
----------------------------------------------
     Archiving SOD_45TNS_ONE.EXP as SOD_45TNS_ONE.O01
----------------------------------------------

1Sodalite                                                                    Version        Apr 25 14:23:37 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 :
     HSTRY303 EXPGUI 1175 1177 (21 changes) -- 04/25/13 14:23:37                 
 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_45TNS_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  =  8.768029  8.768029  8.768029  angles =    90.000    90.000    90.000
  volume =     674.071
 Lattice parameters for phase 2 are:
  a,b,c  =  4.858281  4.858281  4.858281  angles =    90.000    90.000    90.000
  volume =     114.670
 Lattice parameters for phase 3 are:
  a,b,c  =  4.739502  4.739502 12.941955  angles =    90.000    90.000   120.000
  volume =     251.765
 Lattice parameters for phase 4 are:
  a,b,c  =  3.586682  3.586682  5.168015  angles =    90.000    90.000    90.000
  volume =      66.483
 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  2766
 Number of reflections generated for phase 1 is  1073
 Total number of reflections generated for all phases is  1073
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.19 sec. to locate reflection limits.
 CPU time =   0.02 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  207
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 25 14:23:41 2013 Page   1


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

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

 The experiment file is: SOD_45TNS_ONE.EXP
 The last history record is :
     HSTRY304 POWPREF Win32  Apr 25 14:23:37 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     1    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:41 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:41 2013 Page   3


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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   0 1.3   0
 O-2     2 O1         24    1    1.0000   0 0.1487   0 0.1388   0 0.4386   0 0.5   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.3   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 8.2   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1766   0 0.1766   0 0.1766   0 5.2   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.4   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:41 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3529   0-0.2   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0 0.0   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.0   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.8   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   
    8.768029   8.768029   8.768029   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.858281   4.858281   4.858281   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.739502   4.739502  12.941955   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.586682   3.586682   5.168015   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:41 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   :    2.1474       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 14:23:41 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:41 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.  : 0.15269E+01   2-0.51002E+00   3 0.17156E+00   4-0.24511E+00   5 0.37000E-01   6 0.96069E-02   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.91519E-01   8 0.25293E-01   9 0.31451E-01   A-0.17624E-01   B-0.47940E-02   C 0.18081E-01   D
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:41 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 3.79274E+07 5.2729 5.2604 5.4874 5.5709 0.0000 0.0000     0   0.001   0.988
 Powder totals     3830 3.79274E+07 5.2729 5.2604 5.4874 5.5709 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 712 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7927E+07 ( 4.3404E+05)
 Reduced CHI**2 =  9936.     for   13 variables                     

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 712:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:42 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 3.63827E+07 5.1644 5.1100 5.3805 5.4201 0.0000 0.0000     0   0.001   0.988
 Powder totals     3830 3.63827E+07 5.1644 5.1100 5.3805 5.4201 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 713 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6383E+07 ( 4.1636E+05)
 Reduced CHI**2 =  9532.     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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.14740                                                                                                       
 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.   :   2.368950E-01  -8.794269E-02   1.126046E-02  -2.293566E-02   1.588488E-02   3.312125E-03
 Sigmas   :   8.342642E-02   1.581413E-01   1.473624E-01   1.397368E-01   1.305101E-01   1.237190E-01
 Shift/esd:         -15.46           2.67          -1.09           1.59          -0.16          -0.05
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.147380E-02   9.164345E-04   6.950855E-03  -3.011972E-04   2.245762E-03   4.104022E-03
 Sigmas   :   1.149911E-01   1.095871E-01   1.008100E-01   9.192576E-02   7.082564E-02   5.083402E-02
 Shift/esd:          -0.70          -0.22          -0.24           0.19           0.10          -0.27
 Background coef. sum(shift/error)**2 :    250.66
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:43 2013 Page  10


 CPU times for matrix build     0.59 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 713:     250.66 Time:    0.59 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:43 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 0.3910 0.2644 0.0000 0.0000     0   0.077   0.988
 Powder totals     3830  22432.     0.1282 0.1245 0.3910 0.2644 0.0000 0.0000     0   0.077

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 714 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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.14740                                                                                                       
 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.   :   2.369219E-01  -8.790314E-02   1.129901E-02  -2.290843E-02   1.591257E-02   3.336204E-03
 Sigmas   :   2.071504E-03   3.926698E-03   3.659054E-03   3.469706E-03   3.240606E-03   3.071981E-03
 Shift/esd:           0.01           0.01           0.01           0.01           0.01           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.149933E-02   9.369358E-04   6.969045E-03  -2.896473E-04   2.253444E-03   4.106324E-03
 Sigmas   :   2.855265E-03   2.721081E-03   2.503143E-03   2.282545E-03   1.758622E-03   1.262224E-03
 Shift/esd:           0.01           0.01           0.01           0.01           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:43 2013 Page  12


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 714:       0.00 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:43 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  17707.     0.1139 0.1284 0.2828 0.2337 0.0000 0.0000     0   0.113   0.988
 Powder totals     3830  17707.     0.1139 0.1284 0.2828 0.2337 0.0000 0.0000     0   0.113

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 715 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.7707E+04 ( 1.5897E+02)
 Reduced CHI**2 =  4.639     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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.14740                                                                                                       
 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.   :   2.275878E-01  -9.173537E-02   1.318072E-02  -2.374740E-02   1.789057E-02   5.617205E-03
 Sigmas   :   1.840454E-03   3.488726E-03   3.250934E-03   3.082706E-03   2.879159E-03   2.729342E-03
 Shift/esd:          -5.07          -1.10           0.58          -0.27           0.69           0.84
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.141254E-02  -3.469007E-03   1.114964E-03  -5.506777E-03  -1.769054E-03   2.332179E-03
 Sigmas   :   2.536798E-03   2.417580E-03   2.223950E-03   2.027957E-03   1.562471E-03   1.121440E-03
 Shift/esd:          -0.03          -1.82          -2.63          -2.57          -2.57          -1.58
 Background coef. sum(shift/error)**2 :     54.51
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:44 2013 Page  14


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 715:      54.51 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:44 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  17489.     0.1132 0.1207 0.3060 0.2539 0.0000 0.0000     0   0.109   0.988
 Powder totals     3830  17489.     0.1132 0.1207 0.3060 0.2539 0.0000 0.0000     0   0.109

