1.312304E-01
 Shift/esd:          14.81          -3.55           0.73          -1.18           0.46          -0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.339616E-02   1.444086E-02   1.723197E-02  -2.779106E-02  -1.364996E-03   2.468710E-02
 Sigmas   :   1.222997E-01   1.173401E-01   1.086899E-01   9.907123E-02   7.587956E-02   5.513462E-02
 Shift/esd:           0.44           0.18           0.20          -0.24          -0.04           0.41
 Background coef. sum(shift/error)**2 :    234.46

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 753:     234.55 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:47 2013 Page  11


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026   0.986
 Powder totals     3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 754 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9207E+04 ( 8.6310E+02)
 Reduced CHI**2 =  20.76     for   15 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9875
 After matrix normalization and Marquardt modification:

    2 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1777E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2297*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:47 2013 Page  12


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57539                                                                                                       
 Sigmas   :   0.149204                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.526612E+00  -6.881675E-01   1.371385E-01  -1.969002E-01   8.089031E-02   9.386552E-03
 Sigmas   :   1.518711E-02   2.860802E-02   2.663652E-02   2.533750E-02   2.369621E-02   2.250347E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.336314E-02   1.441291E-02   1.721062E-02  -2.780737E-02  -1.374581E-03   2.468284E-02
 Sigmas   :   2.097202E-02   2.012154E-02   1.863821E-02   1.698879E-02   1.301187E-02   9.454517E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 754:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:47 2013 Page  13


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026   0.986
 Powder totals     3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 755 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9207E+04 ( 8.6310E+02)
 Reduced CHI**2 =  20.76     for   15 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9875
 After matrix normalization and Marquardt modification:

    2 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1777E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2297*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:48 2013 Page  14


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57539                                                                                                       
 Sigmas   :   0.149204                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.526611E+00  -6.881679E-01   1.371381E-01  -1.969006E-01   8.088993E-02   9.386200E-03
 Sigmas   :   1.518711E-02   2.860802E-02   2.663652E-02   2.533751E-02   2.369622E-02   2.250348E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.336280E-02   1.441261E-02   1.721037E-02  -2.780753E-02  -1.374638E-03   2.468283E-02
 Sigmas   :   2.097202E-02   2.012155E-02   1.863822E-02   1.698880E-02   1.301187E-02   9.454519E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.67 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 755:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:48 2013 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026   0.986
 Powder totals     3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 756 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9207E+04 ( 8.6310E+02)
 Reduced CHI**2 =  20.76     for   15 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9875
 After matrix normalization and Marquardt modification:

    2 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1777E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2297*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:49 2013 Page  16


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57539                                                                                                       
 Sigmas   :   0.149204                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.526612E+00  -6.881676E-01   1.371385E-01  -1.969002E-01   8.089025E-02   9.386507E-03
 Sigmas   :   1.518711E-02   2.860802E-02   2.663652E-02   2.533751E-02   2.369622E-02   2.250348E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.336307E-02   1.441285E-02   1.721056E-02  -2.780737E-02  -1.374538E-03   2.468288E-02
 Sigmas   :   2.097202E-02   2.012155E-02   1.863822E-02   1.698880E-02   1.301187E-02   9.454519E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 756:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:49 2013 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026   0.986
 Powder totals     3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 757 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9207E+04 ( 8.6310E+02)
 Reduced CHI**2 =  20.76     for   15 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9875
 After matrix normalization and Marquardt modification:

    2 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1777E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2297*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:49 2013 Page  18


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57539                                                                                                       
 Sigmas   :   0.149204                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.526612E+00  -6.881675E-01   1.371385E-01  -1.969002E-01   8.089028E-02   9.386518E-03
 Sigmas   :   1.518711E-02   2.860802E-02   2.663652E-02   2.533751E-02   2.369622E-02   2.250348E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.336309E-02   1.441287E-02   1.721059E-02  -2.780736E-02  -1.374539E-03   2.468287E-02
 Sigmas   :   2.097202E-02   2.012155E-02   1.863822E-02   1.698880E-02   1.301187E-02   9.454519E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 757:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:49 2013 Page  19


