
----------------------------------------------
     Archiving SOD_30TNS_ONE.EXP as SOD_30TNS_ONE.O01
----------------------------------------------

1Sodalite                                                                    Version        Apr 25 13:56:08 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 :
     HSTRY295 EXPGUI 1175 1177 (21 changes) -- 04/25/13 13:56:08                 
 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_30TNS_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  =  8.847382  8.847382  8.847382  angles =    90.000    90.000    90.000
  volume =     692.539
 Lattice parameters for phase 2 are:
  a,b,c  =  4.901138  4.901138  4.901138  angles =    90.000    90.000    90.000
  volume =     117.731
 Lattice parameters for phase 3 are:
  a,b,c  =  4.744784  4.744784 12.956614  angles =    90.000    90.000   120.000
  volume =     252.613
 Lattice parameters for phase 4 are:
  a,b,c  =  3.591223  3.591223  5.175195  angles =    90.000    90.000    90.000
  volume =      66.744
 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  2835
 Number of reflections generated for phase 1 is  1095
 Total number of reflections generated for all phases is  1095
 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 13:56:11 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_30TNS_ONE.EXP
 The last history record is :
     HSTRY296 POWPREF Win32  Apr 25 13:56:08 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 13:56:11 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 13:56:11 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 1.6   0
 O-2     2 O1         24    1    1.0000   0 0.1511   0 0.1386   0 0.4397   0 0.4   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.6   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 8.0   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1813   0 0.1813   0 0.1813   0 2.9   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.9   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 13:56:11 2013 Page   4


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.7   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 5.9   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   
    8.847382   8.847382   8.847382   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.901138   4.901138   4.901138   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.744784   4.744784  12.956614   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.591223   3.591223   5.175195   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 13:56:11 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   :    3.1714       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 13:56:11 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 13:56:11 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.  : 0.16268E+01   2-0.42001E+00   3 0.21591E+00   4-0.25310E+00   5-0.42642E-02   6-0.20616E-01   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.92638E-01   8 0.38805E-01   9 0.46836E-01   A-0.14259E-01   B-0.66020E-02   C 0.81331E-02   D
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:11 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 4.16861E+07 5.5280 5.7085 5.7918 6.1599 0.0000 0.0000     0   0.001   0.986
 Powder totals     3830 4.16861E+07 5.5280 5.7085 5.7918 6.1599 0.0000 0.0000     0   0.001

 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) = 4.1686E+07 ( 4.7706E+05)
 Reduced CHI**2 = 0.1092E+05 for   13 variables                     

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 672:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:12 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 3.90288E+07 5.3489 5.4760 5.5999 5.8997 0.0000 0.0000     0   0.001   0.986
 Powder totals     3830 3.90288E+07 5.3489 5.4760 5.5999 5.8997 0.0000 0.0000     0   0.001

 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) = 3.9029E+07 ( 4.4665E+05)
 Reduced CHI**2 = 0.1023E+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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.17140                                                                                                       
 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.   :   2.368337E-01  -8.806008E-02   1.115312E-02  -2.303295E-02   1.579581E-02   3.235077E-03
 Sigmas   :   8.640714E-02   1.637915E-01   1.526274E-01   1.447292E-01   1.351729E-01   1.281391E-01
 Shift/esd:         -16.09           2.03          -1.34           1.59           0.15           0.19
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.140819E-02   8.641891E-04   6.910063E-03  -3.314037E-04   2.227043E-03   4.095465E-03
 Sigmas   :   1.190993E-01   1.135021E-01   1.044115E-01   9.520993E-02   7.335603E-02   5.265019E-02
 Shift/esd:          -0.68          -0.33          -0.38           0.15           0.12          -0.08
 Background coef. sum(shift/error)**2 :    268.03
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:13 2013 Page  10


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 673:     268.03 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:13 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   0.986
 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 674 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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.17140                                                                                                       
 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.   :   2.369196E-01  -8.790447E-02   1.129753E-02  -2.290960E-02   1.591176E-02   3.335797E-03
 Sigmas   :   2.071505E-03   3.926701E-03   3.659056E-03   3.469706E-03   3.240605E-03   3.071978E-03
 Shift/esd:           0.04           0.04           0.04           0.04           0.04           0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.149916E-02   9.368753E-04   6.969010E-03  -2.896436E-04   2.253395E-03   4.106375E-03
 Sigmas   :   2.855261E-03   2.721075E-03   2.503138E-03   2.282542E-03   1.758621E-03   1.262224E-03
 Shift/esd:           0.03           0.03           0.02           0.02           0.01           0.01
 Background coef. sum(shift/error)**2 :      0.01
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:13 2013 Page  12


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 674:       0.01 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:13 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  23594.     0.1315 0.1378 0.3630 0.2591 0.0000 0.0000     0   0.088   0.986
 Powder totals     3830  23594.     0.1315 0.1378 0.3630 0.2591 0.0000 0.0000     0   0.088