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 716 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.7489E+04 ( 1.5648E+02)
 Reduced CHI**2 =  4.582     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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.14740                                                                                                       
 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.   :   2.288053E-01  -9.322114E-02   1.272854E-02  -2.268371E-02   1.760306E-02   4.822167E-03
 Sigmas   :   1.829094E-03   3.467191E-03   3.230867E-03   3.063678E-03   2.861387E-03   2.712494E-03
 Shift/esd:           0.67          -0.43          -0.14           0.35          -0.10          -0.29
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.179203E-02  -3.224890E-03   6.705337E-04  -5.735219E-03  -1.341326E-03   1.701453E-03
 Sigmas   :   2.521139E-03   2.402657E-03   2.210222E-03   2.015439E-03   1.552826E-03   1.114517E-03
 Shift/esd:           0.15           0.10          -0.20          -0.11           0.28          -0.57
 Background coef. sum(shift/error)**2 :      1.35
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:44 2013 Page  16


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 716:       1.35 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:44 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  24454.     0.1339 0.1374 0.3296 0.2676 0.0000 0.0000     0   0.091   0.988
 Powder totals     3830  24454.     0.1339 0.1374 0.3296 0.2676 0.0000 0.0000     0   0.091

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 717 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.4454E+04 ( 2.3619E+02)
 Reduced CHI**2 =  6.407     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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.14740                                                                                                       
 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.   :   2.217658E-01  -9.654192E-02   1.270559E-02  -2.403150E-02   1.864293E-02   6.556813E-03
 Sigmas   :   2.162861E-03   4.099873E-03   3.820425E-03   3.622727E-03   3.383523E-03   3.207461E-03
 Shift/esd:          -3.25          -0.81          -0.01          -0.37           0.31           0.54
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.160222E-02  -5.996495E-03  -4.481836E-03  -1.063922E-02  -4.968894E-03   1.581145E-03
 Sigmas   :   2.981188E-03   2.841086E-03   2.613536E-03   2.383210E-03   1.836181E-03   1.317891E-03
 Shift/esd:          -0.06          -0.98          -1.97          -2.06          -1.98          -0.09
 Background coef. sum(shift/error)**2 :     24.76
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:45 2013 Page  18


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 717:      24.76 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:45 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  22595.     0.1287 0.1383 0.3379 0.2923 0.0000 0.0000     0   0.093   0.988
 Powder totals     3830  22595.     0.1287 0.1383 0.3379 0.2923 0.0000 0.0000     0   0.093

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 718 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.2595E+04 ( 2.1491E+02)
 Reduced CHI**2 =  5.919     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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.14740                                                                                                       
 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.   :   2.228870E-01  -9.772955E-02   1.252096E-02  -2.307751E-02   1.839359E-02   6.185014E-03
 Sigmas   :   2.079019E-03   3.940944E-03   3.672329E-03   3.482295E-03   3.252363E-03   3.083126E-03
 Shift/esd:           0.54          -0.30          -0.05           0.27          -0.08          -0.12
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.204133E-02  -5.724544E-03  -4.688632E-03  -1.064744E-02  -4.227977E-03   1.201631E-03
 Sigmas   :   2.865624E-03   2.730953E-03   2.512224E-03   2.290826E-03   1.765002E-03   1.266804E-03
 Shift/esd:           0.15           0.10          -0.08           0.00           0.42          -0.30
 Background coef. sum(shift/error)**2 :      0.79
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:46 2013 Page  20


 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 718:       0.79 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:46 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  30444.     0.1494 0.1518 0.3679 0.3103 0.0000 0.0000     0   0.079   0.988
 Powder totals     3830  30444.     0.1494 0.1518 0.3679 0.3103 0.0000 0.0000     0   0.079

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 719 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.0444E+04 ( 3.0475E+02)
 Reduced CHI**2 =  7.976     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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.14740                                                                                                       
 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.   :   2.177031E-01  -1.001780E-01   1.213242E-02  -2.371220E-02   1.990094E-02   8.296363E-03
 Sigmas   :   2.413288E-03   4.574577E-03   4.262773E-03   4.042185E-03   3.775285E-03   3.578837E-03
 Shift/esd:          -2.15          -0.54          -0.09          -0.16           0.40           0.59
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.215267E-02  -7.426748E-03  -8.030022E-03  -1.358727E-02  -6.557680E-03   1.852747E-03
 Sigmas   :   3.326365E-03   3.170041E-03   2.916145E-03   2.659150E-03   2.048783E-03   1.470483E-03
 Shift/esd:           0.03          -0.54          -1.15          -1.11          -1.14           0.44
 Background coef. sum(shift/error)**2 :      9.75
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:46 2013 Page  22


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 719:       9.75 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:46 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  28839.     0.1454 0.1550 0.3809 0.3333 0.0000 0.0000     0   0.080   0.988
 Powder totals     3830  28839.     0.1454 0.1550 0.3809 0.3333 0.0000 0.0000     0   0.080

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 720 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.8839E+04 ( 2.8639E+02)
 Reduced CHI**2 =  7.556     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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.14740                                                                                                       
 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.   :   2.186256E-01  -1.011106E-01   1.216154E-02  -2.304592E-02   1.973107E-02   8.178765E-03
 Sigmas   :   2.348820E-03   4.452373E-03   4.148899E-03   3.934204E-03   3.674433E-03   3.483234E-03
 Shift/esd:           0.39          -0.21           0.01           0.17          -0.05          -0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.259406E-02  -7.136880E-03  -8.026959E-03  -1.360038E-02  -5.604999E-03   1.580432E-03
 Sigmas   :   3.237506E-03   3.085358E-03   2.838244E-03   2.588114E-03   1.994053E-03   1.431201E-03
 Shift/esd:           0.14           0.09           0.00          -0.01           0.48          -0.19
 Background coef. sum(shift/error)**2 :      0.52
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:47 2013 Page  24


 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 720:       0.52 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:47 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  35550.     0.1614 0.1652 0.4133 0.3499 0.0000 0.0000     0   0.071   0.988
 Powder totals     3830  35550.     0.1614 0.1652 0.4133 0.3499 0.0000 0.0000     0   0.071

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 721 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5550E+04 ( 3.6319E+02)
 Reduced CHI**2 =  9.314     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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.14740                                                                                                       
 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.   :   2.145577E-01  -1.028736E-01   1.173803E-02  -2.326834E-02   2.127680E-02   1.040319E-02
 Sigmas   :   2.607814E-03   4.943316E-03   4.606380E-03   4.368010E-03   4.079596E-03   3.867314E-03
 Shift/esd:          -1.56          -0.36          -0.09          -0.05           0.38           0.58
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.336259E-02  -7.758649E-03  -1.013970E-02  -1.511868E-02  -6.826464E-03   2.975427E-03
 Sigmas   :   3.594491E-03   3.425566E-03   3.151204E-03   2.873494E-03   2.213928E-03   1.589013E-03
 Shift/esd:           0.21          -0.18          -0.67          -0.53          -0.55           0.88
 Background coef. sum(shift/error)**2 :      4.93
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:23:48 2013 Page  26


