
----------------------------------------------
     Archiving SOD_26TNS_ONE.EXP as SOD_26TNS_ONE.O01
----------------------------------------------

1Sodalite                                                                    Version        Apr 25 13:51:40 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 :
     HSTRY291 EXPGUI 1175 1177 (21 changes) -- 04/25/13 13:51:40                 
 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_26TNS_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  =  8.865522  8.865522  8.865522  angles =    90.000    90.000    90.000
  volume =     696.808
 Lattice parameters for phase 2 are:
  a,b,c  =  4.910755  4.910755  4.910755  angles =    90.000    90.000    90.000
  volume =     118.425
 Lattice parameters for phase 3 are:
  a,b,c  =  4.745970  4.745970 12.958846  angles =    90.000    90.000   120.000
  volume =     252.782
 Lattice parameters for phase 4 are:
  a,b,c  =  3.591061  3.591061  5.177688  angles =    90.000    90.000    90.000
  volume =      66.770
 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  2852
 Number of reflections generated for phase 1 is  1108
 Total number of reflections generated for all phases is  1108
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.16 sec. to locate reflection limits.
 CPU time =   0.02 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  222
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 25 13:51:43 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_26TNS_ONE.EXP
 The last history record is :
     HSTRY292 POWPREF Win32  Apr 25 13:51:40 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     1    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:43 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:43 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 0.1492   0 0.1362   0 0.4410   0 0.3   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 4.9   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1805   0 0.1805   0 0.1805   0 3.3   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.8   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:43 2013 Page   4


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.8   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 5.8   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   
    8.865522   8.865522   8.865522   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.910755   4.910755   4.910755   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.745970   4.745970  12.958846   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.591061   3.591061   5.177688   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:43 2013 Page   5


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

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.1855       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:43 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:43 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.  : 0.16511E+01   2-0.39198E+00   3 0.22719E+00   4-0.25274E+00   5-0.13862E-01   6-0.26748E-01   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.96027E-01   8 0.57712E-01   9 0.71932E-01   A 0.10032E-01   B 0.10309E-01   C 0.12186E-01   D
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:43 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 4.23843E+07 5.5741 5.8008 5.8596 6.3087 0.0000 0.0000     0   0.001   0.983
 Powder totals     3830 4.23843E+07 5.5741 5.8008 5.8596 6.3087 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 652 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2384E+07 ( 4.8505E+05)
 Reduced CHI**2 = 0.1110E+05 for   13 variables                     

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 652:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:44 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 3.95466E+07 5.3842 5.5617 5.6504 6.0299 0.0000 0.0000     0   0.001   0.983
 Powder totals     3830 3.95466E+07 5.3842 5.5617 5.6504 6.0299 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 653 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.9547E+07 ( 4.5258E+05)
 Reduced CHI**2 = 0.1036E+05 for   13 variables                     
 After matrix normalization and Marquardt modification:

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

 The value of the determinant is  3.1020*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.18550                                                                                                       
 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.   :   2.368934E-01  -8.794048E-02   1.126362E-02  -2.293071E-02   1.588334E-02   3.308354E-03
 Sigmas   :   8.697806E-02   1.648737E-01   1.536359E-01   1.456855E-01   1.360661E-01   1.289858E-01
 Shift/esd:         -16.26           1.84          -1.41           1.58           0.22           0.23
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.146673E-02   9.116270E-04   6.946139E-03  -3.049048E-04   2.242882E-03   4.102991E-03
 Sigmas   :   1.198863E-01   1.142522E-01   1.051015E-01   9.583920E-02   7.384092E-02   5.299824E-02
 Shift/esd:          -0.71          -0.50          -0.62          -0.11          -0.11          -0.15
 Background coef. sum(shift/error)**2 :    273.51
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:44 2013 Page  10


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 653:     273.51 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:44 2013 Page  11


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  22431.     0.1282 0.1245 0.3911 0.2644 0.0000 0.0000     0   0.077   0.983
 Powder totals     3830  22431.     0.1282 0.1245 0.3911 0.2644 0.0000 0.0000     0   0.077