 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) = 2.3594E+04 ( 2.2635E+02)
 Reduced CHI**2 =  6.181     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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.17140                                                                                                       
 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.   :   2.277537E-01  -9.118160E-02   1.475964E-02  -2.288238E-02   1.700769E-02   4.208124E-03
 Sigmas   :   2.124492E-03   4.027141E-03   3.752650E-03   3.558457E-03   3.323495E-03   3.150555E-03
 Shift/esd:          -4.31          -0.81           0.92           0.01           0.33           0.28
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.269190E-02  -9.058519E-04   2.493622E-03  -5.219337E-03  -6.635401E-04   2.199986E-03
 Sigmas   :   2.928294E-03   2.790677E-03   2.567164E-03   2.340926E-03   1.803604E-03   1.294510E-03
 Shift/esd:           0.41          -0.66          -1.74          -2.11          -1.62          -1.47
 Background coef. sum(shift/error)**2 :     33.17
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:14 2013 Page  14


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 675:      33.17 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:14 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  23463.     0.1311 0.1316 0.3907 0.2813 0.0000 0.0000     0   0.085   0.986
 Powder totals     3830  23463.     0.1311 0.1316 0.3907 0.2813 0.0000 0.0000     0   0.085

 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) = 2.3463E+04 ( 2.2485E+02)
 Reduced CHI**2 =  6.147     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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.17140                                                                                                       
 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.   :   2.287578E-01  -9.272939E-02   1.424308E-02  -2.222080E-02   1.624808E-02   3.507028E-03
 Sigmas   :   2.118601E-03   4.015975E-03   3.742245E-03   3.548590E-03   3.314280E-03   3.141820E-03
 Shift/esd:           0.47          -0.39          -0.14           0.19          -0.23          -0.22
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.265026E-02  -1.413862E-03   1.821616E-03  -5.391389E-03  -1.264253E-03   9.925894E-04
 Sigmas   :   2.920175E-03   2.782939E-03   2.560047E-03   2.334435E-03   1.798603E-03   1.290921E-03
 Shift/esd:          -0.01          -0.18          -0.26          -0.07          -0.33          -0.94
 Background coef. sum(shift/error)**2 :      1.62
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:15 2013 Page  16


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 676:       1.62 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:15 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  32505.     0.1544 0.1493 0.4265 0.2923 0.0000 0.0000     0   0.072   0.986
 Powder totals     3830  32505.     0.1544 0.1493 0.4265 0.2923 0.0000 0.0000     0   0.072

 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) = 3.2505E+04 ( 3.2835E+02)
 Reduced CHI**2 =  8.516     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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.17140                                                                                                       
 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.   :   2.216654E-01  -9.611806E-02   1.472360E-02  -2.354787E-02   1.645994E-02   4.379998E-03
 Sigmas   :   2.493647E-03   4.726904E-03   4.404717E-03   4.176780E-03   3.900992E-03   3.698001E-03
 Shift/esd:          -2.84          -0.72           0.11          -0.32           0.05           0.24
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.314097E-02  -3.457067E-03  -2.771228E-03  -1.046858E-02  -4.491319E-03   5.201683E-04
 Sigmas   :   3.437120E-03   3.275589E-03   3.013239E-03   2.747689E-03   2.117002E-03   1.519446E-03
 Shift/esd:           0.14          -0.62          -1.52          -1.85          -1.52          -0.31
 Background coef. sum(shift/error)**2 :     17.34
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:15 2013 Page  18


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 677:      17.34 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:15 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  31802.     0.1527 0.1516 0.4327 0.3150 0.0000 0.0000     0   0.071   0.986
 Powder totals     3830  31802.     0.1527 0.1516 0.4327 0.3150 0.0000 0.0000     0   0.071

 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) = 3.1802E+04 ( 3.2029E+02)
 Reduced CHI**2 =  8.332     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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.17140                                                                                                       
 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.   :   2.226461E-01  -9.723332E-02   1.454499E-02  -2.276833E-02   1.600447E-02   4.164482E-03
 Sigmas   :   2.466513E-03   4.675468E-03   4.356787E-03   4.131331E-03   3.858543E-03   3.657762E-03
 Shift/esd:           0.40          -0.24          -0.04           0.19          -0.12          -0.06
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.315649E-02  -3.599902E-03  -3.102883E-03  -1.050213E-02  -4.513715E-03  -4.360161E-06
 Sigmas   :   3.399719E-03   3.239946E-03   2.980451E-03   2.717791E-03   2.093966E-03   1.502912E-03
 Shift/esd:           0.00          -0.04          -0.11          -0.01          -0.01          -0.35
 Background coef. sum(shift/error)**2 :      0.41
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:16 2013 Page  20


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 678:       0.41 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:16 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  42523.     0.1766 0.1663 0.4641 0.3304 0.0000 0.0000     0   0.060   0.986
 Powder totals     3830  42523.     0.1766 0.1663 0.4641 0.3304 0.0000 0.0000     0   0.060