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 721:       4.93 Time:    0.61 sec

----------------------------------------------
     Archiving SOD_45TNS_ONE.EXP as SOD_45TNS_ONE.O03
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 11:00:04 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 :
     HSTRY306 EXPGUI 1175 1177 (1 changes) -- 04/30/13 11:00:04                  
 Data for bank  1 read from file PRL73915_73919-0.GSS
 The powder pattern has  3830 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  2 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   20.0000 1000.0000
 Incident spectrum type  0 can be used in the region    1.000 msec to   20.000 msec
 The minimum possible weighted residual for this histogram is   0.0223
 Histogram no.  1 on file SOD_45TNS_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  =  8.768029  8.768029  8.768029  angles =    90.000    90.000    90.000
  volume =     674.071
 Lattice parameters for phase 2 are:
  a,b,c  =  4.858281  4.858281  4.858281  angles =    90.000    90.000    90.000
  volume =     114.670
 Lattice parameters for phase 3 are:
  a,b,c  =  4.739502  4.739502 12.941955  angles =    90.000    90.000   120.000
  volume =     251.765
 Lattice parameters for phase 4 are:
  a,b,c  =  3.586682  3.586682  5.168015  angles =    90.000    90.000    90.000
  volume =      66.483
 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  2766
 Number of reflections generated for phase 1 is  1073
 Total number of reflections generated for all phases is  1073
 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  207
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 30 11:00:10 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_45TNS_ONE.EXP
 The last history record is :
     HSTRY307 POWPREF Win32  Apr 30 11:00:04 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:10 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:10 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 1.3   0
 O-2     2 O1         24    1    1.0000   0 0.1487   0 0.1388   0 0.4386   0 0.5   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.3   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 8.2   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1766   0 0.1766   0 0.1766   0 5.2   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.4   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:10 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 0.0   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.0   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.8   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   
    8.768029   8.768029   8.768029   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.858281   4.858281   4.858281   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.739502   4.739502  12.941955   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.586682   3.586682   5.168015   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:10 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   :    2.1474       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 11:00:10 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:10 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.  : 0.21456E+00   2-0.10287E+00   3 0.11738E-01   4-0.23268E-01   5 0.21277E-01   6 0.10403E-01   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.13363E-01   8-0.77586E-02   9-0.10140E-01   A-0.15119E-01   B-0.68265E-02   C 0.29754E-02   D
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:10 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 5.62219E+06 0.8534 0.8543 0.8540 0.8544 0.0000 0.0000     0   0.000   0.988
 Powder totals     3830 5.62219E+06 0.8534 0.8543 0.8540 0.8544 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 722 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.6222E+06 ( 6.4304E+04)
 Reduced CHI**2 =  1473.     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.9911

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 722:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:11 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 5.62219E+06 0.8534 0.8543 0.8540 0.8544 0.0000 0.0000     0   0.000   0.988
 Powder totals     3830 5.62219E+06 0.8534 0.8543 0.8540 0.8544 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 723 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.6222E+06 ( 6.4304E+04)
 Reduced CHI**2 =  1473.     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.9911
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1599E-02      2.80

 The value of the determinant is  1.9700*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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26963                                                                                                       
 Sigmas   :   0.957473                                                                                                       
 Shift/esd:       2.22                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      4.91

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.622288E+00  -6.335663E-01   1.482875E-01  -2.379943E-01   4.831360E-02   6.429645E-03
 Sigmas   :   9.773083E-02   1.838710E-01   1.708233E-01   1.628079E-01   1.525941E-01   1.448792E-01
 Shift/esd:          14.40          -2.89           0.80          -1.32           0.18          -0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.327786E-02   1.671097E-02   1.369865E-03  -5.019125E-02  -1.038116E-02   1.928050E-02
 Sigmas   :   1.353595E-01   1.302208E-01   1.211822E-01   1.107191E-01   8.380071E-02   5.928251E-02
 Shift/esd:           0.59           0.19           0.09          -0.32          -0.04           0.28
 Background coef. sum(shift/error)**2 :    218.79
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:11 2013 Page  10


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 723:     223.70 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:11 2013 Page  11


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.54418E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021   0.988
 Powder totals     3830 1.54418E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 724 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5442E+05 ( 1.7237E+03)
 Reduced CHI**2 =  40.46     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8981
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1599E-02      2.80

 The value of the determinant is  1.9700*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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26968                                                                                                       
 Sigmas   :   0.158680                                                                                                       
 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.   :   1.622284E+00  -6.335708E-01   1.482682E-01  -2.380177E-01   4.828649E-02   6.410812E-03
 Sigmas   :   1.619675E-02   3.047261E-02   2.831023E-02   2.698184E-02   2.528913E-02   2.401055E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.326150E-02   1.669874E-02   1.358061E-03  -5.019872E-02  -1.038569E-02   1.927909E-02
 Sigmas   :   2.243289E-02   2.158126E-02   2.008332E-02   1.834929E-02   1.388815E-02   9.824790E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:12 2013 Page  12


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 724:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:12 2013 Page  13


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021   0.988
 Powder totals     3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 725 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5442E+05 ( 1.7237E+03)
 Reduced CHI**2 =  40.46     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8980
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1599E-02      2.80

 The value of the determinant is  1.9700*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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26968                                                                                                       
 Sigmas   :   0.158681                                                                                                       
 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.   :   1.622284E+00  -6.335710E-01   1.482680E-01  -2.380180E-01   4.828623E-02   6.410557E-03
 Sigmas   :   1.619678E-02   3.047266E-02   2.831028E-02   2.698190E-02   2.528919E-02   2.401059E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.326126E-02   1.669854E-02   1.357886E-03  -5.019885E-02  -1.038577E-02   1.927907E-02
 Sigmas   :   2.243293E-02   2.158128E-02   2.008334E-02   1.834930E-02   1.388816E-02   9.824796E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:13 2013 Page  14


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 725:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:13 2013 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021   0.988
 Powder totals     3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 726 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5442E+05 ( 1.7237E+03)
 Reduced CHI**2 =  40.46     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8980
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1599E-02      2.80