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 654 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.2431E+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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.18550                                                                                                       
 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.   :   2.369195E-01  -8.790466E-02   1.129731E-02  -2.290985E-02   1.591148E-02   3.335522E-03
 Sigmas   :   2.071494E-03   3.926677E-03   3.659035E-03   3.469686E-03   3.240587E-03   3.071961E-03
 Shift/esd:           0.01           0.01           0.01           0.01           0.01           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.149889E-02   9.366332E-04   6.968845E-03  -2.897693E-04   2.253278E-03   4.106302E-03
 Sigmas   :   2.855247E-03   2.721062E-03   2.503127E-03   2.282533E-03   1.758616E-03   1.262221E-03
 Shift/esd:           0.01           0.01           0.01           0.01           0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:45 2013 Page  12


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 654:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:45 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  26025.     0.1381 0.1399 0.3823 0.2646 0.0000 0.0000     0   0.081   0.983
 Powder totals     3830  26025.     0.1381 0.1399 0.3823 0.2646 0.0000 0.0000     0   0.081

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 655 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.6025E+04 ( 2.5418E+02)
 Reduced CHI**2 =  6.818     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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.18550                                                                                                       
 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.   :   2.281176E-01  -9.035616E-02   1.556453E-02  -2.279045E-02   1.661345E-02   4.019340E-03
 Sigmas   :   2.231263E-03   4.229533E-03   3.941247E-03   3.737295E-03   3.490526E-03   3.308894E-03
 Shift/esd:          -3.94          -0.58           1.08           0.03           0.20           0.21
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.313227E-02  -7.321307E-05   3.459246E-03  -4.330443E-03   6.809947E-05   2.360828E-03
 Sigmas   :   3.075465E-03   2.930931E-03   2.696187E-03   2.458580E-03   1.894254E-03   1.359573E-03
 Shift/esd:           0.53          -0.34          -1.30          -1.64          -1.15          -1.28
 Background coef. sum(shift/error)**2 :     24.93
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:46 2013 Page  14


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 655:      24.93 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:46 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  27297.     0.1415 0.1354 0.4161 0.2883 0.0000 0.0000     0   0.075   0.983
 Powder totals     3830  27297.     0.1415 0.1354 0.4161 0.2883 0.0000 0.0000     0   0.075

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 656 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.7297E+04 ( 2.6873E+02)
 Reduced CHI**2 =  7.151     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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.18550                                                                                                       
 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.   :   2.289011E-01  -9.187113E-02   1.514724E-02  -2.229903E-02   1.563546E-02   3.530065E-03
 Sigmas   :   2.285136E-03   4.331652E-03   4.036406E-03   3.827529E-03   3.574802E-03   3.388785E-03
 Shift/esd:           0.34          -0.35          -0.10           0.13          -0.27          -0.14
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.301361E-02  -7.308259E-04   2.894691E-03  -4.460338E-03  -9.652794E-04   1.502136E-03
 Sigmas   :   3.149720E-03   3.001696E-03   2.761285E-03   2.517940E-03   1.939989E-03   1.392399E-03
 Shift/esd:          -0.04          -0.22          -0.20          -0.05          -0.53          -0.62
 Background coef. sum(shift/error)**2 :      1.12
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:46 2013 Page  16


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 656:       1.12 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:46 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  38185.     0.1673 0.1516 0.4504 0.2966 0.0000 0.0000     0   0.064   0.983
 Powder totals     3830  38185.     0.1673 0.1516 0.4504 0.2966 0.0000 0.0000     0   0.064

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 657 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8185E+04 ( 3.9335E+02)
 Reduced CHI**2 =  10.00     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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.18550                                                                                                       
 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.   :   2.220806E-01  -9.465587E-02   1.615146E-02  -2.392272E-02   1.530067E-02   4.032430E-03
 Sigmas   :   2.702715E-03   5.123205E-03   4.774007E-03   4.526961E-03   4.228052E-03   4.008042E-03
 Shift/esd:          -2.52          -0.54           0.21          -0.36          -0.08           0.13
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.351839E-02  -2.494597E-03  -1.174754E-03  -9.125703E-03  -3.911731E-03   5.833258E-04
 Sigmas   :   3.725291E-03   3.550218E-03   3.265874E-03   2.978062E-03   2.294497E-03   1.646842E-03
 Shift/esd:           0.14          -0.50          -1.25          -1.57          -1.28          -0.56
 Background coef. sum(shift/error)**2 :     13.09
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:47 2013 Page  18