 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) = 4.2523E+04 ( 4.4300E+02)
 Reduced CHI**2 =  11.14     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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.17140                                                                                                       
 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.   :   2.169043E-01  -1.003196E-01   1.428797E-02  -2.393646E-02   1.659331E-02   5.541477E-03
 Sigmas   :   2.852123E-03   5.406424E-03   5.037920E-03   4.777217E-03   4.461782E-03   4.229610E-03
 Shift/esd:          -2.01          -0.57          -0.05          -0.24           0.13           0.33
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.321291E-02  -5.163711E-03  -6.664222E-03  -1.471400E-02  -7.305684E-03   3.180195E-04
 Sigmas   :   3.931226E-03   3.746475E-03   3.446410E-03   3.142686E-03   2.421333E-03   1.737875E-03
 Shift/esd:           0.01          -0.42          -1.03          -1.34          -1.15           0.19
 Background coef. sum(shift/error)**2 :      8.97
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:17 2013 Page  22


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 679:       8.97 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:17 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  39261.     0.1696 0.1698 0.4575 0.3489 0.0000 0.0000     0   0.062   0.986
 Powder totals     3830  39261.     0.1696 0.1698 0.4575 0.3489 0.0000 0.0000     0   0.062

 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) = 3.9261E+04 ( 4.0566E+02)
 Reduced CHI**2 =  10.29     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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.17140                                                                                                       
 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.   :   2.177343E-01  -1.012227E-01   1.427251E-02  -2.329316E-02   1.618207E-02   5.387748E-03
 Sigmas   :   2.740549E-03   5.194926E-03   4.840838E-03   4.590333E-03   4.287238E-03   4.064149E-03
 Shift/esd:           0.30          -0.17           0.00           0.14          -0.10          -0.04
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.329855E-02  -5.261253E-03  -6.959027E-03  -1.480005E-02  -7.136418E-03  -1.095149E-04
 Sigmas   :   3.777438E-03   3.599913E-03   3.311587E-03   3.019745E-03   2.326611E-03   1.669890E-03
 Shift/esd:           0.02          -0.03          -0.09          -0.03           0.07          -0.26
 Background coef. sum(shift/error)**2 :      0.23
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:17 2013 Page  24


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 680:       0.23 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:17 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  47038.     0.1857 0.1812 0.4761 0.3633 0.0000 0.0000     0   0.057   0.986
 Powder totals     3830  47038.     0.1857 0.1812 0.4761 0.3633 0.0000 0.0000     0   0.057

 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) = 4.7038E+04 ( 4.9467E+02)
 Reduced CHI**2 =  12.32     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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.17140                                                                                                       
 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.   :   2.128004E-01  -1.040074E-01   1.401292E-02  -2.398084E-02   1.684140E-02   6.648056E-03
 Sigmas   :   2.999709E-03   5.686184E-03   5.298612E-03   5.024418E-03   4.692661E-03   4.448476E-03
 Shift/esd:          -1.64          -0.49          -0.05          -0.14           0.14           0.28
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.368579E-02  -6.024526E-03  -9.859087E-03  -1.823310E-02  -9.253386E-03   8.595956E-04
 Sigmas   :   4.134651E-03   3.940339E-03   3.624748E-03   3.305307E-03   2.546627E-03   1.827803E-03
 Shift/esd:           0.09          -0.19          -0.80          -1.04          -0.83           0.53
 Background coef. sum(shift/error)**2 :      5.80
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:56:18 2013 Page  26


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 681:       5.80 Time:    0.64 sec

----------------------------------------------
     Archiving SOD_30TNS_ONE.EXP as SOD_30TNS_ONE.O03
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 10:51:03 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 :
     HSTRY298 EXPGUI 1175 1177 (2 changes) -- 04/30/13 10:51:03                  
 Data for bank  1 read from file PRL73901_73903-0.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   0.0309
 Histogram no.  1 on file SOD_30TNS_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  =  8.847382  8.847382  8.847382  angles =    90.000    90.000    90.000
  volume =     692.539
 Lattice parameters for phase 2 are:
  a,b,c  =  4.901138  4.901138  4.901138  angles =    90.000    90.000    90.000
  volume =     117.731
 Lattice parameters for phase 3 are:
  a,b,c  =  4.744784  4.744784 12.956614  angles =    90.000    90.000   120.000
  volume =     252.613
 Lattice parameters for phase 4 are:
  a,b,c  =  3.591223  3.591223  5.175195  angles =    90.000    90.000    90.000
  volume =      66.744
 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  2835
 Number of reflections generated for phase 1 is  1095
 Total number of reflections generated for all phases is  1095
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.16 sec. to locate reflection limits.
 CPU time =   0.00 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  222
 CPU time =   0.02 sec. to update file 
1Sodalite                                                                    Version        Apr 30 10:51:06 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_30TNS_ONE.EXP
 The last history record is :
     HSTRY299 POWPREF Win32  Apr 30 10:51:03 2013                                
 Maximum number of cycles is   10
 Marquardt factor for matrix inversion =  1.00
 Convergence for Sum(shift/esd)**2 less than   0.01
 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 10:51:06 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 10:51:06 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 1.6   0
 O-2     2 O1         24    1    1.0000   0 0.1511   0 0.1386   0 0.4397   0 0.4   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.6   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 8.0   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1813   0 0.1813   0 0.1813   0 2.9   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.9   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 10:51:06 2013 Page   4