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026   0.986
 Powder totals     3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 758 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9207E+04 ( 8.6310E+02)
 Reduced CHI**2 =  20.76     for   15 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9875
 After matrix normalization and Marquardt modification:

    2 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1777E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2297*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:50 2013 Page  20


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57539                                                                                                       
 Sigmas   :   0.149204                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.526612E+00  -6.881675E-01   1.371386E-01  -1.969001E-01   8.089036E-02   9.386606E-03
 Sigmas   :   1.518711E-02   2.860802E-02   2.663652E-02   2.533751E-02   2.369622E-02   2.250348E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.336316E-02   1.441293E-02   1.721062E-02  -2.780734E-02  -1.374538E-03   2.468287E-02
 Sigmas   :   2.097202E-02   2.012155E-02   1.863822E-02   1.698880E-02   1.301187E-02   9.454519E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 758:       0.00 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:50 2013 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026   0.986
 Powder totals     3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 759 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9207E+04 ( 8.6310E+02)
 Reduced CHI**2 =  20.76     for   15 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9875
 After matrix normalization and Marquardt modification:

    2 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1777E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2297*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:51 2013 Page  22


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57539                                                                                                       
 Sigmas   :   0.149204                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.526611E+00  -6.881678E-01   1.371382E-01  -1.969005E-01   8.089004E-02   9.386312E-03
 Sigmas   :   1.518711E-02   2.860802E-02   2.663652E-02   2.533751E-02   2.369622E-02   2.250348E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.336289E-02   1.441269E-02   1.721043E-02  -2.780748E-02  -1.374604E-03   2.468285E-02
 Sigmas   :   2.097202E-02   2.012155E-02   1.863822E-02   1.698880E-02   1.301187E-02   9.454518E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 759:       0.00 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:51 2013 Page  23


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026   0.986
 Powder totals     3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 760 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9207E+04 ( 8.6310E+02)
 Reduced CHI**2 =  20.76     for   15 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9875
 After matrix normalization and Marquardt modification:

    2 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1777E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2297*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:51 2013 Page  24


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57539                                                                                                       
 Sigmas   :   0.149204                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.526612E+00  -6.881677E-01   1.371384E-01  -1.969003E-01   8.089016E-02   9.386405E-03
 Sigmas   :   1.518711E-02   2.860802E-02   2.663652E-02   2.533751E-02   2.369622E-02   2.250348E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.336298E-02   1.441278E-02   1.721050E-02  -2.780742E-02  -1.374579E-03   2.468286E-02
 Sigmas   :   2.097202E-02   2.012155E-02   1.863822E-02   1.698880E-02   1.301187E-02   9.454518E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 760:       0.00 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:51 2013 Page  25


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026   0.986
 Powder totals     3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 761 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9207E+04 ( 8.6310E+02)
 Reduced CHI**2 =  20.76     for   15 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9875
 After matrix normalization and Marquardt modification:

    2 Columns of the    15 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1777E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2297*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:52 2013 Page  26


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.57539                                                                                                       
 Sigmas   :   0.149204                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.526611E+00  -6.881679E-01   1.371382E-01  -1.969005E-01   8.088999E-02   9.386267E-03
 Sigmas   :   1.518711E-02   2.860802E-02   2.663652E-02   2.533751E-02   2.369622E-02   2.250348E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.336286E-02   1.441266E-02   1.721040E-02  -2.780749E-02  -1.374612E-03   2.468285E-02
 Sigmas   :   2.097202E-02   2.012155E-02   1.863822E-02   1.698880E-02   1.301187E-02   9.454518E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 761:       0.00 Time:    0.64 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_60TNS_ONE.EXP as SOD_60TNS_ONE.O05
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 11:06:58 2013 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 22:34:33 2011       |
             |----------------------------------------------------|