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 657:      13.09 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:47 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  36937.     0.1646 0.1538 0.4542 0.3157 0.0000 0.0000     0   0.064   0.983
 Powder totals     3830  36937.     0.1646 0.1538 0.4542 0.3157 0.0000 0.0000     0   0.064

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 658 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6937E+04 ( 3.7907E+02)
 Reduced CHI**2 =  9.677     for   13 variables                     
 After matrix normalization and Marquardt modification:

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

 The value of the determinant is  3.1020*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.18550                                                                                                       
 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.   :   2.229135E-01  -9.591059E-02   1.603275E-02  -2.328025E-02   1.466559E-02   3.886913E-03
 Sigmas   :   2.658208E-03   5.038839E-03   4.695391E-03   4.452413E-03   4.158426E-03   3.942039E-03
 Shift/esd:           0.31          -0.25          -0.03           0.14          -0.15          -0.04
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.340803E-02  -2.883953E-03  -1.508764E-03  -9.211442E-03  -4.433221E-03   1.891248E-05
 Sigmas   :   3.663944E-03   3.491754E-03   3.212093E-03   2.929020E-03   2.256713E-03   1.619723E-03
 Shift/esd:          -0.03          -0.11          -0.10          -0.03          -0.23          -0.35
 Background coef. sum(shift/error)**2 :      0.41
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:48 2013 Page  20


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 658:       0.41 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:48 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  47125.     0.1859 0.1670 0.4849 0.3290 0.0000 0.0000     0   0.057   0.983
 Powder totals     3830  47125.     0.1859 0.1670 0.4849 0.3290 0.0000 0.0000     0   0.057

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 659 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.7125E+04 ( 4.9567E+02)
 Reduced CHI**2 =  12.35     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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.18550                                                                                                       
 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.   :   2.175661E-01  -9.838402E-02   1.617006E-02  -2.443518E-02   1.492107E-02   4.771703E-03
 Sigmas   :   3.002497E-03   5.691465E-03   5.303534E-03   5.029086E-03   4.697022E-03   4.452609E-03
 Shift/esd:          -1.78          -0.43           0.03          -0.23           0.05           0.20
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.364403E-02  -4.198539E-03  -4.821624E-03  -1.310544E-02  -6.725142E-03  -1.230314E-04
 Sigmas   :   4.138495E-03   3.944003E-03   3.628121E-03   3.308385E-03   2.549000E-03   1.829508E-03
 Shift/esd:           0.06          -0.33          -0.91          -1.18          -0.90          -0.08
 Background coef. sum(shift/error)**2 :      6.60
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:48 2013 Page  22


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 659:       6.60 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:48 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  43844.     0.1793 0.1703 0.4721 0.3416 0.0000 0.0000     0   0.058   0.983
 Powder totals     3830  43844.     0.1793 0.1703 0.4721 0.3416 0.0000 0.0000     0   0.058

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 660 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.3844E+04 ( 4.5812E+02)
 Reduced CHI**2 =  11.49     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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.18550                                                                                                       
 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.   :   2.182869E-01  -9.938270E-02   1.618451E-02  -2.385318E-02   1.445368E-02   4.662270E-03
 Sigmas   :   2.896074E-03   5.489734E-03   5.115553E-03   4.850832E-03   4.530538E-03   4.294788E-03
 Shift/esd:           0.25          -0.18           0.00           0.12          -0.10          -0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.357652E-02  -4.428651E-03  -5.141973E-03  -1.323551E-02  -7.038872E-03  -4.782298E-04
 Sigmas   :   3.991808E-03   3.804210E-03   3.499524E-03   3.191120E-03   2.458652E-03   1.764662E-03
 Shift/esd:          -0.02          -0.06          -0.09          -0.04          -0.13          -0.20
 Background coef. sum(shift/error)**2 :      0.19
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:49 2013 Page  24


 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 660:       0.19 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:49 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  50869.     0.1931 0.1810 0.4865 0.3544 0.0000 0.0000     0   0.055   0.983
 Powder totals     3830  50869.     0.1931 0.1810 0.4865 0.3544 0.0000 0.0000     0   0.055