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.7   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 5.9   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   
    8.847382   8.847382   8.847382   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.901138   4.901138   4.901138   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.744784   4.744784  12.956614   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.591223   3.591223   5.175195   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 10:51:06 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   :    3.1714       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 10:51:06 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 10:51:06 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.  : 0.21280E+00   2-0.10401E+00   3 0.14013E-01   4-0.23981E-01   5 0.16841E-01   6 0.66481E-02   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.13686E-01   8-0.60245E-02   9-0.98591E-02   A-0.18233E-01   B-0.92534E-02   C 0.85960E-03   D
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:06 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 2.91008E+06 0.8510 0.8536 0.8512 0.8533 0.0000 0.0000     0   0.000   0.986
 Powder totals     3830 2.91008E+06 0.8510 0.8536 0.8512 0.8533 0.0000 0.0000     0   0.000

 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) = 2.9101E+06 ( 3.3263E+04)
 Reduced CHI**2 =  762.4     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.9857

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 682:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:07 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 2.91008E+06 0.8510 0.8536 0.8512 0.8533 0.0000 0.0000     0   0.000   0.986
 Powder totals     3830 2.91008E+06 0.8510 0.8536 0.8512 0.8533 0.0000 0.0000     0   0.000

 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) = 2.9101E+06 ( 3.3263E+04)
 Reduced CHI**2 =  762.4     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.9857
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1471E-02      2.83

 The value of the determinant is  1.2342*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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.01097                                                                                                       
 Sigmas   :    1.04479                                                                                                       
 Shift/esd:       2.72                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      7.39

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.716261E+00  -5.482714E-01   1.925755E-01  -2.509317E-01   1.147123E-02  -2.056197E-02
 Sigmas   :   1.064687E-01   2.002345E-01   1.853016E-01   1.761264E-01   1.653171E-01   1.568532E-01
 Shift/esd:          14.12          -2.22           0.96          -1.29          -0.03          -0.17
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.745711E-02   2.720604E-02   9.668843E-03  -5.672949E-02  -1.866316E-02   7.367351E-03
 Sigmas   :   1.469592E-01   1.418277E-01   1.324112E-01   1.210468E-01   9.078383E-02   6.270359E-02
 Shift/esd:           0.57           0.23           0.15          -0.32          -0.10           0.10
 Background coef. sum(shift/error)**2 :    207.47
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:07 2013 Page  10


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 683:     214.86 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:07 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  75086.     0.1367 0.1163 0.3787 0.2628 0.0000 0.0000     0   0.030   0.986
 Powder totals     3830  75086.     0.1367 0.1163 0.3787 0.2628 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) = 7.5086E+04 ( 8.1569E+02)
 Reduced CHI**2 =  19.67     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8133
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1471E-02      2.83

 The value of the determinant is  1.2342*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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.01093                                                                                                       
 Sigmas   :   0.167825                                                                                                       
 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.   :   1.716287E+00  -5.482268E-01   1.926193E-01  -2.508949E-01   1.150865E-02  -2.053046E-02
 Sigmas   :   1.710202E-02   3.216357E-02   2.976488E-02   2.829107E-02   2.655478E-02   2.519526E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.748840E-02   2.723337E-02   9.696286E-03  -5.670692E-02  -1.864745E-02   7.374400E-03
 Sigmas   :   2.360601E-02   2.278174E-02   2.126919E-02   1.944373E-02   1.458259E-02   1.007207E-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 10:51:08 2013 Page  12


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 684:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:08 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  75086.     0.1367 0.1163 0.3787 0.2628 0.0000 0.0000     0   0.030   0.986
 Powder totals     3830  75086.     0.1367 0.1163 0.3787 0.2628 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) = 7.5086E+04 ( 8.1568E+02)
 Reduced CHI**2 =  19.67     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8134
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1471E-02      2.83

 The value of the determinant is  1.2342*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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.01093                                                                                                       
 Sigmas   :   0.167824                                                                                                       
 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.   :   1.716287E+00  -5.482267E-01   1.926195E-01  -2.508947E-01   1.150884E-02  -2.053034E-02
 Sigmas   :   1.710201E-02   3.216355E-02   2.976487E-02   2.829106E-02   2.655477E-02   2.519525E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.748846E-02   2.723334E-02   9.696228E-03  -5.670698E-02  -1.864749E-02   7.374387E-03
 Sigmas   :   2.360599E-02   2.278173E-02   2.126918E-02   1.944372E-02   1.458259E-02   1.007206E-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 10:51:09 2013 Page  14


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 685:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:09 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  75086.     0.1367 0.1163 0.3787 0.2628 0.0000 0.0000     0   0.030   0.986
 Powder totals     3830  75086.     0.1367 0.1163 0.3787 0.2628 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) = 7.5086E+04 ( 8.1568E+02)
 Reduced CHI**2 =  19.67     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8134
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1471E-02      2.83

 The value of the determinant is  1.2342*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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.01093                                                                                                       
 Sigmas   :   0.167824                                                                                                       
 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.   :   1.716287E+00  -5.482267E-01   1.926195E-01  -2.508947E-01   1.150884E-02  -2.053029E-02
 Sigmas   :   1.710201E-02   3.216355E-02   2.976487E-02   2.829106E-02   2.655477E-02   2.519525E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.748853E-02   2.723346E-02   9.696340E-03  -5.670686E-02  -1.864741E-02   7.374428E-03
 Sigmas   :   2.360599E-02   2.278173E-02   2.126918E-02   1.944372E-02   1.458259E-02   1.007206E-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 10:51:09 2013 Page  16