 The value of the determinant is  1.9700*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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26968                                                                                                       
 Sigmas   :   0.158681                                                                                                       
 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.   :   1.622284E+00  -6.335710E-01   1.482680E-01  -2.380180E-01   4.828624E-02   6.410578E-03
 Sigmas   :   1.619678E-02   3.047266E-02   2.831028E-02   2.698190E-02   2.528919E-02   2.401059E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.326129E-02   1.669858E-02   1.357929E-03  -5.019880E-02  -1.038574E-02   1.927908E-02
 Sigmas   :   2.243293E-02   2.158128E-02   2.008334E-02   1.834930E-02   1.388816E-02   9.824796E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:13 2013 Page  16


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 726:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:13 2013 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021   0.988
 Powder totals     3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 727 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5442E+05 ( 1.7237E+03)
 Reduced CHI**2 =  40.46     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8980
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1599E-02      2.80

 The value of the determinant is  1.9700*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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26968                                                                                                       
 Sigmas   :   0.158681                                                                                                       
 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.   :   1.622284E+00  -6.335709E-01   1.482681E-01  -2.380179E-01   4.828632E-02   6.410657E-03
 Sigmas   :   1.619678E-02   3.047266E-02   2.831028E-02   2.698190E-02   2.528919E-02   2.401059E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.326135E-02   1.669862E-02   1.357933E-03  -5.019881E-02  -1.038575E-02   1.927908E-02
 Sigmas   :   2.243293E-02   2.158128E-02   2.008334E-02   1.834930E-02   1.388816E-02   9.824796E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:14 2013 Page  18


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 727:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:14 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 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021   0.988
 Powder totals     3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 728 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5442E+05 ( 1.7237E+03)
 Reduced CHI**2 =  40.46     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8980
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1599E-02      2.80

 The value of the determinant is  1.9700*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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26968                                                                                                       
 Sigmas   :   0.158681                                                                                                       
 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.   :   1.622284E+00  -6.335710E-01   1.482681E-01  -2.380179E-01   4.828630E-02   6.410635E-03
 Sigmas   :   1.619678E-02   3.047266E-02   2.831028E-02   2.698190E-02   2.528919E-02   2.401059E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.326132E-02   1.669861E-02   1.357925E-03  -5.019881E-02  -1.038577E-02   1.927907E-02
 Sigmas   :   2.243293E-02   2.158128E-02   2.008334E-02   1.834930E-02   1.388816E-02   9.824796E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:15 2013 Page  20


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 728:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:15 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 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021   0.988
 Powder totals     3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 729 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5442E+05 ( 1.7237E+03)
 Reduced CHI**2 =  40.46     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8980
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1599E-02      2.80

 The value of the determinant is  1.9700*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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26968                                                                                                       
 Sigmas   :   0.158681                                                                                                       
 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.   :   1.622284E+00  -6.335710E-01   1.482680E-01  -2.380179E-01   4.828626E-02   6.410596E-03
 Sigmas   :   1.619678E-02   3.047266E-02   2.831028E-02   2.698190E-02   2.528919E-02   2.401059E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.326129E-02   1.669857E-02   1.357884E-03  -5.019885E-02  -1.038579E-02   1.927905E-02
 Sigmas   :   2.243293E-02   2.158128E-02   2.008334E-02   1.834930E-02   1.388816E-02   9.824796E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:15 2013 Page  22


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 729:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:15 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 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021   0.988
 Powder totals     3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 730 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5442E+05 ( 1.7237E+03)
 Reduced CHI**2 =  40.46     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8980
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1599E-02      2.80

 The value of the determinant is  1.9700*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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26968                                                                                                       
 Sigmas   :   0.158681                                                                                                       
 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.   :   1.622284E+00  -6.335708E-01   1.482682E-01  -2.380178E-01   4.828640E-02   6.410740E-03
 Sigmas   :   1.619678E-02   3.047266E-02   2.831028E-02   2.698190E-02   2.528919E-02   2.401059E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.326143E-02   1.669869E-02   1.357991E-03  -5.019876E-02  -1.038573E-02   1.927908E-02
 Sigmas   :   2.243293E-02   2.158128E-02   2.008334E-02   1.834930E-02   1.388816E-02   9.824796E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:16 2013 Page  24


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 730:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:16 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 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021   0.988
 Powder totals     3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 731 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5442E+05 ( 1.7237E+03)
 Reduced CHI**2 =  40.46     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8980
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1599E-02      2.80

 The value of the determinant is  1.9700*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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26968                                                                                                       
 Sigmas   :   0.158681                                                                                                       
 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.   :   1.622284E+00  -6.335710E-01   1.482680E-01  -2.380180E-01   4.828622E-02   6.410559E-03
 Sigmas   :   1.619676E-02   3.047262E-02   2.831023E-02   2.698185E-02   2.528914E-02   2.401056E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.326128E-02   1.669856E-02   1.357906E-03  -5.019883E-02  -1.038577E-02   1.927907E-02
 Sigmas   :   2.243290E-02   2.158127E-02   2.008333E-02   1.834930E-02   1.388816E-02   9.824795E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:17 2013 Page  26


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 731:       0.00 Time:    0.64 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_45TNS_ONE.EXP as SOD_45TNS_ONE.O05
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 11:00:31 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_45TNS_ONE.EXP
 The last history record is :
     HSTRY309 EXPGUI 1175 1177 (1 changes) -- 04/30/13 11:00:30                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:31 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:31 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 1.3   0
 O-2     2 O1         24    1    1.0000   0 0.1487   0 0.1388   0 0.4386   0 0.5   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.3   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 8.2   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1766   0 0.1766   0 0.1766   0 5.2   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.4   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:31 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 0.0   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.0   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.8   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   
    8.768029   8.768029   8.768029   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   :   1.30076E-02   1   1.30076E-02   2   1.30076E-02   3  -3.16551E-10   0  -3.16551E-10   0  -3.16551E-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   
    4.858281   4.858281   4.858281   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.739502   4.739502  12.941955   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.586682   3.586682   5.168015   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:31 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   :    4.2697       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 11:00:31 2013 Page   6

 Extinction coefficients for phase no.  2:

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:31 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.  : 0.16223E+01   5-0.63357E+00   6 0.14827E+00   7-0.23802E+00   8 0.48286E-01   9 0.64106E-02   A
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.93261E-01   B 0.16699E-01   C 0.13579E-02   D-0.50199E-01   E-0.10386E-01   F 0.19279E-01  10

