
----------------------------------------------
     Archiving SOD_28TNS_ONE.EXP as SOD_28TNS_ONE.O01
----------------------------------------------

1Sodalite                                                                    Version        Apr 25 13:54:06 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 :
     HSTRY293 EXPGUI 1175 1177 (21 changes) -- 04/25/13 13:54:05                 
 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_28TNS_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  =  8.857462  8.857462  8.857462  angles =    90.000    90.000    90.000
  volume =     694.909
 Lattice parameters for phase 2 are:
  a,b,c  =  4.906555  4.906555  4.906555  angles =    90.000    90.000    90.000
  volume =     118.122
 Lattice parameters for phase 3 are:
  a,b,c  =  4.745640  4.745640 12.957902  angles =    90.000    90.000   120.000
  volume =     252.729
 Lattice parameters for phase 4 are:
  a,b,c  =  3.591558  3.591558  5.177067  angles =    90.000    90.000    90.000
  volume =      66.780
 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  2844
 Number of reflections generated for phase 1 is  1101
 Total number of reflections generated for all phases is  1101
 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  222
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 25 13:54:09 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_28TNS_ONE.EXP
 The last history record is :
     HSTRY294 POWPREF Win32  Apr 25 13:54:06 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 13:54:09 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 13:54:09 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 1.7   0
 O-2     2 O1         24    1    1.0000   0 0.1507   0 0.1398   0 0.4395   0 0.3   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.7   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 6.6   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1804   0 0.1804   0 0.1804   0 2.1   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 1.8   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 13:54:09 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   0-0.1   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0 0.0   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   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.9   0
  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   
    8.857462   8.857462   8.857462   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.906555   4.906555   4.906555   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.745640   4.745640  12.957902   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.591558   3.591558   5.177067   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 13:54:09 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   :    3.0305       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.24   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 13:54:09 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 13:54:09 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.  : 0.16417E+01   2-0.40408E+00   3 0.22177E+00   4-0.25685E+00   5-0.12526E-01   6-0.30714E-01   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.88826E-01   8 0.44637E-01   9 0.54604E-01   A-0.22776E-02   B 0.20632E-02   C 0.14722E-01   D
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:09 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 4.20642E+07 5.5530 5.7605 5.8283 6.2448 0.0000 0.0000     0   0.001   0.983
 Powder totals     3830 4.20642E+07 5.5530 5.7605 5.8283 6.2448 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 662 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2064E+07 ( 4.8139E+05)
 Reduced CHI**2 = 0.1102E+05 for   13 variables                     

 CPU times for matrix build     0.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 662:       0.00 Time:    0.70 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:10 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 3.93500E+07 5.3708 5.5320 5.6316 5.9842 0.0000 0.0000     0   0.001   0.983
 Powder totals     3830 3.93500E+07 5.3708 5.5320 5.6316 5.9842 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 663 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9350E+07 ( 4.5033E+05)
 Reduced CHI**2 = 0.1031E+05 for   13 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined

 The value of the determinant is  3.1020*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.03050                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 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.   :   2.369214E-01  -8.788714E-02   1.131640E-02  -2.288024E-02   1.593119E-02   3.352622E-03
 Sigmas   :   8.676179E-02   1.644637E-01   1.532539E-01   1.453233E-01   1.357277E-01   1.286651E-01
 Shift/esd:         -16.19           1.92          -1.37           1.61           0.21           0.26
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.150692E-02   9.471029E-04   6.976090E-03  -2.814289E-04   2.257614E-03   4.109161E-03
 Sigmas   :   1.195883E-01   1.139681E-01   1.048401E-01   9.560079E-02   7.365721E-02   5.286637E-02
 Shift/esd:          -0.65          -0.38          -0.45           0.02           0.00          -0.20
 Background coef. sum(shift/error)**2 :    271.27
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:10 2013 Page  10


 CPU times for matrix build     0.64 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 663:     271.27 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:10 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  22432.     0.1282 0.1245 0.3911 0.2644 0.0000 0.0000     0   0.077   0.983
 Powder totals     3830  22432.     0.1282 0.1245 0.3911 0.2644 0.0000 0.0000     0   0.077

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 664 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.2432E+04 ( 2.1305E+02)
 Reduced CHI**2 =  5.877     for   13 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined

 The value of the determinant is  3.1020*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.03050                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 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.   :   2.369198E-01  -8.790449E-02   1.129752E-02  -2.290967E-02   1.591160E-02   3.335580E-03
 Sigmas   :   2.071502E-03   3.926693E-03   3.659049E-03   3.469700E-03   3.240600E-03   3.071973E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01          -0.01          -0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.149892E-02   9.366718E-04   6.968867E-03  -2.897558E-04   2.253299E-03   4.106311E-03
 Sigmas   :   2.855258E-03   2.721072E-03   2.503135E-03   2.282539E-03   1.758620E-03   1.262223E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:11 2013 Page  12


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 664:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:11 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  24908.     0.1351 0.1390 0.3754 0.2624 0.0000 0.0000     0   0.084   0.983
 Powder totals     3830  24908.     0.1351 0.1390 0.3754 0.2624 0.0000 0.0000     0   0.084

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 665 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.4908E+04 ( 2.4140E+02)
 Reduced CHI**2 =  6.526     for   13 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined

 The value of the determinant is  3.1020*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.03050                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 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.   :   2.280169E-01  -9.063128E-02   1.527270E-02  -2.280008E-02   1.677066E-02   4.109658E-03
 Sigmas   :   2.182879E-03   4.137818E-03   3.855784E-03   3.656254E-03   3.414836E-03   3.237143E-03
 Shift/esd:          -4.08          -0.66           1.03           0.03           0.25           0.24
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.293170E-02  -4.575888E-04   3.045255E-03  -4.710659E-03  -2.393764E-04   2.311194E-03
 Sigmas   :   3.008775E-03   2.867375E-03   2.637720E-03   2.405263E-03   1.853175E-03   1.330089E-03
 Shift/esd:           0.48          -0.49          -1.49          -1.84          -1.35          -1.35
 Background coef. sum(shift/error)**2 :     27.94
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:12 2013 Page  14


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 665:      27.94 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:12 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  25487.     0.1367 0.1338 0.4065 0.2859 0.0000 0.0000     0   0.080   0.983
 Powder totals     3830  25487.     0.1367 0.1338 0.4065 0.2859 0.0000 0.0000     0   0.080

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 666 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.5487E+04 ( 2.4801E+02)
 Reduced CHI**2 =  6.677     for   13 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined

 The value of the determinant is  3.1020*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.03050                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 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.   :   2.288842E-01  -9.221017E-02   1.476523E-02  -2.227765E-02   1.593358E-02   3.487156E-03
 Sigmas   :   2.208070E-03   4.185569E-03   3.900280E-03   3.698447E-03   3.454243E-03   3.274500E-03
 Shift/esd:           0.39          -0.38          -0.13           0.14          -0.24          -0.19
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.283457E-02  -9.913639E-04   2.429811E-03  -4.852942E-03  -1.084581E-03   1.283870E-03
 Sigmas   :   3.043497E-03   2.900464E-03   2.668159E-03   2.433021E-03   1.874561E-03   1.345438E-03
 Shift/esd:          -0.03          -0.18          -0.23          -0.06          -0.45          -0.76
 Background coef. sum(shift/error)**2 :      1.31
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:12 2013 Page  16


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 666:       1.31 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:12 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  36198.     0.1629 0.1508 0.4419 0.2952 0.0000 0.0000     0   0.066   0.983
 Powder totals     3830  36198.     0.1629 0.1508 0.4419 0.2952 0.0000 0.0000     0   0.066

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 667 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6198E+04 ( 3.7061E+02)
 Reduced CHI**2 =  9.483     for   13 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined

 The value of the determinant is  3.1020*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.03050                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 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.   :   2.219211E-01  -9.513222E-02   1.561821E-02  -2.380103E-02   1.572913E-02   4.281345E-03
 Sigmas   :   2.631467E-03   4.988151E-03   4.648158E-03   4.407624E-03   4.116594E-03   3.902385E-03
 Shift/esd:          -2.65          -0.59           0.18          -0.35          -0.05           0.20
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.319585E-02  -2.936884E-03  -1.797203E-03  -9.749627E-03  -4.283794E-03   6.812554E-04
 Sigmas   :   3.627087E-03   3.456628E-03   3.179778E-03   2.899552E-03   2.234007E-03   1.603426E-03
 Shift/esd:           0.10          -0.56          -1.33          -1.69          -1.43          -0.38
 Background coef. sum(shift/error)**2 :     14.68
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:13 2013 Page  18


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 667:      14.68 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:13 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  34664.     0.1594 0.1528 0.4453 0.3156 0.0000 0.0000     0   0.066   0.983
 Powder totals     3830  34664.     0.1594 0.1528 0.4453 0.3156 0.0000 0.0000     0   0.066

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 668 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.4664E+04 ( 3.5305E+02)
 Reduced CHI**2 =  9.082     for   13 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined

 The value of the determinant is  3.1020*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.03050                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 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.   :   2.228068E-01  -9.639788E-02   1.540140E-02  -2.315698E-02   1.519982E-02   4.007170E-03
 Sigmas   :   2.575119E-03   4.881339E-03   4.548627E-03   4.313243E-03   4.028445E-03   3.818823E-03
 Shift/esd:           0.34          -0.26          -0.05           0.15          -0.13          -0.07
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.314912E-02  -3.227163E-03  -2.154575E-03  -9.794613E-03  -4.639100E-03   2.776698E-05
 Sigmas   :   3.549420E-03   3.382611E-03   3.111690E-03   2.837464E-03   2.186171E-03   1.569092E-03
 Shift/esd:          -0.01          -0.09          -0.11          -0.02          -0.16          -0.42
 Background coef. sum(shift/error)**2 :      0.45
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:14 2013 Page  20