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 686:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:09 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  75086.     0.1367 0.1163 0.3787 0.2628 0.0000 0.0000     0   0.030   0.986
 Powder totals     3830  75086.     0.1367 0.1163 0.3787 0.2628 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) = 7.5086E+04 ( 8.1568E+02)
 Reduced CHI**2 =  19.67     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8134
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1471E-02      2.83

 The value of the determinant is  1.2342*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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.01093                                                                                                       
 Sigmas   :   0.167824                                                                                                       
 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.   :   1.716287E+00  -5.482267E-01   1.926195E-01  -2.508947E-01   1.150884E-02  -2.053029E-02
 Sigmas   :   1.710201E-02   3.216355E-02   2.976487E-02   2.829106E-02   2.655477E-02   2.519525E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.748851E-02   2.723343E-02   9.696314E-03  -5.670688E-02  -1.864743E-02   7.374421E-03
 Sigmas   :   2.360599E-02   2.278173E-02   2.126918E-02   1.944372E-02   1.458259E-02   1.007206E-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 10:51:10 2013 Page  18


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 687:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:10 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  75086.     0.1367 0.1163 0.3787 0.2628 0.0000 0.0000     0   0.030   0.986
 Powder totals     3830  75086.     0.1367 0.1163 0.3787 0.2628 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) = 7.5086E+04 ( 8.1568E+02)
 Reduced CHI**2 =  19.67     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8134
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1471E-02      2.83

 The value of the determinant is  1.2342*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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.01093                                                                                                       
 Sigmas   :   0.167824                                                                                                       
 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.   :   1.716287E+00  -5.482266E-01   1.926196E-01  -2.508946E-01   1.150892E-02  -2.053021E-02
 Sigmas   :   1.710201E-02   3.216355E-02   2.976487E-02   2.829106E-02   2.655477E-02   2.519525E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.748859E-02   2.723351E-02   9.696378E-03  -5.670682E-02  -1.864740E-02   7.374436E-03
 Sigmas   :   2.360599E-02   2.278173E-02   2.126918E-02   1.944372E-02   1.458259E-02   1.007206E-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 10:51:11 2013 Page  20


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 688:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:11 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  75086.     0.1367 0.1163 0.3787 0.2628 0.0000 0.0000     0   0.030   0.986
 Powder totals     3830  75086.     0.1367 0.1163 0.3787 0.2628 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) = 7.5086E+04 ( 8.1568E+02)
 Reduced CHI**2 =  19.67     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8134
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1471E-02      2.83

 The value of the determinant is  1.2342*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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.01093                                                                                                       
 Sigmas   :   0.167824                                                                                                       
 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.   :   1.716287E+00  -5.482267E-01   1.926195E-01  -2.508947E-01   1.150882E-02  -2.053035E-02
 Sigmas   :   1.710201E-02   3.216355E-02   2.976487E-02   2.829106E-02   2.655477E-02   2.519525E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.748845E-02   2.723334E-02   9.696235E-03  -5.670697E-02  -1.864749E-02   7.374383E-03
 Sigmas   :   2.360599E-02   2.278173E-02   2.126918E-02   1.944372E-02   1.458259E-02   1.007206E-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 10:51:11 2013 Page  22


 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 689:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:11 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  75086.     0.1367 0.1163 0.3787 0.2628 0.0000 0.0000     0   0.030   0.986
 Powder totals     3830  75086.     0.1367 0.1163 0.3787 0.2628 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) = 7.5086E+04 ( 8.1568E+02)
 Reduced CHI**2 =  19.67     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8134
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1471E-02      2.83

 The value of the determinant is  1.2342*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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.01093                                                                                                       
 Sigmas   :   0.167824                                                                                                       
 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.   :   1.716287E+00  -5.482267E-01   1.926195E-01  -2.508946E-01   1.150889E-02  -2.053025E-02
 Sigmas   :   1.710201E-02   3.216355E-02   2.976487E-02   2.829106E-02   2.655477E-02   2.519525E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.748854E-02   2.723346E-02   9.696349E-03  -5.670685E-02  -1.864741E-02   7.374427E-03
 Sigmas   :   2.360599E-02   2.278173E-02   2.126918E-02   1.944372E-02   1.458259E-02   1.007206E-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 10:51:12 2013 Page  24


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 690:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:12 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  75086.     0.1367 0.1163 0.3787 0.2628 0.0000 0.0000     0   0.030   0.986
 Powder totals     3830  75086.     0.1367 0.1163 0.3787 0.2628 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) = 7.5086E+04 ( 8.1568E+02)
 Reduced CHI**2 =  19.67     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8134
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1471E-02      2.83