 The constraint matrix has     16 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:31 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021   0.988
 Powder totals     3830 1.54419E+05 0.1414 0.1156 0.4309 0.2675 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 732 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5442E+05 ( 1.7239E+03)
 Reduced CHI**2 =  40.47     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8980
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1596E-02      2.80

 The value of the determinant is  1.9549*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:  2.607gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.34915                                                                                                       
 Sigmas   :   0.159196                                                                                                       
 Shift/esd:       0.50                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.25

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.771991  8.771991  8.771991    90.000    90.000    90.000     674.986
 Sigmas   :  0.001252  0.001252  0.001252     0.000     0.000     0.000       0.289
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    120.41
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:31 2013 Page   9


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.621260E+00  -6.344458E-01   1.473441E-01  -2.383046E-01   4.888348E-02   6.445192E-03
 Sigmas   :   1.619968E-02   3.047691E-02   2.831430E-02   2.698540E-02   2.529260E-02   2.401368E-02
 Shift/esd:          -0.06          -0.03          -0.03          -0.01           0.02           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.277125E-02   1.625782E-02   9.743101E-05  -5.248975E-02  -1.231939E-02   1.881410E-02
 Sigmas   :   2.243595E-02   2.158420E-02   2.008694E-02   1.835526E-02   1.389333E-02   9.826356E-03
 Shift/esd:          -0.02          -0.02          -0.06          -0.12          -0.14          -0.05
 Background coef. sum(shift/error)**2 :      0.05

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 732:      40.43 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:31 2013 Page  10


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.52963E+05 0.1408 0.1161 0.4245 0.2676 0.0000 0.0000     0   0.021   0.990
 Powder totals     3830 1.52963E+05 0.1408 0.1161 0.4245 0.2676 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 733 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5296E+05 ( 1.7072E+03)
 Reduced CHI**2 =  40.08     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8974
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1596E-02      2.80

 The value of the determinant is  1.9533*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:  2.603gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.46143                                                                                                       
 Sigmas   :   0.159574                                                                                                       
 Shift/esd:       0.70                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.50

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.775002  8.775002  8.775002    90.000    90.000    90.000     675.681
 Sigmas   :  0.001232  0.001232  0.001232     0.000     0.000     0.000       0.285
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     71.68
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:32 2013 Page  11


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.619643E+00  -6.351917E-01   1.471204E-01  -2.385120E-01   4.958700E-02   6.802489E-03
 Sigmas   :   1.612559E-02   3.033332E-02   2.818047E-02   2.685793E-02   2.517347E-02   2.390025E-02
 Shift/esd:          -0.10          -0.02          -0.01          -0.01           0.03           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.239139E-02   1.517510E-02  -1.722210E-03  -5.448740E-02  -1.334959E-02   1.868313E-02
 Sigmas   :   2.233010E-02   2.148289E-02   1.999484E-02   1.827340E-02   1.382958E-02   9.779905E-03
 Shift/esd:          -0.02          -0.05          -0.09          -0.11          -0.07          -0.01
 Background coef. sum(shift/error)**2 :      0.04

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 733:      24.43 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:32 2013 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.52094E+05 0.1404 0.1167 0.4193 0.2685 0.0000 0.0000     0   0.021   0.991
 Powder totals     3830 1.52094E+05 0.1404 0.1167 0.4193 0.2685 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 734 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5209E+05 ( 1.6973E+03)
 Reduced CHI**2 =  39.86     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8944
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1596E-02      2.80

 The value of the determinant is  1.9520*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:  2.600gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.52684                                                                                                       
 Sigmas   :   0.159819                                                                                                       
 Shift/esd:       0.41                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.17

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.777234  8.777234  8.777234    90.000    90.000    90.000     676.197
 Sigmas   :  0.001205  0.001205  0.001205     0.000     0.000     0.000       0.278
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     41.28
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:33 2013 Page  13


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.618643E+00  -6.357200E-01   1.469332E-01  -2.386346E-01   5.003014E-02   7.024042E-03
 Sigmas   :   1.608167E-02   3.024744E-02   2.810027E-02   2.678156E-02   2.510216E-02   2.383230E-02
 Shift/esd:          -0.06          -0.02          -0.01           0.00           0.02           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.214081E-02   1.448309E-02  -2.893253E-03  -5.580398E-02  -1.407035E-02   1.856794E-02
 Sigmas   :   2.226671E-02   2.142247E-02   1.994043E-02   1.822543E-02   1.379181E-02   9.752088E-03
 Shift/esd:          -0.01          -0.03          -0.06          -0.07          -0.05          -0.01
 Background coef. sum(shift/error)**2 :      0.02

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 734:      13.95 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:33 2013 Page  14


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.51602E+05 0.1401 0.1171 0.4156 0.2691 0.0000 0.0000     0   0.021   0.992
 Powder totals     3830 1.51602E+05 0.1401 0.1171 0.4156 0.2691 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 735 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5160E+05 ( 1.6917E+03)
 Reduced CHI**2 =  39.73     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8926
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1596E-02      2.80

 The value of the determinant is  1.9509*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:  2.598gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.56393                                                                                                       
 Sigmas   :   0.159985                                                                                                       
 Shift/esd:       0.23                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.05

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.778903  8.778903  8.778903    90.000    90.000    90.000     676.582
 Sigmas   :  0.001190  0.001190  0.001190     0.000     0.000     0.000       0.275
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     23.61
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:33 2013 Page  15


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.618034E+00  -6.360853E-01   1.467863E-01  -2.387046E-01   5.030594E-02   7.159468E-03
 Sigmas   :   1.605715E-02   3.019887E-02   2.805481E-02   2.673826E-02   2.506177E-02   2.379378E-02
 Shift/esd:          -0.04          -0.01          -0.01           0.00           0.01           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.197783E-02   1.404788E-02  -3.635311E-03  -5.665903E-02  -1.456576E-02   1.847475E-02
 Sigmas   :   2.223077E-02   2.138840E-02   1.991017E-02   1.819905E-02   1.377071E-02   9.736311E-03
 Shift/esd:          -0.01          -0.02          -0.04          -0.05          -0.04          -0.01
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 735:       7.93 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:33 2013 Page  16


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.51324E+05 0.1400 0.1175 0.4131 0.2695 0.0000 0.0000     0   0.021   0.992
 Powder totals     3830 1.51324E+05 0.1400 0.1175 0.4131 0.2695 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 736 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5132E+05 ( 1.6885E+03)
 Reduced CHI**2 =  39.66     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8917
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1596E-02      2.80