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

 The experiment file is: SOD_60TNS_ONE.EXP
 The last history record is :
     HSTRY315 EXPGUI 1175 1177 (1 changes) -- 04/30/13 11:06:57                  
 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    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:58 2013 Page   2


 The atomic and magnetic scattering factors for  8 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
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 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
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 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
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:58 2013 Page   3


 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 
 

 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 3.7   0
 O-2     2 O1         24    1    1.0000   0 0.1481   0 0.1399   0 0.4370   0 1.2   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.7   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   012.2   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1581   0 0.1581   0 0.1581   0 5.2   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.3   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:58 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3529   0-0.2   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0-0.1   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 

 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 0.6   1
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.6   2
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO
                       LNCN   2 1  5X     1.0000 1  5Y     1.0000 1  5Z     1.0000
 Parameter missing - 1  5X   
 Parameter missing - 1  5Y   
 Parameter missing - 1  5Z   

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.674130   8.674130   8.674130   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   :   1.32907E-02   3   1.32907E-02   4   1.32907E-02   5  -3.23442E-10   0  -3.23442E-10   0  -3.23442E-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   
    4.809467   4.809467   4.809467   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.733710   4.733710  12.924933   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.581517   3.581517   5.159655   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:58 2013 Page   5


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

 Phase/element fractions for phase no.  2

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.5754       6
 Dmp/Cnst:    0     1.000  2

 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  Apr 30 11:06:58 2013 Page   6

 Extinction coefficients for phase no.  2:

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:58 2013 Page   7


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

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

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

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.15266E+01   7-0.68817E+00   8 0.13714E+00   9-0.19690E+00   A 0.80890E-01   B 0.93863E-02   C
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.73363E-01   D 0.14413E-01   E 0.17210E-01   F-0.27808E-01  10-0.13746E-02  11 0.24683E-01  12

 The constraint matrix has     18 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:58 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026   0.986
 Powder totals     3830  79207.     0.1468 0.1236 0.4602 0.2719 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 762 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9207E+04 ( 8.6322E+02)
 Reduced CHI**2 =  20.77     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9875
 After matrix normalization and Marquardt modification:

    2 Columns of the    16 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1774E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2264*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.692gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:58 2013 Page   9


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.58422                                                                                                       
 Sigmas   :   0.149260                                                                                                       
 Shift/esd:       0.06                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.678545  8.678545  8.678545    90.000    90.000    90.000     653.643
 Sigmas   :  0.003302  0.003302  0.003302     0.000     0.000     0.000       0.746
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     21.49

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.526459E+00  -6.884446E-01   1.369272E-01  -1.969225E-01   8.096705E-02   9.376463E-03
 Sigmas   :   1.518920E-02   2.861195E-02   2.664013E-02   2.534083E-02   2.369935E-02   2.250643E-02
 Shift/esd:          -0.01          -0.01          -0.01           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.333340E-02   1.431615E-02   1.683502E-02  -2.838862E-02  -1.829055E-03   2.456662E-02
 Sigmas   :   2.097478E-02   2.012422E-02   1.864119E-02   1.699241E-02   1.301469E-02   9.455858E-03
 Shift/esd:           0.00           0.00          -0.02          -0.03          -0.03          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 762:       7.17 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:58 2013 Page  10


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  79072.     0.1467 0.1235 0.4597 0.2719 0.0000 0.0000     0   0.026   0.987
 Powder totals     3830  79072.     0.1467 0.1235 0.4597 0.2719 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 763 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9072E+04 ( 8.6168E+02)
 Reduced CHI**2 =  20.73     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9894
 After matrix normalization and Marquardt modification:

    2 Columns of the    16 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1774E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2266*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.688gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:59 2013 Page  11


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.62870                                                                                                       
 Sigmas   :   0.149379                                                                                                       
 Shift/esd:       0.30                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.09

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.682024  8.682024  8.682024    90.000    90.000    90.000     654.430
 Sigmas   :  0.003291  0.003291  0.003291     0.000     0.000     0.000       0.744
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     13.42