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 668:       0.45 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:14 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  44838.     0.1813 0.1666 0.4766 0.3297 0.0000 0.0000     0   0.058   0.983
 Powder totals     3830  44838.     0.1813 0.1666 0.4766 0.3297 0.0000 0.0000     0   0.058

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 669 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4838E+04 ( 4.6949E+02)
 Reduced CHI**2 =  11.75     for   13 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined

 The value of the determinant is  3.1020*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.03050                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 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.   :   2.173397E-01  -9.904762E-02   1.546133E-02  -2.425118E-02   1.558503E-02   5.172966E-03
 Sigmas   :   2.928725E-03   5.551626E-03   5.173226E-03   4.905520E-03   4.581615E-03   4.343208E-03
 Shift/esd:          -1.87          -0.48           0.01          -0.22           0.08           0.27
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.331187E-02  -4.660050E-03  -5.528740E-03  -1.380669E-02  -7.076001E-03   1.289451E-04
 Sigmas   :   4.036812E-03   3.847098E-03   3.538975E-03   3.227093E-03   2.486367E-03   1.784553E-03
 Shift/esd:           0.04          -0.37          -0.95          -1.24          -0.98           0.06
 Background coef. sum(shift/error)**2 :      7.40
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:14 2013 Page  22


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 669:       7.40 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:14 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  41551.     0.1745 0.1698 0.4658 0.3444 0.0000 0.0000     0   0.060   0.983
 Powder totals     3830  41551.     0.1745 0.1698 0.4658 0.3444 0.0000 0.0000     0   0.060

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 670 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1551E+04 ( 4.3188E+02)
 Reduced CHI**2 =  10.89     for   13 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined

 The value of the determinant is  3.1020*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.03050                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 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.   :   2.181029E-01  -1.000338E-01   1.540261E-02  -2.367863E-02   1.518199E-02   4.995481E-03
 Sigmas   :   2.819343E-03   5.344284E-03   4.980017E-03   4.722310E-03   4.410501E-03   4.180999E-03
 Shift/esd:           0.27          -0.18          -0.01           0.12          -0.09          -0.04
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.333450E-02  -4.810295E-03  -5.845678E-03  -1.385132E-02  -7.179020E-03  -3.043924E-04
 Sigmas   :   3.886045E-03   3.703417E-03   3.406801E-03   3.106568E-03   2.393506E-03   1.717904E-03
 Shift/esd:           0.01          -0.04          -0.09          -0.01          -0.04          -0.25
 Background coef. sum(shift/error)**2 :      0.21
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:15 2013 Page  24


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 670:       0.21 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:15 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  48818.     0.1892 0.1808 0.4818 0.3581 0.0000 0.0000     0   0.056   0.983
 Powder totals     3830  48818.     0.1892 0.1808 0.4818 0.3581 0.0000 0.0000     0   0.056

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 671 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.8818E+04 ( 5.1504E+02)
 Reduced CHI**2 =  12.79     for   13 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the    13 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.1757E-02      2.76
         Variable    1HSCL was not refined

 The value of the determinant is  3.1020*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.03050                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 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.   :   2.133938E-01  -1.024573E-01   1.537793E-02  -2.436486E-02   1.553638E-02   5.976745E-03
 Sigmas   :   3.055943E-03   5.792778E-03   5.397942E-03   5.118608E-03   4.780632E-03   4.531870E-03
 Shift/esd:          -1.54          -0.42           0.00          -0.13           0.07           0.22
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.372293E-02  -5.650048E-03  -8.714358E-03  -1.732716E-02  -9.133521E-03   3.491820E-04
 Sigmas   :   4.212164E-03   4.014209E-03   3.692701E-03   3.367272E-03   2.594370E-03   1.862071E-03
 Shift/esd:           0.09          -0.21          -0.78          -1.03          -0.75           0.35
 Background coef. sum(shift/error)**2 :      5.03
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:54:16 2013 Page  26


 CPU times for matrix build     0.64 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 671:       5.03 Time:    0.66 sec

----------------------------------------------
     Archiving SOD_28TNS_ONE.EXP as SOD_28TNS_ONE.O03
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 10:47:42 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 :
     HSTRY296 EXPGUI 1175 1177 (1 changes) -- 04/30/13 10:47:42                  
 Data for bank  1 read from file PRL73898_73900-0.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   0.0308
 Histogram no.  1 on file SOD_28TNS_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  =  8.857462  8.857462  8.857462  angles =    90.000    90.000    90.000
  volume =     694.909
 Lattice parameters for phase 2 are:
  a,b,c  =  4.906555  4.906555  4.906555  angles =    90.000    90.000    90.000
  volume =     118.122
 Lattice parameters for phase 3 are:
  a,b,c  =  4.745640  4.745640 12.957902  angles =    90.000    90.000   120.000
  volume =     252.729
 Lattice parameters for phase 4 are:
  a,b,c  =  3.591558  3.591558  5.177067  angles =    90.000    90.000    90.000
  volume =      66.780
 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  2844
 Number of reflections generated for phase 1 is  1101
 Total number of reflections generated for all phases is  1101
 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  222
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 30 10:47:46 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_28TNS_ONE.EXP
 The last history record is :
     HSTRY297 POWPREF Win32  Apr 30 10:47:42 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 10:47:46 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 10:47:46 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 1.7   0
 O-2     2 O1         24    1    1.0000   0 0.1507   0 0.1398   0 0.4395   0 0.3   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.7   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 6.6   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1804   0 0.1804   0 0.1804   0 2.1   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 1.8   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 10:47:46 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   0-0.1   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0 0.0   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   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.9   0
  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   
    8.857462   8.857462   8.857462   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.906555   4.906555   4.906555   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.745640   4.745640  12.957902   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.591558   3.591558   5.177067   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 10:47:46 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   :    3.0305       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.24   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 10:47:46 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 10:47:46 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.  : 0.21339E+00   2-0.10246E+00   3 0.15378E-01   4-0.24365E-01   5 0.15536E-01   6 0.59768E-02   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.13723E-01   8-0.56501E-02   9-0.87144E-02   A-0.17327E-01   B-0.91335E-02   C 0.34918E-03   D
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:46 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 2.92293E+06 0.8514 0.8551 0.8517 0.8549 0.0000 0.0000     0   0.000   0.983
 Powder totals     3830 2.92293E+06 0.8514 0.8551 0.8517 0.8549 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 672 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.9229E+06 ( 3.3410E+04)
 Reduced CHI**2 =  765.8     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.9841

 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 672:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:46 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 2.92293E+06 0.8514 0.8551 0.8517 0.8549 0.0000 0.0000     0   0.000   0.983
 Powder totals     3830 2.92293E+06 0.8514 0.8551 0.8517 0.8549 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 673 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.9229E+06 ( 3.3410E+04)
 Reduced CHI**2 =  765.8     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.9841
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1421E-02      2.85

 The value of the determinant is  1.1416*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.61605                                                                                                       
 Sigmas   :    1.00586                                                                                                       
 Shift/esd:       2.57                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.61

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.731745E+00  -5.283557E-01   1.943768E-01  -2.502052E-01   8.625081E-04  -2.937637E-02
 Sigmas   :   1.080911E-01   2.034203E-01   1.882760E-01   1.792418E-01   1.687128E-01   1.604647E-01
 Shift/esd:          14.05          -2.09           0.95          -1.26          -0.09          -0.22
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.347159E-02   3.540382E-02   1.989327E-02  -4.200156E-02  -8.491972E-03   1.475452E-02
 Sigmas   :   1.504139E-01   1.447853E-01   1.346740E-01   1.226841E-01   9.180788E-02   6.321970E-02
 Shift/esd:           0.53           0.28           0.21          -0.20           0.01           0.23
 Background coef. sum(shift/error)**2 :    204.75
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:47 2013 Page  10


 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 673:     211.35 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:47 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  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 674 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6966E+04 ( 8.3721E+02)
 Reduced CHI**2 =  20.16     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7747
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1421E-02      2.85

 The value of the determinant is  1.1416*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.61607                                                                                                       
 Sigmas   :   0.163221                                                                                                       
 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.   :   1.731767E+00  -5.283096E-01   1.944188E-01  -2.501631E-01   9.000859E-04  -2.934275E-02
 Sigmas   :   1.754002E-02   3.300916E-02   3.055167E-02   2.908569E-02   2.737714E-02   2.603871E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.349505E-02   3.541946E-02   1.990147E-02  -4.199643E-02  -8.488907E-03   1.475625E-02
 Sigmas   :   2.440777E-02   2.349442E-02   2.185365E-02   1.990803E-02   1.489773E-02   1.025871E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:48 2013 Page  12


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 674:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:48 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  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 675 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6966E+04 ( 8.3721E+02)
 Reduced CHI**2 =  20.16     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7747
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1421E-02      2.85

 The value of the determinant is  1.1416*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.61607                                                                                                       
 Sigmas   :   0.163221                                                                                                       
 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.   :   1.731766E+00  -5.283100E-01   1.944184E-01  -2.501634E-01   8.997160E-04  -2.934313E-02
 Sigmas   :   1.754002E-02   3.300916E-02   3.055168E-02   2.908569E-02   2.737715E-02   2.603871E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.349467E-02   3.541911E-02   1.990115E-02  -4.199667E-02  -8.489068E-03   1.475618E-02
 Sigmas   :   2.440777E-02   2.349442E-02   2.185365E-02   1.990803E-02   1.489773E-02   1.025870E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:49 2013 Page  14