 The value of the determinant is  1.9500*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:  2.597gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.58520                                                                                                       
 Sigmas   :   0.160104                                                                                                       
 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    :  8.780154  8.780154  8.780154    90.000    90.000    90.000     676.872
 Sigmas   :  0.001182  0.001182  0.001182     0.000     0.000     0.000       0.273
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     13.45
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:34 2013 Page  17


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.617655E+00  -6.363432E-01   1.466720E-01  -2.387451E-01   5.048174E-02   7.243842E-03
 Sigmas   :   1.604355E-02   3.017147E-02   2.802909E-02   2.671378E-02   2.503898E-02   2.377200E-02
 Shift/esd:          -0.02          -0.01           0.00           0.00           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.186869E-02   1.376663E-02  -4.118258E-03  -5.722908E-02  -1.491383E-02   1.840053E-02
 Sigmas   :   2.221046E-02   2.136927E-02   1.989348E-02   1.818476E-02   1.375900E-02   9.727375E-03
 Shift/esd:           0.00          -0.01          -0.02          -0.03          -0.03          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.67 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 736:       4.51 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:34 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 1.51165E+05 0.1399 0.1178 0.4113 0.2700 0.0000 0.0000     0   0.021   0.993
 Powder totals     3830 1.51165E+05 0.1399 0.1178 0.4113 0.2700 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 737 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5116E+05 ( 1.6867E+03)
 Reduced CHI**2 =  39.61     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8907
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1597E-02      2.80

 The value of the determinant is  1.9493*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:  2.596gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.59755                                                                                                       
 Sigmas   :   0.160190                                                                                                       
 Shift/esd:       0.08                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.781096  8.781096  8.781096    90.000    90.000    90.000     677.090
 Sigmas   :  0.001178  0.001178  0.001178     0.000     0.000     0.000       0.273
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      7.67
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:35 2013 Page  19


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.617413E+00  -6.365278E-01   1.465837E-01  -2.387694E-01   5.059614E-02   7.297212E-03
 Sigmas   :   1.603597E-02   3.015581E-02   2.801434E-02   2.669973E-02   2.502594E-02   2.375953E-02
 Shift/esd:          -0.02          -0.01           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.179371E-02   1.358051E-02  -4.439654E-03  -5.761712E-02  -1.516178E-02   1.834270E-02
 Sigmas   :   2.219885E-02   2.135842E-02   1.988427E-02   1.817705E-02   1.375249E-02   9.722264E-03
 Shift/esd:           0.00          -0.01          -0.02          -0.02          -0.02          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 737:       2.56 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:35 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 1.51075E+05 0.1399 0.1180 0.4100 0.2702 0.0000 0.0000     0   0.021   0.993
 Powder totals     3830 1.51075E+05 0.1399 0.1180 0.4100 0.2702 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 738 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5107E+05 ( 1.6856E+03)
 Reduced CHI**2 =  39.59     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8901
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1597E-02      2.80

 The value of the determinant is  1.9488*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:  2.595gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.60476                                                                                                       
 Sigmas   :   0.160253                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.781807  8.781807  8.781807    90.000    90.000    90.000     677.254
 Sigmas   :  0.001176  0.001176  0.001176     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.37
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:35 2013 Page  21


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.617257E+00  -6.366607E-01   1.465166E-01  -2.387832E-01   5.067292E-02   7.332491E-03
 Sigmas   :   1.603180E-02   3.014695E-02   2.800592E-02   2.669172E-02   2.501852E-02   2.375242E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.174197E-02   1.345547E-02  -4.657350E-03  -5.788562E-02  -1.534036E-02   1.829810E-02
 Sigmas   :   2.219222E-02   2.135232E-02   1.987927E-02   1.817303E-02   1.374893E-02   9.719367E-03
 Shift/esd:           0.00          -0.01          -0.01          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.66 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 738:       1.46 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:35 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 1.51023E+05 0.1399 0.1182 0.4090 0.2704 0.0000 0.0000     0   0.021   0.993
 Powder totals     3830 1.51023E+05 0.1399 0.1182 0.4090 0.2704 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 739 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5102E+05 ( 1.6850E+03)
 Reduced CHI**2 =  39.58     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8896
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1597E-02      2.80

 The value of the determinant is  1.9483*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:  2.594gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.60905                                                                                                       
 Sigmas   :   0.160300                                                                                                       
 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    :  8.782343  8.782343  8.782343    90.000    90.000    90.000     677.378
 Sigmas   :  0.001176  0.001176  0.001176     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.50
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:36 2013 Page  23


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.617152E+00  -6.367589E-01   1.464646E-01  -2.387922E-01   5.072461E-02   7.355306E-03
 Sigmas   :   1.602960E-02   3.014203E-02   2.800122E-02   2.668725E-02   2.501438E-02   2.374844E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.170464E-02   1.336849E-02  -4.809089E-03  -5.807604E-02  -1.547121E-02   1.826354E-02
 Sigmas   :   2.218851E-02   2.134895E-02   1.987664E-02   1.817103E-02   1.374702E-02   9.717721E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 739:       0.83 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:36 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 1.50993E+05 0.1398 0.1184 0.4083 0.2705 0.0000 0.0000     0   0.021   0.993
 Powder totals     3830 1.50993E+05 0.1398 0.1184 0.4083 0.2705 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 740 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5099E+05 ( 1.6847E+03)
 Reduced CHI**2 =  39.57     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8891
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1597E-02      2.80

 The value of the determinant is  1.9480*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:  2.594gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.61161                                                                                                       
 Sigmas   :   0.160335                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.782747  8.782747  8.782747    90.000    90.000    90.000     677.472
 Sigmas   :  0.001175  0.001175  0.001175     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.43
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:37 2013 Page  25


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.617080E+00  -6.368315E-01   1.464248E-01  -2.387978E-01   5.076049E-02   7.370839E-03
 Sigmas   :   1.602835E-02   3.013908E-02   2.799838E-02   2.668455E-02   2.501192E-02   2.374607E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.167776E-02   1.330738E-02  -4.916182E-03  -5.821248E-02  -1.556764E-02   1.823700E-02
 Sigmas   :   2.218632E-02   2.134700E-02   1.987522E-02   1.817003E-02   1.374596E-02   9.716751E-03
 Shift/esd:           0.00           0.00          -0.01          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 740:       0.48 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:37 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 1.50976E+05 0.1398 0.1185 0.4078 0.2707 0.0000 0.0000     0   0.021   0.993
 Powder totals     3830 1.50976E+05 0.1398 0.1185 0.4078 0.2707 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 741 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5098E+05 ( 1.6845E+03)
 Reduced CHI**2 =  39.56     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8886
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1597E-02      2.80