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 661 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.0869E+04 ( 5.3852E+02)
 Reduced CHI**2 =  13.33     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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.18550                                                                                                       
 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.   :   2.136660E-01  -1.016309E-01   1.630812E-02  -2.460589E-02   1.465254E-02   5.413093E-03
 Sigmas   :   3.119484E-03   5.913224E-03   5.510178E-03   5.225036E-03   4.880034E-03   4.626098E-03
 Shift/esd:          -1.48          -0.38           0.02          -0.14           0.04           0.16
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.406262E-02  -5.323745E-03  -7.993372E-03  -1.666869E-02  -8.855257E-03  -1.502705E-04
 Sigmas   :   4.299745E-03   4.097675E-03   3.769485E-03   3.437291E-03   2.648318E-03   1.900792E-03
 Shift/esd:           0.11          -0.22          -0.76          -1.00          -0.69           0.17
 Background coef. sum(shift/error)**2 :      4.52
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:51:50 2013 Page  26


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 661:       4.52 Time:    0.67 sec

----------------------------------------------
     Archiving SOD_26TNS_ONE.EXP as SOD_26TNS_ONE.O03
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 10:45:07 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 :
     HSTRY294 EXPGUI 1175 1177 (1 changes) -- 04/30/13 10:45:07                  
 Data for bank  1 read from file PRL73895_73897-0.GSS
 The powder pattern has  3830 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  2 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   20.0000 1000.0000
 Incident spectrum type  0 can be used in the region    1.000 msec to   20.000 msec
 The minimum possible weighted residual for this histogram is   0.0308
 Histogram no.  1 on file SOD_26TNS_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  =  8.865522  8.865522  8.865522  angles =    90.000    90.000    90.000
  volume =     696.808
 Lattice parameters for phase 2 are:
  a,b,c  =  4.910755  4.910755  4.910755  angles =    90.000    90.000    90.000
  volume =     118.425
 Lattice parameters for phase 3 are:
  a,b,c  =  4.745970  4.745970 12.958846  angles =    90.000    90.000   120.000
  volume =     252.782
 Lattice parameters for phase 4 are:
  a,b,c  =  3.591061  3.591061  5.177688  angles =    90.000    90.000    90.000
  volume =      66.770
 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  2852
 Number of reflections generated for phase 1 is  1108
 Total number of reflections generated for all phases is  1108
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.16 sec. to locate reflection limits.
 CPU time =   0.00 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  222
 CPU time =   0.02 sec. to update file 
1Sodalite                                                                    Version        Apr 30 10:45:15 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_26TNS_ONE.EXP
 The last history record is :
     HSTRY295 POWPREF Win32  Apr 30 10:45:07 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:15 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:15 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 0.1492   0 0.1362   0 0.4410   0 0.3   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 4.9   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1805   0 0.1805   0 0.1805   0 3.3   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 1.8   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:15 2013 Page   4


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.8   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 5.8   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   
    8.865522   8.865522   8.865522   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.910755   4.910755   4.910755   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.745970   4.745970  12.958846   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.591061   3.591061   5.177688   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:15 2013 Page   5


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

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.1855       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:15 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:15 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.  : 0.21367E+00   2-0.10163E+00   3 0.16308E-01   4-0.24606E-01   5 0.14652E-01   6 0.54131E-02   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.14063E-01   8-0.53237E-02   9-0.79934E-02   A-0.16669E-01   B-0.88553E-02   C-0.15027E-03   D
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:15 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 2.93273E+06 0.8514 0.8546 0.8516 0.8543 0.0000 0.0000     0   0.000   0.983
 Powder totals     3830 2.93273E+06 0.8514 0.8546 0.8516 0.8543 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 662 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.9327E+06 ( 3.3522E+04)
 Reduced CHI**2 =  768.3     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.9846

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 662:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:16 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 2.93273E+06 0.8514 0.8546 0.8516 0.8543 0.0000 0.0000     0   0.000   0.983
 Powder totals     3830 2.93273E+06 0.8514 0.8546 0.8516 0.8543 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 663 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.9327E+06 ( 3.3522E+04)
 Reduced CHI**2 =  768.3     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.9846
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1412E-02      2.85

 The value of the determinant is  1.1246*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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.56553                                                                                                       
 Sigmas   :    1.02115                                                                                                       
 Shift/esd:       2.33                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      5.43