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 675:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:49 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  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 676 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6966E+04 ( 8.3721E+02)
 Reduced CHI**2 =  20.16     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7747
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1421E-02      2.85

 The value of the determinant is  1.1416*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.61607                                                                                                       
 Sigmas   :   0.163221                                                                                                       
 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.   :   1.731766E+00  -5.283099E-01   1.944185E-01  -2.501633E-01   8.998128E-04  -2.934304E-02
 Sigmas   :   1.754002E-02   3.300916E-02   3.055168E-02   2.908569E-02   2.737715E-02   2.603871E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.349474E-02   3.541917E-02   1.990121E-02  -4.199661E-02  -8.489027E-03   1.475620E-02
 Sigmas   :   2.440777E-02   2.349442E-02   2.185365E-02   1.990803E-02   1.489773E-02   1.025870E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:49 2013 Page  16


 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 676:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:49 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  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 677 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6966E+04 ( 8.3721E+02)
 Reduced CHI**2 =  20.16     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7747
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1421E-02      2.85

 The value of the determinant is  1.1416*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.61607                                                                                                       
 Sigmas   :   0.163221                                                                                                       
 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.   :   1.731766E+00  -5.283101E-01   1.944183E-01  -2.501635E-01   8.996514E-04  -2.934319E-02
 Sigmas   :   1.754002E-02   3.300916E-02   3.055168E-02   2.908569E-02   2.737715E-02   2.603871E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.349460E-02   3.541904E-02   1.990108E-02  -4.199672E-02  -8.489107E-03   1.475616E-02
 Sigmas   :   2.440777E-02   2.349442E-02   2.185365E-02   1.990803E-02   1.489773E-02   1.025870E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:50 2013 Page  18


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 677:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:50 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  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 678 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6966E+04 ( 8.3721E+02)
 Reduced CHI**2 =  20.16     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7747
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1421E-02      2.85

 The value of the determinant is  1.1416*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.61607                                                                                                       
 Sigmas   :   0.163221                                                                                                       
 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.   :   1.731766E+00  -5.283100E-01   1.944184E-01  -2.501634E-01   8.996891E-04  -2.934316E-02
 Sigmas   :   1.754002E-02   3.300916E-02   3.055168E-02   2.908569E-02   2.737715E-02   2.603871E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.349462E-02   3.541905E-02   1.990108E-02  -4.199672E-02  -8.489106E-03   1.475616E-02
 Sigmas   :   2.440777E-02   2.349442E-02   2.185365E-02   1.990803E-02   1.489773E-02   1.025870E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:51 2013 Page  20


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 678:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:51 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  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 679 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6966E+04 ( 8.3721E+02)
 Reduced CHI**2 =  20.16     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7747
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1421E-02      2.85

 The value of the determinant is  1.1416*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.61607                                                                                                       
 Sigmas   :   0.163221                                                                                                       
 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.   :   1.731766E+00  -5.283100E-01   1.944184E-01  -2.501634E-01   8.997725E-04  -2.934308E-02
 Sigmas   :   1.754002E-02   3.300916E-02   3.055168E-02   2.908569E-02   2.737715E-02   2.603871E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.349471E-02   3.541914E-02   1.990118E-02  -4.199663E-02  -8.489047E-03   1.475619E-02
 Sigmas   :   2.440777E-02   2.349442E-02   2.185365E-02   1.990803E-02   1.489773E-02   1.025870E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:51 2013 Page  22


 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 679:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:51 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  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 680 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6966E+04 ( 8.3721E+02)
 Reduced CHI**2 =  20.16     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7747
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1421E-02      2.85

 The value of the determinant is  1.1416*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.61607                                                                                                       
 Sigmas   :   0.163221                                                                                                       
 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.   :   1.731766E+00  -5.283099E-01   1.944184E-01  -2.501634E-01   8.997918E-04  -2.934306E-02
 Sigmas   :   1.754002E-02   3.300916E-02   3.055168E-02   2.908569E-02   2.737715E-02   2.603872E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.349474E-02   3.541917E-02   1.990120E-02  -4.199661E-02  -8.489035E-03   1.475620E-02
 Sigmas   :   2.440778E-02   2.349442E-02   2.185365E-02   1.990803E-02   1.489773E-02   1.025871E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:52 2013 Page  24


 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 680:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:52 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  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 681 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6966E+04 ( 8.3721E+02)
 Reduced CHI**2 =  20.16     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7747
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1421E-02      2.85

 The value of the determinant is  1.1416*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.61607                                                                                                       
 Sigmas   :   0.163221                                                                                                       
 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.   :   1.731766E+00  -5.283102E-01   1.944182E-01  -2.501636E-01   8.995697E-04  -2.934326E-02
 Sigmas   :   1.754002E-02   3.300916E-02   3.055168E-02   2.908569E-02   2.737715E-02   2.603871E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.349455E-02   3.541900E-02   1.990105E-02  -4.199674E-02  -8.489111E-03   1.475616E-02
 Sigmas   :   2.440777E-02   2.349442E-02   2.185365E-02   1.990803E-02   1.489773E-02   1.025870E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:47:53 2013 Page  26


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 681:       0.00 Time:    0.67 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_28TNS_ONE.EXP as SOD_28TNS_ONE.O05
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 10:48:23 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_28TNS_ONE.EXP
 The last history record is :
     HSTRY299 EXPGUI 1175 1177 (1 changes) -- 04/30/13 10:48:23                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:24 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 10:48:24 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 1.7   0
 O-2     2 O1         24    1    1.0000   0 0.1507   0 0.1398   0 0.4395   0 0.3   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.7   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 6.6   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1804   0 0.1804   0 0.1804   0 2.1   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 1.8   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 10:48:24 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   0-0.1   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0 0.0   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   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.9   0
  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   
    8.857462   8.857462   8.857462   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   :   1.27462E-02   1   1.27462E-02   2   1.27462E-02   3  -3.10191E-10   0  -3.10191E-10   0  -3.10191E-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   
    4.906555   4.906555   4.906555   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.745640   4.745640  12.957902   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.591558   3.591558   5.177067   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:24 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   :    5.6161       4
 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 10:48:24 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 10:48:24 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.  : 0.17318E+01   5-0.52831E+00   6 0.19442E+00   7-0.25016E+00   8 0.89957E-03   9-0.29343E-01   A
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.93494E-01   B 0.35419E-01   C 0.19901E-01   D-0.41997E-01   E-0.84891E-02   F 0.14756E-01  10

 The constraint matrix has     16 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:24 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  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  76966.     0.1382 0.1161 0.3898 0.2631 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 682 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6966E+04 ( 8.3733E+02)
 Reduced CHI**2 =  20.17     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7747
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1421E-02      2.85

 The value of the determinant is  1.1386*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:  2.528gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.64693                                                                                                       
 Sigmas   :   0.163397                                                                                                       
 Shift/esd:       0.19                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.04

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.855292  8.855292  8.855292    90.000    90.000    90.000     694.398
 Sigmas   :  0.000999  0.000999  0.000999     0.000     0.000     0.000       0.235
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     56.58
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:24 2013 Page   9


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.731584E+00  -5.280606E-01   1.942073E-01  -2.502129E-01   1.092548E-03  -2.966769E-02
 Sigmas   :   1.754232E-02   3.301344E-02   3.055563E-02   2.908943E-02   2.738071E-02   2.604219E-02
 Shift/esd:          -0.01           0.01          -0.01           0.00           0.01          -0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.274568E-02   3.503344E-02   1.965261E-02  -4.212756E-02  -8.338043E-03   1.519307E-02
 Sigmas   :   2.441155E-02   2.349764E-02   2.185657E-02   1.991065E-02   1.489971E-02   1.026054E-02
 Shift/esd:          -0.03          -0.02          -0.01          -0.01           0.01           0.04
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 682:      18.90 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:24 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  76638.     0.1379 0.1161 0.3858 0.2628 0.0000 0.0000     0   0.030   0.982
 Powder totals     3830  76638.     0.1379 0.1161 0.3858 0.2628 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 683 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6638E+04 ( 8.3357E+02)
 Reduced CHI**2 =  20.08     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7724
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1420E-02      2.85

 The value of the determinant is  1.1384*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:  2.530gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.68728                                                                                                       
 Sigmas   :   0.163423                                                                                                       
 Shift/esd:       0.25                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.06

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.853722  8.853722  8.853722    90.000    90.000    90.000     694.029
 Sigmas   :  0.000990  0.000990  0.000990     0.000     0.000     0.000       0.233
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     30.17
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:25 2013 Page  11


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.731045E+00  -5.281695E-01   1.941353E-01  -2.502584E-01   1.358831E-03  -2.957254E-02
 Sigmas   :   1.750513E-02   3.294286E-02   3.049036E-02   2.902728E-02   2.732230E-02   2.598640E-02
 Shift/esd:          -0.03           0.00           0.00           0.00           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.253781E-02   3.465793E-02   1.909406E-02  -4.268659E-02  -8.544787E-03   1.525374E-02
 Sigmas   :   2.435945E-02   2.344775E-02   2.181027E-02   1.986836E-02   1.486775E-02   1.023852E-02
 Shift/esd:          -0.01          -0.02          -0.03          -0.03          -0.01           0.01
 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 683:      10.12 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:25 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  76463.     0.1377 0.1161 0.3828 0.2627 0.0000 0.0000     0   0.030   0.981
 Powder totals     3830  76463.     0.1377 0.1161 0.3828 0.2627 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 684 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6463E+04 ( 8.3157E+02)
 Reduced CHI**2 =  20.04     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7700
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1420E-02      2.85