 The value of the determinant is  1.9477*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:  2.594gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.61318                                                                                                       
 Sigmas   :   0.160361                                                                                                       
 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    :  8.783053  8.783053  8.783053    90.000    90.000    90.000     677.543
 Sigmas   :  0.001175  0.001175  0.001175     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.82
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:00:37 2013 Page  27


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.617031E+00  -6.368850E-01   1.463947E-01  -2.388013E-01   5.078576E-02   7.381498E-03
 Sigmas   :   1.602771E-02   3.013743E-02   2.799679E-02   2.668304E-02   2.501055E-02   2.374474E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.165823E-02   1.326405E-02  -4.992366E-03  -5.831086E-02  -1.563862E-02   1.821698E-02
 Sigmas   :   2.218507E-02   2.134593E-02   1.987452E-02   1.816962E-02   1.374543E-02   9.716203E-03
 Shift/esd:           0.00           0.00           0.00          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 741:       0.27 Time:    0.63 sec

----------------------------------------------
     Archiving SOD_45TNS_ONE.EXP as SOD_45TNS_ONE.O07
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 11:01:17 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_45TNS_ONE.EXP
 The last history record is :
     HSTRY311 EXPGUI 1175 1177 (1 changes) -- 04/30/13 11:01:17                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:17 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:17 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 1.3   0
 O-2     2 O1         24    1    1.0000   0 0.1487   0 0.1388   0 0.4386   0 0.5   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 1.3   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 8.2   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1766   0 0.1766   0 0.1766   0 5.2   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.4   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:17 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 0.0   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.0   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.8   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   
    8.783053   8.783053   8.783053   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   :   1.29631E-02   1   1.29631E-02   2   1.29631E-02   3  -3.15469E-10   0  -3.15469E-10   0  -3.15469E-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   
    4.858281   4.858281   4.858281   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.739502   4.739502  12.941955   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.586682   3.586682   5.168015   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:17 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   :    4.6132       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 11:01:17 2013 Page   6

 Extinction coefficients for phase no.  2:

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:17 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.  : 0.16170E+01   5-0.63688E+00   6 0.14639E+00   7-0.23880E+00   8 0.50786E-01   9 0.73815E-02   A
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.91658E-01   B 0.13264E-01   C-0.49924E-02   D-0.58311E-01   E-0.15639E-01   F 0.18217E-01  10
 Param.  :         13   pn         14   pn
 Coeff.  : 0.00000E+00  11 0.00000E+00  12

 The constraint matrix has     18 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:17 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.50966E+05 0.1398 0.1186 0.4075 0.2708 0.0000 0.0000     0   0.021   0.993
 Powder totals     3830 1.50966E+05 0.1398 0.1186 0.4075 0.2708 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 742 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5097E+05 ( 1.6849E+03)
 Reduced CHI**2 =  39.58     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8881
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1276E-02      2.89

 The value of the determinant is  2.8092*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.593gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.61961                                                                                                       
 Sigmas   :   0.160879                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.783293  8.783293  8.783293    90.000    90.000    90.000     677.598
 Sigmas   :  0.001176  0.001176  0.001176     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.50
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:18 2013 Page   9


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.622974E+00  -6.267000E-01   1.592826E-01  -2.267932E-01   6.612945E-02   2.152102E-02
 Sigmas   :   1.638293E-02   3.092245E-02   2.902472E-02   2.795751E-02   2.661924E-02   2.555720E-02
 Shift/esd:           0.36           0.33           0.44           0.43           0.58           0.55
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.077893E-01   2.722129E-02   1.144492E-02  -4.232353E-02   8.069545E-03   4.051752E-02
 Sigmas   :   2.416583E-02   2.334314E-02   2.213635E-02   2.099560E-02   1.934584E-02   1.800360E-02
 Shift/esd:           0.67           0.60           0.74           0.76           1.23           1.24
 Param.   :          13             14
 Coeff.   :   2.168254E-02   3.751139E-03
 Sigmas   :   1.381578E-02   9.777237E-03
 Shift/esd:           1.57           0.38
 Background coef. sum(shift/error)**2 :      8.84

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 742:       9.01 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:18 2013 Page  10


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.50822E+05 0.1398 0.1198 0.4060 0.2705 0.0000 0.0000     0   0.021   0.994
 Powder totals     3830 1.50822E+05 0.1398 0.1198 0.4060 0.2705 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 743 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5082E+05 ( 1.6832E+03)
 Reduced CHI**2 =  39.54     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.9003
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1276E-02      2.89

 The value of the determinant is  2.8089*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.593gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.62026                                                                                                       
 Sigmas   :   0.160821                                                                                                       
 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    :  8.783473  8.783473  8.783473    90.000    90.000    90.000     677.640
 Sigmas   :  0.001174  0.001174  0.001174     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.28
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:19 2013 Page  11


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.622950E+00  -6.267266E-01   1.592695E-01  -2.267893E-01   6.614930E-02   2.153331E-02
 Sigmas   :   1.637523E-02   3.090770E-02   2.901086E-02   2.794418E-02   2.660661E-02   2.554505E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.077852E-01   2.720465E-02   1.141045E-02  -4.237039E-02   8.039380E-03   4.051817E-02
 Sigmas   :   2.415431E-02   2.333204E-02   2.212594E-02   2.098579E-02   1.933664E-02   1.799502E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :          13             14
 Coeff.   :   2.169432E-02   3.757261E-03
 Sigmas   :   1.380924E-02   9.772602E-03
 Shift/esd:           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 743:       0.09 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:19 2013 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.50819E+05 0.1398 0.1198 0.4058 0.2705 0.0000 0.0000     0   0.021   0.994
 Powder totals     3830 1.50819E+05 0.1398 0.1198 0.4058 0.2705 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 744 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5082E+05 ( 1.6832E+03)
 Reduced CHI**2 =  39.54     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.9002
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1276E-02      2.89

 The value of the determinant is  2.8087*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.593gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.62069                                                                                                       
 Sigmas   :   0.160833                                                                                                       
 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    :  8.783609  8.783609  8.783609    90.000    90.000    90.000     677.671
 Sigmas   :  0.001174  0.001174  0.001174     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.16
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:19 2013 Page  13