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.525901E+00  -6.887743E-01   1.370016E-01  -1.969598E-01   8.117034E-02   9.521314E-03
 Sigmas   :   1.517720E-02   2.858804E-02   2.661730E-02   2.531930E-02   2.367932E-02   2.248730E-02
 Shift/esd:          -0.04          -0.01           0.00           0.00           0.01           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.320474E-02   1.383786E-02   1.609048E-02  -2.900849E-02  -2.032402E-03   2.459290E-02
 Sigmas   :   2.095700E-02   2.010758E-02   1.862751E-02   1.698043E-02   1.300397E-02   9.447699E-03
 Shift/esd:          -0.01          -0.02          -0.04          -0.04          -0.02           0.00
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 763:       4.57 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:06:59 2013 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  78985.     0.1466 0.1237 0.4594 0.2727 0.0000 0.0000     0   0.026   0.988
 Powder totals     3830  78985.     0.1466 0.1237 0.4594 0.2727 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 764 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8985E+04 ( 8.6069E+02)
 Reduced CHI**2 =  20.71     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9881
 After matrix normalization and Marquardt modification:

    2 Columns of the    16 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1774E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2265*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.685gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:00 2013 Page  13


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.65603                                                                                                       
 Sigmas   :   0.149406                                                                                                       
 Shift/esd:       0.18                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.03

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.684690  8.684690  8.684690    90.000    90.000    90.000     655.033
 Sigmas   :  0.003208  0.003208  0.003208     0.000     0.000     0.000       0.726
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      8.30

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.525537E+00  -6.890122E-01   1.370246E-01  -1.969821E-01   8.130785E-02   9.611746E-03
 Sigmas   :   1.516963E-02   2.857265E-02   2.660245E-02   2.530534E-02   2.366635E-02   2.247489E-02
 Shift/esd:          -0.02          -0.01           0.00           0.00           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.311083E-02   1.351700E-02   1.558486E-02  -2.944909E-02  -2.201590E-03   2.459874E-02
 Sigmas   :   2.094550E-02   2.009699E-02   1.861920E-02   1.697322E-02   1.299712E-02   9.442378E-03
 Shift/esd:           0.00          -0.02          -0.03          -0.03          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 764:       2.80 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:00 2013 Page  14


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  78932.     0.1465 0.1238 0.4592 0.2733 0.0000 0.0000     0   0.026   0.989
 Powder totals     3830  78932.     0.1465 0.1238 0.4592 0.2733 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 765 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8932E+04 ( 8.6007E+02)
 Reduced CHI**2 =  20.70     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9887
 After matrix normalization and Marquardt modification:

    2 Columns of the    16 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1775E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2263*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.682gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:00 2013 Page  15


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.67239                                                                                                       
 Sigmas   :   0.149391                                                                                                       
 Shift/esd:       0.11                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.686777  8.686777  8.686777    90.000    90.000    90.000     655.505
 Sigmas   :  0.003160  0.003160  0.003160     0.000     0.000     0.000       0.715
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      5.24

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.525303E+00  -6.891818E-01   1.370206E-01  -1.969951E-01   8.139957E-02   9.666571E-03
 Sigmas   :   1.516518E-02   2.856334E-02   2.659334E-02   2.529681E-02   2.365846E-02   2.246731E-02
 Shift/esd:          -0.02          -0.01           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.304292E-02   1.330406E-02   1.524499E-02  -2.975908E-02  -2.337290E-03   2.459414E-02
 Sigmas   :   2.093851E-02   2.009070E-02   1.861461E-02   1.696931E-02   1.299303E-02   9.439107E-03
 Shift/esd:           0.00          -0.01          -0.02          -0.02          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 765:       1.76 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:00 2013 Page  16


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  78898.     0.1465 0.1240 0.4590 0.2738 0.0000 0.0000     0   0.026   0.990
 Powder totals     3830  78898.     0.1465 0.1240 0.4590 0.2738 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 766 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8898E+04 ( 8.5969E+02)
 Reduced CHI**2 =  20.69     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9851
 After matrix normalization and Marquardt modification:

    2 Columns of the    16 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1775E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2261*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.680gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:01 2013 Page  17


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.68249                                                                                                       
 Sigmas   :   0.149362                                                                                                       
 Shift/esd:       0.07                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.688439  8.688439  8.688439    90.000    90.000    90.000     655.881
 Sigmas   :  0.003133  0.003133  0.003133     0.000     0.000     0.000       0.710
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.38

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.525147E+00  -6.893075E-01   1.370044E-01  -1.970027E-01   8.146365E-02   9.701224E-03
 Sigmas   :   1.516255E-02   2.855761E-02   2.658762E-02   2.529148E-02   2.365354E-02   2.246256E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.299233E-02   1.315697E-02   1.500692E-02  -2.998567E-02  -2.447255E-03   2.458531E-02
 Sigmas   :   2.093414E-02   2.008690E-02   1.861211E-02   1.696726E-02   1.299056E-02   9.437050E-03
 Shift/esd:           0.00          -0.01          -0.01          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 766:       1.13 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:01 2013 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  78877.     0.1465 0.1242 0.4588 0.2742 0.0000 0.0000     0   0.026   0.990
 Powder totals     3830  78877.     0.1465 0.1242 0.4588 0.2742 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 767 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8877E+04 ( 8.5945E+02)
 Reduced CHI**2 =  20.68     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9834
 After matrix normalization and Marquardt modification:

    2 Columns of the    16 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1775E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2258*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.679gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:02 2013 Page  19


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.68889                                                                                                       
 Sigmas   :   0.149328                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.689782  8.689782  8.689782    90.000    90.000    90.000     656.185
 Sigmas   :  0.003118  0.003118  0.003118     0.000     0.000     0.000       0.706
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.23

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.525038E+00  -6.894037E-01   1.369835E-01  -1.970072E-01   8.151004E-02   9.723662E-03
 Sigmas   :   1.516093E-02   2.855389E-02   2.658385E-02   2.528798E-02   2.365033E-02   2.245945E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.295306E-02   1.305099E-02   1.483340E-02  -3.015719E-02  -2.537642E-03   2.457496E-02
 Sigmas   :   2.093130E-02   2.008451E-02   1.861075E-02   1.696619E-02   1.298900E-02   9.435697E-03
 Shift/esd:           0.00          -0.01          -0.01          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 767:       0.74 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:02 2013 Page  20


 Restraint data statistics:
 No restraints used

 Powder data 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  78862.     0.1465 0.1243 0.4586 0.2746 0.0000 0.0000     0   0.026   0.991
 Powder totals     3830  78862.     0.1465 0.1243 0.4586 0.2746 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 768 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8862E+04 ( 8.5928E+02)
 Reduced CHI**2 =  20.68     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9839
 After matrix normalization and Marquardt modification:

    2 Columns of the    16 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1775E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2256*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.678gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:02 2013 Page  21


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.69303                                                                                                       
 Sigmas   :   0.149294                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.690880  8.690880  8.690880    90.000    90.000    90.000     656.434
 Sigmas   :  0.003108  0.003108  0.003108     0.000     0.000     0.000       0.704
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.50

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.524959E+00  -6.894789E-01   1.369616E-01  -1.970095E-01   8.154498E-02   9.738879E-03
 Sigmas   :   1.515996E-02   2.855153E-02   2.658139E-02   2.528571E-02   2.364827E-02   2.245744E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.292213E-02   1.297245E-02   1.470322E-02  -3.029038E-02  -2.612728E-03   2.456447E-02
 Sigmas   :   2.092947E-02   2.008303E-02   1.861007E-02   1.696572E-02   1.298801E-02   9.434795E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 768:       0.50 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:02 2013 Page  22


 Restraint data statistics:
 No restraints used

 Powder data 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  78853.     0.1465 0.1245 0.4585 0.2749 0.0000 0.0000     0   0.026   0.991
 Powder totals     3830  78853.     0.1465 0.1245 0.4585 0.2749 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 769 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8853E+04 ( 8.5917E+02)
 Reduced CHI**2 =  20.67     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9836
 After matrix normalization and Marquardt modification:

    2 Columns of the    16 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1776E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2254*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.677gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:03 2013 Page  23


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.69575                                                                                                       
 Sigmas   :   0.149264                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.691785  8.691785  8.691785    90.000    90.000    90.000     656.639
 Sigmas   :  0.003103  0.003103  0.003103     0.000     0.000     0.000       0.703
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.02

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.524901E+00  -6.895400E-01   1.369396E-01  -1.970115E-01   8.157110E-02   9.748548E-03
 Sigmas   :   1.515936E-02   2.854994E-02   2.657969E-02   2.528416E-02   2.364686E-02   2.245605E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.289654E-02   1.291190E-02   1.460252E-02  -3.039640E-02  -2.675687E-03   2.455437E-02
 Sigmas   :   2.092822E-02   2.008207E-02   1.860977E-02   1.696557E-02   1.298737E-02   9.434174E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 769:       0.34 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:03 2013 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  78846.     0.1465 0.1245 0.4584 0.2751 0.0000 0.0000     0   0.026   0.991
 Powder totals     3830  78846.     0.1465 0.1245 0.4584 0.2751 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 770 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8846E+04 ( 8.5910E+02)
 Reduced CHI**2 =  20.67     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9827
 After matrix normalization and Marquardt modification:

    2 Columns of the    16 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1776E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2251*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.676gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:04 2013 Page  25


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.69756                                                                                                       
 Sigmas   :   0.149236                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.692537  8.692537  8.692537    90.000    90.000    90.000     656.810
 Sigmas   :  0.003099  0.003099  0.003099     0.000     0.000     0.000       0.703
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.71

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.524858E+00  -6.895889E-01   1.369199E-01  -1.970120E-01   8.159229E-02   9.755926E-03
 Sigmas   :   1.515904E-02   2.854895E-02   2.657857E-02   2.528315E-02   2.364596E-02   2.245515E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.287610E-02   1.286514E-02   1.452372E-02  -3.048155E-02  -2.728416E-03   2.454524E-02
 Sigmas   :   2.092742E-02   2.008151E-02   1.860975E-02   1.696565E-02   1.298698E-02   9.433749E-03
 Shift/esd:           0.00           0.00           0.00          -0.01           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 770:       0.24 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:04 2013 Page  26


 Restraint data statistics:
 No restraints used

 Powder data 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  78841.     0.1465 0.1246 0.4583 0.2753 0.0000 0.0000     0   0.026   0.991
 Powder totals     3830  78841.     0.1465 0.1246 0.4583 0.2753 0.0000 0.0000     0   0.026

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 771 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8841E+04 ( 8.5904E+02)
 Reduced CHI**2 =  20.67     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs =  998 R(F**2) =  0.9820
 After matrix normalization and Marquardt modification:

    2 Columns of the    16 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1776E-02      2.75
         Variable 4  2UISO was not refined
         Variable 4  1UISO was not refined

 The value of the determinant is  3.2249*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.675gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.371gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.050gm/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    0.601
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.596
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.183gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:07:04 2013 Page  27


 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.69879                                                                                                       
 Sigmas   :   0.149212                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.693167  8.693167  8.693167    90.000    90.000    90.000     656.953
 Sigmas   :  0.003097  0.003097  0.003097     0.000     0.000     0.000       0.702
 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.   :   1.524824E+00  -6.896297E-01   1.369014E-01  -1.970126E-01   8.160865E-02   9.760722E-03
 Sigmas   :   1.515882E-02   2.854818E-02   2.657770E-02   2.528236E-02   2.364526E-02   2.245446E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   7.285870E-02   1.282761E-02   1.446036E-02  -3.055137E-02  -2.773149E-03   2.453699E-02
 Sigmas   :   2.092682E-02   2.008113E-02   1.860982E-02   1.696580E-02   1.298673E-02   9.433450E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 771:       0.17 Time:    0.64 sec