 The value of the determinant is  1.1382*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:  2.532gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.70905                                                                                                       
 Sigmas   :   0.163454                                                                                                       
 Shift/esd:       0.13                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.852588  8.852588  8.852588    90.000    90.000    90.000     693.762
 Sigmas   :  0.000981  0.000981  0.000981     0.000     0.000     0.000       0.231
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     16.03
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:26 2013 Page  13


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730753E+00  -5.282354E-01   1.940863E-01  -2.502794E-01   1.511481E-03  -2.953375E-02
 Sigmas   :   1.748542E-02   3.290531E-02   3.045563E-02   2.899421E-02   2.729126E-02   2.595672E-02
 Shift/esd:          -0.02           0.00           0.00           0.00           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.238996E-02   3.442714E-02   1.877009E-02  -4.300183E-02  -8.656642E-03   1.530112E-02
 Sigmas   :   2.433174E-02   2.342129E-02   2.178580E-02   1.984600E-02   1.485074E-02   1.022677E-02
 Shift/esd:          -0.01          -0.01          -0.01          -0.02          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 684:       5.36 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:26 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  76371.     0.1376 0.1161 0.3809 0.2626 0.0000 0.0000     0   0.030   0.981
 Powder totals     3830  76371.     0.1376 0.1161 0.3809 0.2626 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 685 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6371E+04 ( 8.3051E+02)
 Reduced CHI**2 =  20.01     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7690
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1420E-02      2.85

 The value of the determinant is  1.1380*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:  2.533gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.72088                                                                                                       
 Sigmas   :   0.163485                                                                                                       
 Shift/esd:       0.07                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.851763  8.851763  8.851763    90.000    90.000    90.000     693.568
 Sigmas   :  0.000976  0.000976  0.000976     0.000     0.000     0.000       0.229
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      8.55
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:26 2013 Page  15


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730593E+00  -5.282761E-01   1.940523E-01  -2.502887E-01   1.600854E-03  -2.952128E-02
 Sigmas   :   1.747507E-02   3.288549E-02   3.043730E-02   2.897677E-02   2.727490E-02   2.594104E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.228454E-02   3.428185E-02   1.857861E-02  -4.318219E-02  -8.717174E-03   1.533715E-02
 Sigmas   :   2.431714E-02   2.340741E-02   2.177303E-02   1.983432E-02   1.484179E-02   1.022058E-02
 Shift/esd:           0.00          -0.01          -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     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 685:       2.86 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:26 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  76322.     0.1376 0.1161 0.3795 0.2624 0.0000 0.0000     0   0.030   0.981
 Powder totals     3830  76322.     0.1376 0.1161 0.3795 0.2624 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 686 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6322E+04 ( 8.2995E+02)
 Reduced CHI**2 =  20.00     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7689
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1419E-02      2.85

 The value of the determinant is  1.1378*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:  2.533gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.72741                                                                                                       
 Sigmas   :   0.163511                                                                                                       
 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    :  8.851162  8.851162  8.851162    90.000    90.000    90.000     693.427
 Sigmas   :  0.000973  0.000973  0.000973     0.000     0.000     0.000       0.229
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.57
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:27 2013 Page  17


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730504E+00  -5.283027E-01   1.940277E-01  -2.502928E-01   1.654320E-03  -2.952079E-02
 Sigmas   :   1.746961E-02   3.287496E-02   3.042756E-02   2.896746E-02   2.726619E-02   2.593266E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.220840E-02   3.418750E-02   1.846176E-02  -4.328848E-02  -8.750702E-03   1.536427E-02
 Sigmas   :   2.430936E-02   2.340009E-02   2.176633E-02   1.982819E-02   1.483703E-02   1.021727E-02
 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 686:       1.53 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:27 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  76296.     0.1376 0.1161 0.3786 0.2623 0.0000 0.0000     0   0.030   0.981
 Powder totals     3830  76296.     0.1376 0.1161 0.3786 0.2623 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 687 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6296E+04 ( 8.2965E+02)
 Reduced CHI**2 =  19.99     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7691
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1419E-02      2.85

 The value of the determinant is  1.1377*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:  2.534gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.73107                                                                                                       
 Sigmas   :   0.163533                                                                                                       
 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    :  8.850722  8.850722  8.850722    90.000    90.000    90.000     693.324
 Sigmas   :  0.000972  0.000972  0.000972     0.000     0.000     0.000       0.228
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.45
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:28 2013 Page  19


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730453E+00  -5.283201E-01   1.940104E-01  -2.502939E-01   1.687428E-03  -2.952485E-02
 Sigmas   :   1.746674E-02   3.286937E-02   3.042237E-02   2.896254E-02   2.726159E-02   2.592824E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.215320E-02   3.412459E-02   1.838821E-02  -4.335302E-02  -8.769731E-03   1.538443E-02
 Sigmas   :   2.430527E-02   2.339625E-02   2.176286E-02   1.982500E-02   1.483452E-02   1.021551E-02
 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     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 687:       0.82 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:28 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  76282.     0.1375 0.1161 0.3780 0.2622 0.0000 0.0000     0   0.030   0.980
 Powder totals     3830  76282.     0.1375 0.1161 0.3780 0.2622 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 688 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6282E+04 ( 8.2950E+02)
 Reduced CHI**2 =  19.99     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7694
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1419E-02      2.85

 The value of the determinant is  1.1376*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:  2.534gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.73316                                                                                                       
 Sigmas   :   0.163551                                                                                                       
 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    :  8.850401  8.850401  8.850401    90.000    90.000    90.000     693.248
 Sigmas   :  0.000971  0.000971  0.000971     0.000     0.000     0.000       0.228
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.32
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:28 2013 Page  21


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730424E+00  -5.283317E-01   1.939981E-01  -2.502936E-01   1.708793E-03  -2.952983E-02
 Sigmas   :   1.746523E-02   3.286640E-02   3.041961E-02   2.895990E-02   2.725914E-02   2.592586E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.211348E-02   3.408220E-02   1.834117E-02  -4.339294E-02  -8.780519E-03   1.539949E-02
 Sigmas   :   2.430308E-02   2.339425E-02   2.176110E-02   1.982338E-02   1.483321E-02   1.021458E-02
 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     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 688:       0.44 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:28 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  76275.     0.1375 0.1161 0.3775 0.2621 0.0000 0.0000     0   0.030   0.980
 Powder totals     3830  76275.     0.1375 0.1161 0.3775 0.2621 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 689 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6275E+04 ( 8.2942E+02)
 Reduced CHI**2 =  19.99     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7696
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1419E-02      2.85

 The value of the determinant is  1.1375*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:  2.534gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.73436                                                                                                       
 Sigmas   :   0.163564                                                                                                       
 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    :  8.850164  8.850164  8.850164    90.000    90.000    90.000     693.193
 Sigmas   :  0.000970  0.000970  0.000970     0.000     0.000     0.000       0.228
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.71
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:29 2013 Page  23


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730407E+00  -5.283393E-01   1.939896E-01  -2.502927E-01   1.722975E-03  -2.953451E-02
 Sigmas   :   1.746446E-02   3.286488E-02   3.041821E-02   2.895856E-02   2.725788E-02   2.592462E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.208467E-02   3.405299E-02   1.831014E-02  -4.341836E-02  -8.786808E-03   1.541063E-02
 Sigmas   :   2.430192E-02   2.339319E-02   2.176015E-02   1.982251E-02   1.483249E-02   1.021407E-02
 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     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 689:       0.24 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:29 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  76271.     0.1375 0.1161 0.3772 0.2621 0.0000 0.0000     0   0.030   0.980
 Powder totals     3830  76271.     0.1375 0.1161 0.3772 0.2621 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 690 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6271E+04 ( 8.2937E+02)
 Reduced CHI**2 =  19.99     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7697
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1419E-02      2.85

 The value of the determinant is  1.1374*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:  2.535gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.73509                                                                                                       
 Sigmas   :   0.163574                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849991  8.849991  8.849991    90.000    90.000    90.000     693.152
 Sigmas   :  0.000970  0.000970  0.000970     0.000     0.000     0.000       0.228
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.38
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:30 2013 Page  25


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730396E+00  -5.283449E-01   1.939831E-01  -2.502919E-01   1.732302E-03  -2.953869E-02
 Sigmas   :   1.746406E-02   3.286404E-02   3.041743E-02   2.895781E-02   2.725719E-02   2.592395E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.206358E-02   3.403260E-02   1.828926E-02  -4.343500E-02  -8.790600E-03   1.541893E-02
 Sigmas   :   2.430132E-02   2.339267E-02   2.175971E-02   1.982209E-02   1.483212E-02   1.021380E-02
 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     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 690:       0.13 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:30 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  76269.     0.1375 0.1161 0.3770 0.2620 0.0000 0.0000     0   0.030   0.980
 Powder totals     3830  76269.     0.1375 0.1161 0.3770 0.2620 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 691 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6269E+04 ( 8.2935E+02)
 Reduced CHI**2 =  19.99     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7698
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1419E-02      2.85

 The value of the determinant is  1.1374*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:  2.535gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.73552                                                                                                       
 Sigmas   :   0.163582                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849863  8.849863  8.849863    90.000    90.000    90.000     693.122
 Sigmas   :  0.000969  0.000969  0.000969     0.000     0.000     0.000       0.228
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.21
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:30 2013 Page  27