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.622933E+00  -6.267461E-01   1.592601E-01  -2.267857E-01   6.616435E-02   2.154268E-02
 Sigmas   :   1.637518E-02   3.090741E-02   2.901055E-02   2.794387E-02   2.660633E-02   2.554477E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.077825E-01   2.719264E-02   1.138517E-02  -4.240502E-02   8.016767E-03   4.051843E-02
 Sigmas   :   2.415401E-02   2.333177E-02   2.212576E-02   2.098565E-02   1.933639E-02   1.799477E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :          13             14
 Coeff.   :   2.170298E-02   3.761606E-03
 Sigmas   :   1.380908E-02   9.772491E-03
 Shift/esd:           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 744:       0.05 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:19 2013 Page  14


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.50817E+05 0.1398 0.1198 0.4057 0.2706 0.0000 0.0000     0   0.021   0.994
 Powder totals     3830 1.50817E+05 0.1398 0.1198 0.4057 0.2706 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 745 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5082E+05 ( 1.6831E+03)
 Reduced CHI**2 =  39.54     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.9001
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1276E-02      2.89

 The value of the determinant is  2.8086*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.593gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.62094                                                                                                       
 Sigmas   :   0.160841                                                                                                       
 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    :  8.783713  8.783713  8.783713    90.000    90.000    90.000     677.695
 Sigmas   :  0.001174  0.001174  0.001174     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.09
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:20 2013 Page  15


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.622921E+00  -6.267601E-01   1.592536E-01  -2.267822E-01   6.617609E-02   2.155021E-02
 Sigmas   :   1.637510E-02   3.090712E-02   2.901027E-02   2.794362E-02   2.660613E-02   2.554456E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.077811E-01   2.718433E-02   1.136705E-02  -4.243042E-02   7.999917E-03   4.051833E-02
 Sigmas   :   2.415381E-02   2.333160E-02   2.212568E-02   2.098561E-02   1.933628E-02   1.799465E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :          13             14
 Coeff.   :   2.170933E-02   3.764761E-03
 Sigmas   :   1.380902E-02   9.772442E-03
 Shift/esd:           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 745:       0.03 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:20 2013 Page  16


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.50815E+05 0.1398 0.1199 0.4055 0.2706 0.0000 0.0000     0   0.021   0.994
 Powder totals     3830 1.50815E+05 0.1398 0.1199 0.4055 0.2706 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 746 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5082E+05 ( 1.6831E+03)
 Reduced CHI**2 =  39.54     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.9000
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1276E-02      2.89

 The value of the determinant is  2.8085*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.593gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.62112                                                                                                       
 Sigmas   :   0.160848                                                                                                       
 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    :  8.783792  8.783792  8.783792    90.000    90.000    90.000     677.713
 Sigmas   :  0.001174  0.001174  0.001174     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.05
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:21 2013 Page  17


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.622913E+00  -6.267704E-01   1.592488E-01  -2.267796E-01   6.618486E-02   2.155579E-02
 Sigmas   :   1.637508E-02   3.090698E-02   2.901012E-02   2.794348E-02   2.660603E-02   2.554445E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.077800E-01   2.717822E-02   1.135364E-02  -4.244934E-02   7.987329E-03   4.051833E-02
 Sigmas   :   2.415369E-02   2.333151E-02   2.212565E-02   2.098561E-02   1.933620E-02   1.799457E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :          13             14
 Coeff.   :   2.171410E-02   3.766992E-03
 Sigmas   :   1.380897E-02   9.772410E-03
 Shift/esd:           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 746:       0.02 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:21 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 1.50815E+05 0.1398 0.1199 0.4054 0.2706 0.0000 0.0000     0   0.021   0.994
 Powder totals     3830 1.50815E+05 0.1398 0.1199 0.4054 0.2706 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 747 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5081E+05 ( 1.6831E+03)
 Reduced CHI**2 =  39.54     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8999
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1276E-02      2.89

 The value of the determinant is  2.8084*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.593gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.62124                                                                                                       
 Sigmas   :   0.160853                                                                                                       
 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    :  8.783851  8.783851  8.783851    90.000    90.000    90.000     677.727
 Sigmas   :  0.001174  0.001174  0.001174     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.03
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:21 2013 Page  19


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.622906E+00  -6.267795E-01   1.592439E-01  -2.267785E-01   6.619059E-02   2.155921E-02
 Sigmas   :   1.637513E-02   3.090701E-02   2.901015E-02   2.794351E-02   2.660606E-02   2.554447E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.077785E-01   2.717290E-02   1.134280E-02  -4.246429E-02   7.977274E-03   4.051798E-02
 Sigmas   :   2.415370E-02   2.333151E-02   2.212567E-02   2.098564E-02   1.933617E-02   1.799453E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :          13             14
 Coeff.   :   2.171753E-02   3.768659E-03
 Sigmas   :   1.380895E-02   9.772396E-03
 Shift/esd:           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 747:       0.01 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:21 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 1.50814E+05 0.1398 0.1199 0.4054 0.2707 0.0000 0.0000     0   0.021   0.994
 Powder totals     3830 1.50814E+05 0.1398 0.1199 0.4054 0.2707 0.0000 0.0000     0   0.021

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 748 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.5081E+05 ( 1.6831E+03)
 Reduced CHI**2 =  39.54     for   16 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1029 R(F**2) =  0.8999
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1276E-02      2.89

 The value of the determinant is  2.8084*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.593gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.002gm/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:  4.035gm/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:  6.155gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.62132                                                                                                       
 Sigmas   :   0.160857                                                                                                       
 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    :  8.783895  8.783895  8.783895    90.000    90.000    90.000     677.738
 Sigmas   :  0.001174  0.001174  0.001174     0.000     0.000     0.000       0.272
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.02
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:01:22 2013 Page  21


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.622901E+00  -6.267858E-01   1.592409E-01  -2.267772E-01   6.619531E-02   2.156216E-02
 Sigmas   :   1.637512E-02   3.090692E-02   2.901005E-02   2.794343E-02   2.660601E-02   2.554442E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.077777E-01   2.716924E-02   1.133499E-02  -4.247531E-02   7.969677E-03   4.051747E-02
 Sigmas   :   2.415363E-02   2.333146E-02   2.212566E-02   2.098564E-02   1.933614E-02   1.799451E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :          13             14
 Coeff.   :   2.171997E-02   3.769795E-03
 Sigmas   :   1.380895E-02   9.772389E-03
 Shift/esd:           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 748:       0.01 Time:    0.66 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_45TNS_ONE.EXP as SOD_45TNS_ONE.O09
----------------------------------------------