 The value of the determinant is  1.2342*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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.01093                                                                                                       
 Sigmas   :   0.167824                                                                                                       
 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.   :   1.716287E+00  -5.482270E-01   1.926192E-01  -2.508949E-01   1.150861E-02  -2.053052E-02
 Sigmas   :   1.710201E-02   3.216355E-02   2.976487E-02   2.829106E-02   2.655477E-02   2.519525E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.748831E-02   2.723324E-02   9.696149E-03  -5.670702E-02  -1.864752E-02   7.374379E-03
 Sigmas   :   2.360599E-02   2.278173E-02   2.126918E-02   1.944372E-02   1.458259E-02   1.007206E-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 10:51:13 2013 Page  26


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 691:       0.00 Time:    0.67 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_30TNS_ONE.EXP as SOD_30TNS_ONE.O05
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 10:51:50 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_30TNS_ONE.EXP
 The last history record is :
     HSTRY301 EXPGUI 1175 1177 (1 changes) -- 04/30/13 10:51:49                  
 Maximum number of cycles is   10
 Marquardt factor for matrix inversion =  1.00
 Convergence for Sum(shift/esd)**2 less than   0.01
 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 10:51:50 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 10:51:50 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 1.6   0
 O-2     2 O1         24    1    1.0000   0 0.1511   0 0.1386   0 0.4397   0 0.4   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.6   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 8.0   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1813   0 0.1813   0 0.1813   0 2.9   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.9   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 10:51:50 2013 Page   4


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.7   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 5.9   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   
    8.847382   8.847382   8.847382   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   :   1.27753E-02   1   1.27753E-02   2   1.27753E-02   3  -3.10898E-10   0  -3.10898E-10   0  -3.10898E-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   
    4.901138   4.901138   4.901138   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.744784   4.744784  12.956614   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.591223   3.591223   5.175195   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:50 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   :    6.0109       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 10:51:50 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 10:51:50 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.  : 0.17163E+01   5-0.54823E+00   6 0.19262E+00   7-0.25089E+00   8 0.11509E-01   9-0.20530E-01   A
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.97488E-01   B 0.27233E-01   C 0.96962E-02   D-0.56707E-01   E-0.18647E-01   F 0.73744E-02  10

 The constraint matrix has     16 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:50 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  75086.     0.1367 0.1163 0.3787 0.2628 0.0000 0.0000     0   0.030   0.986
 Powder totals     3830  75086.     0.1367 0.1163 0.3787 0.2628 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) = 7.5086E+04 ( 8.1580E+02)
 Reduced CHI**2 =  19.68     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8134
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1470E-02      2.83

 The value of the determinant is  1.2319*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:  2.537gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.03293                                                                                                       
 Sigmas   :   0.167955                                                                                                       
 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    :  8.845629  8.845629  8.845629    90.000    90.000    90.000     692.128
 Sigmas   :  0.000960  0.000960  0.000960     0.000     0.000     0.000       0.225
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     39.95
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:50 2013 Page   9


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.716187E+00  -5.480107E-01   1.925403E-01  -2.508841E-01   1.168753E-02  -2.072872E-02
 Sigmas   :   1.710426E-02   3.216778E-02   2.976876E-02   2.829477E-02   2.655830E-02   2.519861E-02
 Shift/esd:          -0.01           0.01           0.00           0.00           0.01          -0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.698065E-02   2.697239E-02   9.553453E-03  -5.671185E-02  -1.842199E-02   7.776713E-03
 Sigmas   :   2.360950E-02   2.278483E-02   2.127199E-02   1.944626E-02   1.458462E-02   1.007398E-02
 Shift/esd:          -0.02          -0.01          -0.01           0.00           0.02           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 692:      13.34 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:50 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  74860.     0.1365 0.1163 0.3758 0.2626 0.0000 0.0000     0   0.030   0.986
 Powder totals     3830  74860.     0.1365 0.1163 0.3758 0.2626 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) = 7.4860E+04 ( 8.1322E+02)
 Reduced CHI**2 =  19.62     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8129
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1470E-02      2.83

 The value of the determinant is  1.2317*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:  2.539gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.06118                                                                                                       
 Sigmas   :   0.167965                                                                                                       
 Shift/esd:       0.17                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.03

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.844363  8.844363  8.844363    90.000    90.000    90.000     691.831
 Sigmas   :  0.000954  0.000954  0.000954     0.000     0.000     0.000       0.224
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     21.09
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:51 2013 Page  11


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.715848E+00  -5.480731E-01   1.925264E-01  -2.509125E-01   1.186723E-02  -2.066851E-02
 Sigmas   :   1.707876E-02   3.211950E-02   2.972411E-02   2.825231E-02   2.651852E-02   2.516072E-02
 Shift/esd:          -0.02           0.00           0.00           0.00           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.684063E-02   2.672810E-02   9.198958E-03  -5.704913E-02  -1.852186E-02   7.846078E-03
 Sigmas   :   2.357412E-02   2.275084E-02   2.124029E-02   1.941711E-02   1.456254E-02   1.005879E-02
 Shift/esd:          -0.01          -0.01          -0.02          -0.02          -0.01           0.01
 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:       7.06 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:51 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  74742.     0.1364 0.1163 0.3737 0.2626 0.0000 0.0000     0   0.030   0.985
 Powder totals     3830  74742.     0.1364 0.1163 0.3737 0.2626 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) = 7.4742E+04 ( 8.1187E+02)
 Reduced CHI**2 =  19.59     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8124
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1470E-02      2.83