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730389E+00  -5.283493E-01   1.939779E-01  -2.502916E-01   1.738194E-03  -2.954264E-02
 Sigmas   :   1.746389E-02   3.286367E-02   3.041707E-02   2.895747E-02   2.725687E-02   2.592362E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.204766E-02   3.401760E-02   1.827459E-02  -4.344625E-02  -8.792943E-03   1.542503E-02
 Sigmas   :   2.430102E-02   2.339241E-02   2.175951E-02   1.982190E-02   1.483194E-02   1.021366E-02
 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     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 691:       0.07 Time:    0.67 sec

----------------------------------------------
     Archiving SOD_28TNS_ONE.EXP as SOD_28TNS_ONE.O07
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 10:48:52 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_28TNS_ONE.EXP
 The last history record is :
     HSTRY301 EXPGUI 1175 1177 (1 changes) -- 04/30/13 10:48:51                  
 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 10:48:52 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
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 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 1.7   1
 O-2     2 O1         24    1    1.0000   0 0.1507   0 0.1398   0 0.4395   0 0.3   2
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.7   3
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 6.6   4
 NA      5 Na1         8  3(111) 1.0000   0 0.1804   0 0.1804   0 0.1804   0 2.1   5

 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 1.8   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 10:48:52 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   0-0.1   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0 0.0   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   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.9   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
                       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   
    8.849863   8.849863   8.849863   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   :   1.27681E-02   6   1.27681E-02   7   1.27681E-02   8  -3.10724E-10   0  -3.10724E-10   0  -3.10724E-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   
    4.906555   4.906555   4.906555   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.745640   4.745640  12.957902   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.591558   3.591558   5.177067   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
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:52 2013 Page   5


 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   :    5.7355       9
 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 10:48:52 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:
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 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.  : 0.17304E+01   A-0.52835E+00   B 0.19398E+00   C-0.25029E+00   D 0.17382E-02   E-0.29543E-01   F
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92048E-01  10 0.34018E-01  11 0.18275E-01  12-0.43446E-01  13-0.87929E-02  14 0.15425E-01  15

 The constraint matrix has     21 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:52 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  76268.     0.1375 0.1161 0.3768 0.2620 0.0000 0.0000     0   0.030   0.980
 Powder totals     3830  76268.     0.1375 0.1161 0.3768 0.2620 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 692 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6268E+04 ( 8.2981E+02)
 Reduced CHI**2 =  20.01     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7699
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1185E-02      2.93

 The value of the determinant is  7.9250*10.0**(    -7)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000    7.415
             Sigmas  :                                        0.947
             Shft/esd:                                         6.08
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :   37.01

 O-2   (  2) Values  : 1.000  0.150711  0.139845  0.439451    0.683
             Sigmas  :                                        0.206
             Shft/esd:                                         1.97
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    3.90

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000    7.415
             Sigmas  :                                        0.947
             Shft/esd:                                         6.08
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :   37.01

 BR    (  4) Values  : 1.000  0.000000  0.000000  0.000000   16.970
             Sigmas  :                                        2.522
             Shft/esd:                                         4.09
 Br1      moved  0.00A     sum(shift/e.s.d)**2 :   16.75

 NA    (  5) Values  : 1.000  0.180356  0.180356  0.180356   -3.630
             Sigmas  :                                        1.252
             Shft/esd:                                        -4.61
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :   21.24

 Atomic parameter sum(shift/error)**2 for phase 1 :    115.90
 Calculated unit cell formula weight:  1058.112, density:  2.535gm/cm**3
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 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.10004                                                                                                       
 Sigmas   :   0.253384                                                                                                       
 Shift/esd:       5.39                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     29.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849591  8.849591  8.849591    90.000    90.000    90.000     693.058
 Sigmas   :  0.000970  0.000970  0.000970     0.000     0.000     0.000       0.228
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.94

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.746091E+00  -5.673875E-01   2.112177E-01  -2.584387E-01   4.306051E-05  -3.598402E-02
 Sigmas   :   1.770021E-02   3.381620E-02   3.079749E-02   2.913649E-02   2.735624E-02   2.594752E-02
 Shift/esd:           0.89          -1.15           0.56          -0.28          -0.06          -0.25
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.323834E-02   3.069456E-02   5.780721E-03  -4.560814E-02  -1.434085E-02   4.927592E-03
 Sigmas   :   2.431516E-02   2.343601E-02   2.184387E-02   1.991743E-02   1.490166E-02   1.026430E-02
 Shift/esd:           0.05          -0.14          -0.57          -0.11          -0.37          -1.02
 Background coef. sum(shift/error)**2 :      4.12

 CPU times for matrix build     0.69 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 692:     349.01 Time:    0.70 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:48:52 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 4.38275E+07 3.2969 0.4120 0.7477 0.3134 0.0000 0.0000     0   0.003   0.980
 Powder totals     3830 4.38275E+07 3.2969 0.4120 0.7477 0.3134 0.0000 0.0000     0   0.003

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 693 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.3827E+07 ( 5.0190E+05)
 Reduced CHI**2 = 0.1150E+05 for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) = 99.9999
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1411E-03      3.85

 The value of the determinant is  2.5333*10.0**(    -9)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 SI+4  (  1) Values  : 1.000  0.250000  0.000000  0.500000   11.417
             Sigmas  :                                       42.187
             Shft/esd:                                         0.09
 Si1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O-2   (  2) Values  : 1.000  0.150711  0.139845  0.439451    0.701
             Sigmas  :                                        1.745
             Shft/esd:                                         0.01
 O1       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 AL    (  3) Values  : 1.000  0.250000  0.500000  0.000000   11.417
             Sigmas  :                                       42.187
             Shft/esd:                                         0.09
 Al1      moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 BR    (  4) Values  : 1.000  0.000000  0.000000  0.000000   -9.000
             Sigmas  :                                      114.978
             Shft/esd:                                        -0.27
 Br1      moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 NA    (  5) Values  : 1.000  0.180356  0.180356  0.180356   -3.573
             Sigmas  :                                        0.168
             Shft/esd:                                         0.34
 Na1      moved  0.00A     sum(shift/e.s.d)**2 :    0.12

 Atomic parameter sum(shift/error)**2 for phase 1 :      0.21
 Calculated unit cell formula weight:  1058.112, density:  2.535gm/cm**3
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 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.90296                                                                                                       
 Sigmas   :    2.82071                                                                                                       
 Shift/esd:      -1.84                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      3.39

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849585  8.849585  8.849585    90.000    90.000    90.000     693.056
 Sigmas   :  0.001530  0.001530  0.001530     0.000     0.000     0.000       0.359
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.697618E+00  -3.859993E-01   4.647076E-02  -1.212950E-01  -1.132650E-01   4.548872E-02
 Sigmas   :   4.503026E-01   8.615698E-01   7.823698E-01   7.583944E-01   6.916108E-01   6.708737E-01
 Shift/esd:          -0.11           0.21          -0.21           0.18          -0.16           0.12
 Param.   :           7              8              9             10             11             12
 Coeff.   :   3.795388E-02   7.623672E-02   5.049182E-03   1.853768E-03   9.635035E-04   5.708909E-03
 Sigmas   :   6.036707E-01   5.947351E-01   5.310522E-01   5.018193E-01   3.574701E-01   2.733872E-01
 Shift/esd:          -0.09           0.08           0.00           0.09           0.04           0.00
 Background coef. sum(shift/error)**2 :      0.20

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 693:       4.38 Time:    0.69 sec

 System of equations is diverging

----------------------------------------------
     Archiving SOD_28TNS_ONE.EXP as SOD_28TNS_ONE.O09
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 10:49:00 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_28TNS_ONE.EXP
 The last history record is :
     HSTRY302 EXPGUI 1175 1177 (1 changes) -- 04/30/13 10:48:59                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:00 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 10:49:00 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 1.7   0
 O-2     2 O1         24    1    1.0000   0 0.1507   0 0.1398   0 0.4395   0 0.3   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.7   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 6.6   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1804   0 0.1804   0 0.1804   0 2.1   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 1.8   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 10:49:00 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   0-0.1   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0 0.0   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   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.9   0
  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   
    8.849863   8.849863   8.849863   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   :   1.27681E-02   1   1.27681E-02   2   1.27681E-02   3  -3.10724E-10   0  -3.10724E-10   0  -3.10724E-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   
    4.906555   4.906555   4.906555   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.745640   4.745640  12.957902   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.591558   3.591558   5.177067   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1
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 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   :    5.7355       4
 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
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 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:
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 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.  : 0.17304E+01   5-0.52835E+00   6 0.19398E+00   7-0.25029E+00   8 0.17382E-02   9-0.29543E-01   A
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92048E-01   B 0.34018E-01   C 0.18275E-01   D-0.43446E-01   E-0.87929E-02   F 0.15425E-01  10

 The constraint matrix has     16 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:00 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  76268.     0.1375 0.1161 0.3768 0.2620 0.0000 0.0000     0   0.030   0.980
 Powder totals     3830  76268.     0.1375 0.1161 0.3768 0.2620 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 692 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6268E+04 ( 8.2933E+02)
 Reduced CHI**2 =  19.99     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7699
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1419E-02      2.85

 The value of the determinant is  1.1374*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:  2.535gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.73580                                                                                                       
 Sigmas   :   0.163588                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849770  8.849770  8.849770    90.000    90.000    90.000     693.100
 Sigmas   :  0.000969  0.000969  0.000969     0.000     0.000     0.000       0.228
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.11
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 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730385E+00  -5.283525E-01   1.939742E-01  -2.502913E-01   1.742428E-03  -2.954559E-02
 Sigmas   :   1.746371E-02   3.286328E-02   3.041671E-02   2.895712E-02   2.725658E-02   2.592335E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.203600E-02   3.400685E-02   1.826414E-02  -4.345429E-02  -8.794728E-03   1.542939E-02
 Sigmas   :   2.430079E-02   2.339223E-02   2.175936E-02   1.982177E-02   1.483181E-02   1.021358E-02
 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     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 692:       0.04 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:00 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  76267.     0.1375 0.1161 0.3767 0.2620 0.0000 0.0000     0   0.030   0.980
 Powder totals     3830  76267.     0.1375 0.1161 0.3767 0.2620 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 693 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6267E+04 ( 8.2933E+02)
 Reduced CHI**2 =  19.99     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7700
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1419E-02      2.85

 The value of the determinant is  1.1374*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:  2.535gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.73599                                                                                                       
 Sigmas   :   0.163592                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849701  8.849701  8.849701    90.000    90.000    90.000     693.084
 Sigmas   :  0.000969  0.000969  0.000969     0.000     0.000     0.000       0.228
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.06
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:01 2013 Page  11


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730382E+00  -5.283539E-01   1.939722E-01  -2.502903E-01   1.746073E-03  -2.954732E-02
 Sigmas   :   1.746368E-02   3.286319E-02   3.041664E-02   2.895706E-02   2.725653E-02   2.592329E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.202798E-02   3.399967E-02   1.825731E-02  -4.345947E-02  -8.795641E-03   1.543275E-02
 Sigmas   :   2.430072E-02   2.339217E-02   2.175933E-02   1.982174E-02   1.483177E-02   1.021354E-02
 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     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 693:       0.02 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:01 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  76267.     0.1375 0.1161 0.3766 0.2620 0.0000 0.0000     0   0.030   0.980
 Powder totals     3830  76267.     0.1375 0.1161 0.3766 0.2620 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 694 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6267E+04 ( 8.2932E+02)
 Reduced CHI**2 =  19.99     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7701
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1419E-02      2.85

 The value of the determinant is  1.1373*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:  2.535gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.73610                                                                                                       
 Sigmas   :   0.163595                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849650  8.849650  8.849650    90.000    90.000    90.000     693.072
 Sigmas   :  0.000969  0.000969  0.000969     0.000     0.000     0.000       0.228
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.03
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:02 2013 Page  13


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730380E+00  -5.283558E-01   1.939700E-01  -2.502903E-01   1.747918E-03  -2.954925E-02
 Sigmas   :   1.746364E-02   3.286310E-02   3.041653E-02   2.895695E-02   2.725642E-02   2.592318E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.202151E-02   3.399387E-02   1.825187E-02  -4.346352E-02  -8.796452E-03   1.543512E-02
 Sigmas   :   2.430064E-02   2.339211E-02   2.175930E-02   1.982172E-02   1.483174E-02   1.021351E-02
 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     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 694:       0.01 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:02 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  76267.     0.1375 0.1161 0.3765 0.2619 0.0000 0.0000     0   0.030   0.980
 Powder totals     3830  76267.     0.1375 0.1161 0.3765 0.2619 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 695 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6267E+04 ( 8.2932E+02)
 Reduced CHI**2 =  19.99     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7701
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1419E-02      2.85

 The value of the determinant is  1.1373*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:  2.535gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.73615                                                                                                       
 Sigmas   :   0.163598                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849614  8.849614  8.849614    90.000    90.000    90.000     693.063
 Sigmas   :  0.000969  0.000969  0.000969     0.000     0.000     0.000       0.228
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.02
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:03 2013 Page  15


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.730380E+00  -5.283564E-01   1.939691E-01  -2.502896E-01   1.749805E-03  -2.955019E-02
 Sigmas   :   1.746368E-02   3.286315E-02   3.041659E-02   2.895699E-02   2.725646E-02   2.592320E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.201736E-02   3.399021E-02   1.824862E-02  -4.346578E-02  -8.796672E-03   1.543691E-02
 Sigmas   :   2.430065E-02   2.339213E-02   2.175932E-02   1.982174E-02   1.483174E-02   1.021352E-02
 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     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 695:       0.01 Time:    0.67 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_28TNS_ONE.EXP as SOD_28TNS_ONE.O0B
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 10:49:41 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_28TNS_ONE.EXP
 The last history record is :
     HSTRY304 EXPGUI 1175 1177 (1 changes) -- 04/30/13 10:49:41                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:41 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 10:49:41 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 1.7   0
 O-2     2 O1         24    1    1.0000   0 0.1507   1 0.1398   2 0.4395   3 0.3   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.7   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 6.6   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1804   4 0.1804   5 0.1804   6 2.1   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 1.8   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 10:49:41 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   0-0.1   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0 0.0   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   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.9   0
  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  5Y   
 Parameter missing - 1  5Z   

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.849614   8.849614   8.849614   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   :   1.27688E-02   7   1.27688E-02   8   1.27688E-02   9  -3.10741E-10   0  -3.10741E-10   0  -3.10741E-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   
    4.906555   4.906555   4.906555   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.745640   4.745640  12.957902   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.591558   3.591558   5.177067   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:41 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   :    5.7361       A
 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 10:49:41 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 10:49:41 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.  : 0.17304E+01   B-0.52836E+00   C 0.19397E+00   D-0.25029E+00   E 0.17498E-02   F-0.29550E-01  10
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92017E-01  11 0.33990E-01  12 0.18249E-01  13-0.43466E-01  14-0.87967E-02  15 0.15437E-01  16

 The constraint matrix has     22 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:41 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  76267.     0.1375 0.1161 0.3765 0.2619 0.0000 0.0000     0   0.030   0.980
 Powder totals     3830  76267.     0.1375 0.1161 0.3765 0.2619 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 696 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.6267E+04 ( 8.2980E+02)
 Reduced CHI**2 =  20.01     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7701
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1381E-02      2.86

 The value of the determinant is  5.9105*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.147904  0.140962  0.445056    0.276
             Sigmas  :        0.002399  0.002463  0.001513         
             Shft/esd:           -1.17      0.45      3.71         
 O1       moved  0.06A     sum(shift/e.s.d)**2 :   15.31

 NA    (  5) Values  : 1.000  0.168894  0.168894  0.168894    2.138
             Sigmas  :        0.003156  0.003156  0.003156         
             Shft/esd:           -3.63     -3.63     -3.63         
 Na1      moved  0.18A     sum(shift/e.s.d)**2 :   39.57

 Maximum atom shift:   0.18
 Atomic parameter sum(shift/error)**2 for phase 1 :     54.88
 Calculated unit cell formula weight:  1058.112, density:  2.535gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.50411                                                                                                       
 Sigmas   :   0.182690                                                                                                       
 Shift/esd:      -1.27                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.61
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:42 2013 Page   9


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849607  8.849607  8.849607    90.000    90.000    90.000     693.062
 Sigmas   :  0.000970  0.000970  0.000970     0.000     0.000     0.000       0.228
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.736978E+00  -5.240527E-01   1.982148E-01  -2.446580E-01   5.210720E-03  -2.946192E-02
 Sigmas   :   1.758723E-02   3.294537E-02   3.047328E-02   2.900519E-02   2.728224E-02   2.595382E-02
 Shift/esd:           0.38           0.13           0.14           0.19           0.13           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.248468E-02   3.178035E-02   1.776422E-02  -3.825826E-02  -1.007101E-03   1.053146E-02
 Sigmas   :   2.433012E-02   2.341499E-02   2.178657E-02   1.984528E-02   1.486045E-02   1.029070E-02
 Shift/esd:           0.02          -0.09          -0.02           0.26           0.52          -0.48
 Background coef. sum(shift/error)**2 :      0.81

 CPU times for matrix build     0.73 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 696:     116.41 Time:    0.73 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:42 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  75313.     0.1367 0.1152 0.3757 0.2584 0.0000 0.0000     0   0.030   0.980
 Powder totals     3830  75313.     0.1367 0.1152 0.3757 0.2584 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 697 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.5313E+04 ( 8.1888E+02)
 Reduced CHI**2 =  19.76     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7659
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1396E-02      2.86

 The value of the determinant is  4.4681*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.146240  0.142459  0.446674    0.276
             Sigmas  :        0.003029  0.002957  0.001659         
             Shft/esd:           -0.55      0.51      0.98         
 O1       moved  0.02A     sum(shift/e.s.d)**2 :    1.51

 NA    (  5) Values  : 1.000  0.177018  0.177018  0.177018    2.138
             Sigmas  :        0.003318  0.003318  0.003318         
             Shft/esd:            2.45      2.45      2.45         
 Na1      moved  0.12A     sum(shift/e.s.d)**2 :   17.99

 Maximum atom shift:   0.12
 Atomic parameter sum(shift/error)**2 for phase 1 :     19.50
 Calculated unit cell formula weight:  1058.112, density:  2.535gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.40044                                                                                                       
 Sigmas   :   0.182432                                                                                                       
 Shift/esd:      -0.57                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.32
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:43 2013 Page  11


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849515  8.849515  8.849515    90.000    90.000    90.000     693.040
 Sigmas   :  0.000990  0.000990  0.000990     0.000     0.000     0.000       0.232
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.11