 The value of the determinant is  1.2316*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:  2.540gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.07637                                                                                                       
 Sigmas   :   0.167986                                                                                                       
 Shift/esd:       0.09                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.843451  8.843451  8.843451    90.000    90.000    90.000     691.617
 Sigmas   :  0.000948  0.000948  0.000948     0.000     0.000     0.000       0.222
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     11.09
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:52 2013 Page  13


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.715667E+00  -5.481067E-01   1.925159E-01  -2.509240E-01   1.196919E-02  -2.064427E-02
 Sigmas   :   1.706536E-02   3.209409E-02   2.970063E-02   2.823001E-02   2.649765E-02   2.514082E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.674289E-02   2.658062E-02   8.998227E-03  -5.723174E-02  -1.856802E-02   7.897740E-03
 Sigmas   :   2.355555E-02   2.273303E-02   2.122370E-02   1.940180E-02   1.455089E-02   1.005078E-02
 Shift/esd:           0.00          -0.01          -0.01          -0.01           0.00           0.01
 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 694:       3.71 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:52 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  74680.     0.1363 0.1163 0.3724 0.2625 0.0000 0.0000     0   0.030   0.985
 Powder totals     3830  74680.     0.1363 0.1163 0.3724 0.2625 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) = 7.4680E+04 ( 8.1116E+02)
 Reduced CHI**2 =  19.57     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8121
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1469E-02      2.83

 The value of the determinant is  1.2314*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:  2.540gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.08459                                                                                                       
 Sigmas   :   0.168008                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.842793  8.842793  8.842793    90.000    90.000    90.000     691.462
 Sigmas   :  0.000944  0.000944  0.000944     0.000     0.000     0.000       0.222
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      5.83
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:52 2013 Page  15


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.715570E+00  -5.481246E-01   1.925084E-01  -2.509274E-01   1.202826E-02  -2.063681E-02
 Sigmas   :   1.705833E-02   3.208072E-02   2.968827E-02   2.821825E-02   2.648667E-02   2.513031E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.667452E-02   2.648989E-02   8.882985E-03  -5.733100E-02  -1.858732E-02   7.935982E-03
 Sigmas   :   2.354576E-02   2.272370E-02   2.121504E-02   1.939379E-02   1.454475E-02   1.004657E-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 695:       1.95 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:52 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  74647.     0.1363 0.1163 0.3715 0.2624 0.0000 0.0000     0   0.030   0.985
 Powder totals     3830  74647.     0.1363 0.1163 0.3715 0.2624 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 696 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4647E+04 ( 8.1079E+02)
 Reduced CHI**2 =  19.56     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8120
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1469E-02      2.83

 The value of the determinant is  1.2313*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:  2.541gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.08909                                                                                                       
 Sigmas   :   0.168028                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.842317  8.842317  8.842317    90.000    90.000    90.000     691.350
 Sigmas   :  0.000942  0.000942  0.000942     0.000     0.000     0.000       0.221
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.07
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:53 2013 Page  17


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.715518E+00  -5.481344E-01   1.925029E-01  -2.509274E-01   1.206300E-02  -2.063676E-02
 Sigmas   :   1.705469E-02   3.207375E-02   2.968182E-02   2.821212E-02   2.648094E-02   2.512481E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.662633E-02   2.643276E-02   8.814979E-03  -5.738626E-02  -1.859456E-02   7.963975E-03
 Sigmas   :   2.354064E-02   2.271884E-02   2.121056E-02   1.938963E-02   1.454153E-02   1.004436E-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 696:       1.03 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:53 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  74631.     0.1363 0.1163 0.3709 0.2623 0.0000 0.0000     0   0.030   0.985
 Powder totals     3830  74631.     0.1363 0.1163 0.3709 0.2623 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 697 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4631E+04 ( 8.1059E+02)
 Reduced CHI**2 =  19.56     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8120
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1469E-02      2.83

 The value of the determinant is  1.2313*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:  2.541gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.09159                                                                                                       
 Sigmas   :   0.168045                                                                                                       
 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    :  8.841970  8.841970  8.841970    90.000    90.000    90.000     691.269
 Sigmas   :  0.000941  0.000941  0.000941     0.000     0.000     0.000       0.221
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.62
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:54 2013 Page  19


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.715490E+00  -5.481396E-01   1.924990E-01  -2.509258E-01   1.208469E-02  -2.063891E-02
 Sigmas   :   1.705280E-02   3.207013E-02   2.967847E-02   2.820893E-02   2.647798E-02   2.512198E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.659228E-02   2.639581E-02   8.774151E-03  -5.741680E-02  -1.859539E-02   7.984746E-03
 Sigmas   :   2.353802E-02   2.271638E-02   2.120829E-02   1.938750E-02   1.453986E-02   1.004321E-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     0.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 697:       0.54 Time:    0.70 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:54 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  74622.     0.1363 0.1163 0.3705 0.2622 0.0000 0.0000     0   0.030   0.984
 Powder totals     3830  74622.     0.1363 0.1163 0.3705 0.2622 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 698 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4622E+04 ( 8.1049E+02)
 Reduced CHI**2 =  19.55     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8121
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1469E-02      2.83