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.738353E+00  -5.240874E-01   1.951583E-01  -2.468436E-01   3.583959E-03  -3.094430E-02
 Sigmas   :   1.748428E-02   3.276218E-02   3.028727E-02   2.882917E-02   2.711157E-02   2.578686E-02
 Shift/esd:           0.08           0.00          -0.10          -0.08          -0.06          -0.06
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.897509E-02   3.155623E-02   1.828111E-02  -4.134956E-02  -6.686358E-03   1.069610E-02
 Sigmas   :   2.418627E-02   2.327400E-02   2.166212E-02   1.971962E-02   1.475711E-02   1.020233E-02
 Shift/esd:          -0.15          -0.01           0.02          -0.16          -0.38           0.02
 Background coef. sum(shift/error)**2 :      0.22

 CPU times for matrix build     0.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 697:      30.61 Time:    0.70 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:43 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  74949.     0.1363 0.1143 0.3711 0.2548 0.0000 0.0000     0   0.031   0.980
 Powder totals     3830  74949.     0.1363 0.1143 0.3711 0.2548 0.0000 0.0000     0   0.031

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 698 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4949E+04 ( 8.1471E+02)
 Reduced CHI**2 =  19.66     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7631
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1395E-02      2.86

 The value of the determinant is  2.5727*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.145529  0.141892  0.449417    0.276
             Sigmas  :        0.004799  0.004647  0.001582         
             Shft/esd:           -0.15     -0.12      1.73         
 O1       moved  0.03A     sum(shift/e.s.d)**2 :    3.04

 NA    (  5) Values  : 1.000  0.170136  0.170136  0.170136    2.138
             Sigmas  :        0.003477  0.003477  0.003477         
             Shft/esd:           -1.98     -1.98     -1.98         
 Na1      moved  0.11A     sum(shift/e.s.d)**2 :   11.75

 Maximum atom shift:   0.11
 Atomic parameter sum(shift/error)**2 for phase 1 :     14.79
 Calculated unit cell formula weight:  1058.112, density:  2.535gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.60280                                                                                                       
 Sigmas   :   0.178701                                                                                                       
 Shift/esd:       1.13                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.28
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:43 2013 Page  13


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849370  8.849370  8.849370    90.000    90.000    90.000     693.006
 Sigmas   :  0.000981  0.000981  0.000981     0.000     0.000     0.000       0.230
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.26

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.734861E+00  -5.253608E-01   1.966208E-01  -2.460416E-01   5.402286E-03  -2.947715E-02
 Sigmas   :   1.745938E-02   3.272628E-02   3.023622E-02   2.876858E-02   2.704535E-02   2.572761E-02
 Shift/esd:          -0.20          -0.04           0.05           0.03           0.07           0.06
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.132221E-02   3.201327E-02   1.831416E-02  -3.949213E-02  -3.549443E-03   1.025828E-02
 Sigmas   :   2.415717E-02   2.325056E-02   2.164883E-02   1.969423E-02   1.472980E-02   1.017548E-02
 Shift/esd:           0.10           0.02           0.00           0.09           0.21          -0.04
 Background coef. sum(shift/error)**2 :      0.12

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 698:      29.32 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:43 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  74756.     0.1362 0.1148 0.3674 0.2565 0.0000 0.0000     0   0.031   0.980
 Powder totals     3830  74756.     0.1362 0.1148 0.3674 0.2565 0.0000 0.0000     0   0.031

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 699 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4756E+04 ( 8.1250E+02)
 Reduced CHI**2 =  19.61     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7564
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1403E-02      2.85

 The value of the determinant is  2.0121*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.144891  0.141833  0.449887    0.276
             Sigmas  :        0.004749  0.004587  0.001608         
             Shft/esd:           -0.13     -0.01      0.29         
 O1       moved  0.01A     sum(shift/e.s.d)**2 :    0.10

 NA    (  5) Values  : 1.000  0.175563  0.175563  0.175563    2.138
             Sigmas  :        0.003333  0.003333  0.003333         
             Shft/esd:            1.63      1.63      1.63         
 Na1      moved  0.08A     sum(shift/e.s.d)**2 :    7.95

 Maximum atom shift:   0.08
 Atomic parameter sum(shift/error)**2 for phase 1 :      8.06
 Calculated unit cell formula weight:  1058.112, density:  2.535gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.49650                                                                                                       
 Sigmas   :   0.180171                                                                                                       
 Shift/esd:      -0.59                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.35
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:44 2013 Page  15


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849232  8.849232  8.849232    90.000    90.000    90.000     692.974
 Sigmas   :  0.000946  0.000946  0.000946     0.000     0.000     0.000       0.222
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.26

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.736598E+00  -5.252503E-01   1.949008E-01  -2.476070E-01   4.015659E-03  -3.071496E-02
 Sigmas   :   1.744508E-02   3.269361E-02   3.020067E-02   2.873331E-02   2.701165E-02   2.569426E-02
 Shift/esd:           0.10           0.00          -0.06          -0.05          -0.05          -0.05
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.974492E-02   3.173175E-02   1.860235E-02  -4.092271E-02  -6.225073E-03   9.759537E-03
 Sigmas   :   2.413024E-02   2.322560E-02   2.162947E-02   1.966909E-02   1.470863E-02   1.015478E-02
 Shift/esd:          -0.07          -0.01           0.01          -0.07          -0.18          -0.05
 Background coef. sum(shift/error)**2 :      0.07

 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 699:      11.52 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:44 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  74683.     0.1361 0.1141 0.3663 0.2540 0.0000 0.0000     0   0.031   0.980
 Powder totals     3830  74683.     0.1361 0.1141 0.3663 0.2540 0.0000 0.0000     0   0.031

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 700 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4683E+04 ( 8.1167E+02)
 Reduced CHI**2 =  19.59     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7655
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1398E-02      2.85

 The value of the determinant is  1.7172*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.145340  0.140814  0.451297    0.276
             Sigmas  :        0.005587  0.005393  0.001564         
             Shft/esd:            0.08     -0.19      0.90         
 O1       moved  0.02A     sum(shift/e.s.d)**2 :    0.86

 NA    (  5) Values  : 1.000  0.171334  0.171334  0.171334    2.138
             Sigmas  :        0.003469  0.003469  0.003469         
             Shft/esd:           -1.22     -1.22     -1.22         
 Na1      moved  0.06A     sum(shift/e.s.d)**2 :    4.46

 Maximum atom shift:   0.06
 Atomic parameter sum(shift/error)**2 for phase 1 :      5.31
 Calculated unit cell formula weight:  1058.112, density:  2.536gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.61262                                                                                                       
 Sigmas   :   0.178317                                                                                                       
 Shift/esd:       0.65                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.42
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:45 2013 Page  17


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.849098  8.849098  8.849098    90.000    90.000    90.000     692.942
 Sigmas   :  0.000955  0.000955  0.000955     0.000     0.000     0.000       0.224
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.23

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.734461E+00  -5.262679E-01   1.957275E-01  -2.469183E-01   5.488010E-03  -2.967738E-02
 Sigmas   :   1.744385E-02   3.269795E-02   3.019791E-02   2.872297E-02   2.699723E-02   2.568401E-02
 Shift/esd:          -0.12          -0.03           0.03           0.02           0.05           0.04
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.121317E-02   3.226170E-02   1.903050E-02  -3.963033E-02  -4.114635E-03   9.850794E-03
 Sigmas   :   2.413503E-02   2.323644E-02   2.164257E-02   1.967652E-02   1.471288E-02   1.015090E-02
 Shift/esd:           0.06           0.02           0.02           0.07           0.14           0.01
 Background coef. sum(shift/error)**2 :      0.05

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 700:       9.92 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:45 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  74635.     0.1360 0.1146 0.3645 0.2554 0.0000 0.0000     0   0.031   0.980
 Powder totals     3830  74635.     0.1360 0.1146 0.3645 0.2554 0.0000 0.0000     0   0.031

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 701 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4635E+04 ( 8.1111E+02)
 Reduced CHI**2 =  19.58     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7666
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1403E-02      2.85

 The value of the determinant is  2.7062*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.144266  0.141340  0.451522    0.276
             Sigmas  :        0.003977  0.003812  0.001595         
             Shft/esd:           -0.27      0.14      0.14         
 O1       moved  0.01A     sum(shift/e.s.d)**2 :    0.11

 NA    (  5) Values  : 1.000  0.174557  0.174557  0.174557    2.138
             Sigmas  :        0.003379  0.003379  0.003379         
             Shft/esd:            0.95      0.95      0.95         
 Na1      moved  0.05A     sum(shift/e.s.d)**2 :    2.73

 Maximum atom shift:   0.05
 Atomic parameter sum(shift/error)**2 for phase 1 :      2.84
 Calculated unit cell formula weight:  1058.112, density:  2.536gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.51144                                                                                                       
 Sigmas   :   0.180537                                                                                                       
 Shift/esd:      -0.56                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.31
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:45 2013 Page  19


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.848991  8.848991  8.848991    90.000    90.000    90.000     692.917
 Sigmas   :  0.000939  0.000939  0.000939     0.000     0.000     0.000       0.221
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.15

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.736675E+00  -5.247043E-01   1.956587E-01  -2.470979E-01   4.370064E-03  -3.073447E-02
 Sigmas   :   1.742087E-02   3.265085E-02   3.016691E-02   2.870676E-02   2.698909E-02   2.567064E-02
 Shift/esd:           0.13           0.05           0.00          -0.01          -0.04          -0.04
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.961304E-02   3.143484E-02   1.839562E-02  -4.078733E-02  -5.725638E-03   9.418518E-03
 Sigmas   :   2.409779E-02   2.319008E-02   2.159144E-02   1.963915E-02   1.469003E-02   1.014248E-02
 Shift/esd:          -0.07          -0.04          -0.03          -0.06          -0.11          -0.04
 Background coef. sum(shift/error)**2 :      0.05

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 701:       4.50 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:45 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  74614.     0.1360 0.1141 0.3645 0.2537 0.0000 0.0000     0   0.031   0.980
 Powder totals     3830  74614.     0.1360 0.1141 0.3645 0.2537 0.0000 0.0000     0   0.031

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 702 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4614E+04 ( 8.1088E+02)
 Reduced CHI**2 =  19.57     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7703
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1400E-02      2.85

 The value of the determinant is  1.5033*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.145066  0.140294  0.452260    0.276
             Sigmas  :        0.005776  0.005584  0.001574         
             Shft/esd:            0.14     -0.19      0.47         
 O1       moved  0.01A     sum(shift/e.s.d)**2 :    0.27

 NA    (  5) Values  : 1.000  0.172108  0.172108  0.172108    2.138
             Sigmas  :        0.003480  0.003480  0.003480         
             Shft/esd:           -0.70     -0.70     -0.70         
 Na1      moved  0.04A     sum(shift/e.s.d)**2 :    1.49

 Maximum atom shift:   0.04
 Atomic parameter sum(shift/error)**2 for phase 1 :      1.76
 Calculated unit cell formula weight:  1058.112, density:  2.536gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.60402                                                                                                       
 Sigmas   :   0.178491                                                                                                       
 Shift/esd:       0.52                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.27
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:46 2013 Page  21


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.848893  8.848893  8.848893    90.000    90.000    90.000     692.894
 Sigmas   :  0.000949  0.000949  0.000949     0.000     0.000     0.000       0.223
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.13

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.734550E+00  -5.265059E-01   1.953281E-01  -2.473163E-01   5.394656E-03  -2.987924E-02
 Sigmas   :   1.744115E-02   3.269117E-02   3.018888E-02   2.871099E-02   2.698498E-02   2.567309E-02
 Shift/esd:          -0.12          -0.06          -0.01          -0.01           0.04           0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.103829E-02   3.230411E-02   1.930709E-02  -3.971085E-02  -4.441801E-03   9.564213E-03
 Sigmas   :   2.413016E-02   2.323536E-02   2.164272E-02   1.967299E-02   1.470848E-02   1.014366E-02
 Shift/esd:           0.06           0.04           0.04           0.05           0.09           0.01
 Background coef. sum(shift/error)**2 :      0.04

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 702:       3.43 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:46 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  74601.     0.1360 0.1144 0.3632 0.2547 0.0000 0.0000     0   0.031   0.980
 Powder totals     3830  74601.     0.1360 0.1144 0.3632 0.2547 0.0000 0.0000     0   0.031

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 703 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4601E+04 ( 8.1072E+02)
 Reduced CHI**2 =  19.57     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7728
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1403E-02      2.85

 The value of the determinant is  2.8966*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.144020  0.141004  0.452368    0.276
             Sigmas  :        0.003819  0.003656  0.001590         
             Shft/esd:           -0.27      0.19      0.07         
 O1       moved  0.01A     sum(shift/e.s.d)**2 :    0.12

 NA    (  5) Values  : 1.000  0.173962  0.173962  0.173962    2.138
             Sigmas  :        0.003410  0.003410  0.003410         
             Shft/esd:            0.54      0.54      0.54         
 Na1      moved  0.03A     sum(shift/e.s.d)**2 :    0.89

 Maximum atom shift:   0.03
 Atomic parameter sum(shift/error)**2 for phase 1 :      1.00
 Calculated unit cell formula weight:  1058.112, density:  2.536gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.52348                                                                                                       
 Sigmas   :   0.180573                                                                                                       
 Shift/esd:      -0.45                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.20
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:47 2013 Page  23


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.848819  8.848819  8.848819    90.000    90.000    90.000     692.877
 Sigmas   :  0.000937  0.000937  0.000937     0.000     0.000     0.000       0.220
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.07

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.736560E+00  -5.246488E-01   1.959287E-01  -2.469102E-01   4.625951E-03  -3.069391E-02
 Sigmas   :   1.741521E-02   3.264062E-02   3.015883E-02   2.869953E-02   2.698258E-02   2.566427E-02
 Shift/esd:           0.12           0.06           0.02           0.01          -0.03          -0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.964817E-02   3.136515E-02   1.841367E-02  -4.063834E-02  -5.423007E-03   9.263726E-03
 Sigmas   :   2.409020E-02   2.318259E-02   2.158302E-02   1.963221E-02   1.468553E-02   1.013834E-02
 Shift/esd:          -0.06          -0.04          -0.04          -0.05          -0.07          -0.03
 Background coef. sum(shift/error)**2 :      0.03

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 703:       1.91 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:47 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  74594.     0.1360 0.1141 0.3635 0.2536 0.0000 0.0000     0   0.031   0.980
 Powder totals     3830  74594.     0.1360 0.1141 0.3635 0.2536 0.0000 0.0000     0   0.031

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 704 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4594E+04 ( 8.1065E+02)
 Reduced CHI**2 =  19.57     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7737
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1401E-02      2.85

 The value of the determinant is  1.5186*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.144715  0.140203  0.452747    0.276
             Sigmas  :        0.005625  0.005440  0.001581         
             Shft/esd:            0.12     -0.15      0.24         
 O1       moved  0.01A     sum(shift/e.s.d)**2 :    0.09

 NA    (  5) Values  : 1.000  0.172570  0.172570  0.172570    2.138
             Sigmas  :        0.003481  0.003481  0.003481         
             Shft/esd:           -0.40     -0.40     -0.40         
 Na1      moved  0.02A     sum(shift/e.s.d)**2 :    0.48

 Maximum atom shift:   0.02
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.57
 Calculated unit cell formula weight:  1058.112, density:  2.536gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.59190                                                                                                       
 Sigmas   :   0.178810                                                                                                       
 Shift/esd:       0.38                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.15
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:48 2013 Page  25


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.848751  8.848751  8.848751    90.000    90.000    90.000     692.861
 Sigmas   :  0.000946  0.000946  0.000946     0.000     0.000     0.000       0.222
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.06

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.734825E+00  -5.263634E-01   1.952741E-01  -2.474072E-01   5.282152E-03  -3.006585E-02
 Sigmas   :   1.743821E-02   3.268420E-02   3.018346E-02   2.870646E-02   2.698134E-02   2.566917E-02
 Shift/esd:          -0.10          -0.05          -0.02          -0.02           0.02           0.02
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.079554E-02   3.217473E-02   1.928928E-02  -3.984453E-02  -4.672448E-03   9.378640E-03
 Sigmas   :   2.412456E-02   2.322944E-02   2.163613E-02   1.966705E-02   1.470359E-02   1.014051E-02
 Shift/esd:           0.05           0.03           0.04           0.04           0.05           0.01
 Background coef. sum(shift/error)**2 :      0.02

 CPU times for matrix build     0.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 704:       1.21 Time:    0.70 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:48 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  74590.     0.1360 0.1144 0.3626 0.2542 0.0000 0.0000     0   0.031   0.980
 Powder totals     3830  74590.     0.1360 0.1144 0.3626 0.2542 0.0000 0.0000     0   0.031

 No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
 Cycle 705 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4590E+04 ( 8.1060E+02)
 Reduced CHI**2 =  19.57     for   18 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.7761
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1403E-02      2.85

 The value of the determinant is  2.6759*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 O-2   (  2) Values  : 1.000  0.143886  0.140841  0.452794    0.276
             Sigmas  :        0.004001  0.003837  0.001587         
             Shft/esd:           -0.21      0.17      0.03         
 O1       moved  0.01A     sum(shift/e.s.d)**2 :    0.07

 NA    (  5) Values  : 1.000  0.173619  0.173619  0.173619    2.138
             Sigmas  :        0.003430  0.003430  0.003430         
             Shft/esd:            0.31      0.31      0.31         
 Na1      moved  0.02A     sum(shift/e.s.d)**2 :    0.28

 Maximum atom shift:   0.02
 Atomic parameter sum(shift/error)**2 for phase 1 :      0.35
 Calculated unit cell formula weight:  1058.112, density:  2.536gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.651gm/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:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.128gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.53561                                                                                                       
 Sigmas   :   0.180382                                                                                                       
 Shift/esd:      -0.31                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.10
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:49:48 2013 Page  27


 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.848703  8.848703  8.848703    90.000    90.000    90.000     692.849
 Sigmas   :  0.000937  0.000937  0.000937     0.000     0.000     0.000       0.220
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.03

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.736327E+00  -5.248322E-01   1.959387E-01  -2.469230E-01   4.788893E-03  -3.063729E-02
 Sigmas   :   1.741659E-02   3.264307E-02   3.015944E-02   2.869821E-02   2.698040E-02   2.566286E-02
 Shift/esd:           0.09           0.05           0.02           0.02          -0.02          -0.02
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.975415E-02   3.139009E-02   1.850327E-02  -4.052939E-02  -5.280450E-03   9.183588E-03
 Sigmas   :   2.409196E-02   2.318548E-02   2.158642E-02   1.963346E-02   1.468515E-02   1.013685E-02
 Shift/esd:          -0.04          -0.03          -0.04          -0.03          -0.04          -0.02
 Background coef. sum(shift/error)**2 :      0.02

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 705:       0.79 Time:    0.69 sec

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     Archiving SOD_28TNS_ONE.EXP as SOD_28TNS_ONE.O0D
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