 The value of the determinant is  1.2312*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:  2.542gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.09304                                                                                                       
 Sigmas   :   0.168058                                                                                                       
 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    :  8.841720  8.841720  8.841720    90.000    90.000    90.000     691.210
 Sigmas   :  0.000940  0.000940  0.000940     0.000     0.000     0.000       0.221
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.86
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:55 2013 Page  21


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.715475E+00  -5.481424E-01   1.924960E-01  -2.509241E-01   1.209846E-02  -2.064192E-02
 Sigmas   :   1.705182E-02   3.206820E-02   2.967668E-02   2.820723E-02   2.647639E-02   2.512045E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.656774E-02   2.637096E-02   8.748303E-03  -5.743495E-02  -1.859451E-02   7.999755E-03
 Sigmas   :   2.353663E-02   2.271510E-02   2.120713E-02   1.938641E-02   1.453897E-02   1.004259E-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     0.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 698:       0.29 Time:    0.72 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:55 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  74617.     0.1363 0.1163 0.3702 0.2622 0.0000 0.0000     0   0.030   0.984
 Powder totals     3830  74617.     0.1363 0.1163 0.3702 0.2622 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 699 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4617E+04 ( 8.1044E+02)
 Reduced CHI**2 =  19.55     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8122
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1469E-02      2.83

 The value of the determinant is  1.2311*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:  2.542gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.09386                                                                                                       
 Sigmas   :   0.168068                                                                                                       
 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    :  8.841537  8.841537  8.841537    90.000    90.000    90.000     691.167
 Sigmas   :  0.000940  0.000940  0.000940     0.000     0.000     0.000       0.220
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.45
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:55 2013 Page  23


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.715466E+00  -5.481444E-01   1.924937E-01  -2.509226E-01   1.210696E-02  -2.064505E-02
 Sigmas   :   1.705131E-02   3.206721E-02   2.967577E-02   2.820636E-02   2.647560E-02   2.511967E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.654994E-02   2.635408E-02   8.731858E-03  -5.744537E-02  -1.859251E-02   8.010901E-03
 Sigmas   :   2.353590E-02   2.271442E-02   2.120652E-02   1.938582E-02   1.453850E-02   1.004227E-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     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 699:       0.15 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:55 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  74615.     0.1363 0.1163 0.3700 0.2621 0.0000 0.0000     0   0.030   0.984
 Powder totals     3830  74615.     0.1363 0.1163 0.3700 0.2621 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 700 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4615E+04 ( 8.1041E+02)
 Reduced CHI**2 =  19.55     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8123
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1469E-02      2.83

 The value of the determinant is  1.2311*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:  2.542gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.09434                                                                                                       
 Sigmas   :   0.168075                                                                                                       
 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    :  8.841404  8.841404  8.841404    90.000    90.000    90.000     691.136
 Sigmas   :  0.000939  0.000939  0.000939     0.000     0.000     0.000       0.220
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.24
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:56 2013 Page  25


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.715461E+00  -5.481452E-01   1.924923E-01  -2.509211E-01   1.211273E-02  -2.064777E-02
 Sigmas   :   1.705105E-02   3.206671E-02   2.967530E-02   2.820591E-02   2.647518E-02   2.511925E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.653709E-02   2.634253E-02   8.721313E-03  -5.745143E-02  -1.859036E-02   8.019070E-03
 Sigmas   :   2.353552E-02   2.271408E-02   2.120622E-02   1.938553E-02   1.453825E-02   1.004211E-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 700:       0.08 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:56 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  74613.     0.1363 0.1163 0.3698 0.2621 0.0000 0.0000     0   0.030   0.984
 Powder totals     3830  74613.     0.1363 0.1163 0.3698 0.2621 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 701 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.4613E+04 ( 8.1040E+02)
 Reduced CHI**2 =  19.55     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1060 R(F**2) =  0.8123
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1469E-02      2.83

 The value of the determinant is  1.2311*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:  2.542gm/cm**3

 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: 11.690gm/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:  4.021gm/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:  6.131gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.09464                                                                                                       
 Sigmas   :   0.168081                                                                                                       
 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    :  8.841308  8.841308  8.841308    90.000    90.000    90.000     691.114
 Sigmas   :  0.000939  0.000939  0.000939     0.000     0.000     0.000       0.220
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.13
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:51:57 2013 Page  27


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.715458E+00  -5.481458E-01   1.924910E-01  -2.509201E-01   1.211660E-02  -2.064978E-02
 Sigmas   :   1.705093E-02   3.206648E-02   2.967510E-02   2.820572E-02   2.647501E-02   2.511908E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.652798E-02   2.633459E-02   8.714182E-03  -5.745544E-02  -1.858881E-02   8.024883E-03
 Sigmas   :   2.353536E-02   2.271394E-02   2.120610E-02   1.938540E-02   1.453813E-02   1.004202E-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 701:       0.04 Time:    0.67 sec

----------------------------------------------
     Archiving SOD_30TNS_ONE.EXP as SOD_30TNS_ONE.O07
----------------------------------------------