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.746084E+00  -5.200151E-01   2.026929E-01  -2.502350E-01  -8.224323E-04  -2.765754E-02
 Sigmas   :   1.089463E-01   2.050521E-01   1.897074E-01   1.805010E-01   1.697664E-01   1.611198E-01
 Shift/esd:          14.07          -2.04           0.98          -1.25          -0.09          -0.21
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.026118E-01   4.989125E-02   4.058759E-02  -2.652396E-02   1.289277E-03   1.117731E-02
 Sigmas   :   1.507405E-01   1.450123E-01   1.349538E-01   1.230231E-01   9.213907E-02   6.343634E-02
 Shift/esd:           0.59           0.38           0.36          -0.08           0.11           0.18
 Background coef. sum(shift/error)**2 :    205.26
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:16 2013 Page  10


 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 663:     210.69 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:16 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  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 664 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8224E+04 ( 8.5161E+02)
 Reduced CHI**2 =  20.49     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.8087
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1412E-02      2.85

 The value of the determinant is  1.1246*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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.56558                                                                                                       
 Sigmas   :   0.166772                                                                                                       
 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.   :   1.746168E+00  -5.198445E-01   2.028430E-01  -2.501005E-01  -7.104317E-04  -2.756142E-02
 Sigmas   :   1.779290E-02   3.348873E-02   3.098265E-02   2.947908E-02   2.772593E-02   2.631378E-02
 Shift/esd:           0.00           0.01           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.026882E-01   4.995484E-02   4.063634E-02  -2.648574E-02   1.311483E-03   1.118873E-02
 Sigmas   :   2.461866E-02   2.368314E-02   2.204040E-02   2.009191E-02   1.504798E-02   1.036031E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:17 2013 Page  12


 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 664:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:17 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  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 665 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8224E+04 ( 8.5161E+02)
 Reduced CHI**2 =  20.49     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.8086
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1412E-02      2.85

 The value of the determinant is  1.1246*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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.56558                                                                                                       
 Sigmas   :   0.166772                                                                                                       
 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.   :   1.746168E+00  -5.198444E-01   2.028431E-01  -2.501004E-01  -7.102984E-04  -2.756128E-02
 Sigmas   :   1.779290E-02   3.348873E-02   3.098266E-02   2.947909E-02   2.772593E-02   2.631379E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.026884E-01   4.995504E-02   4.063658E-02  -2.648553E-02   1.311629E-03   1.118879E-02
 Sigmas   :   2.461866E-02   2.368314E-02   2.204040E-02   2.009191E-02   1.504798E-02   1.036031E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:18 2013 Page  14


 CPU times for matrix build     0.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 665:       0.00 Time:    0.70 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:18 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  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 666 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8224E+04 ( 8.5161E+02)
 Reduced CHI**2 =  20.49     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.8086
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1412E-02      2.85

 The value of the determinant is  1.1246*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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.56558                                                                                                       
 Sigmas   :   0.166772                                                                                                       
 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.   :   1.746168E+00  -5.198442E-01   2.028433E-01  -2.501002E-01  -7.101574E-04  -2.756118E-02
 Sigmas   :   1.779291E-02   3.348875E-02   3.098267E-02   2.947910E-02   2.772595E-02   2.631379E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.026884E-01   4.995504E-02   4.063654E-02  -2.648558E-02   1.311609E-03   1.118879E-02
 Sigmas   :   2.461867E-02   2.368315E-02   2.204041E-02   2.009192E-02   1.504799E-02   1.036031E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:18 2013 Page  16


 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 666:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:18 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  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 667 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8224E+04 ( 8.5161E+02)
 Reduced CHI**2 =  20.49     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.8086
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1412E-02      2.85

 The value of the determinant is  1.1246*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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.56558                                                                                                       
 Sigmas   :   0.166772                                                                                                       
 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.   :   1.746168E+00  -5.198442E-01   2.028433E-01  -2.501002E-01  -7.101942E-04  -2.756121E-02
 Sigmas   :   1.779290E-02   3.348874E-02   3.098266E-02   2.947909E-02   2.772594E-02   2.631379E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.026884E-01   4.995501E-02   4.063651E-02  -2.648559E-02   1.311600E-03   1.118879E-02
 Sigmas   :   2.461866E-02   2.368314E-02   2.204040E-02   2.009191E-02   1.504799E-02   1.036031E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:19 2013 Page  18


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 667:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:19 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  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 668 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8224E+04 ( 8.5161E+02)
 Reduced CHI**2 =  20.49     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.8086
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1412E-02      2.85

 The value of the determinant is  1.1246*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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.56558                                                                                                       
 Sigmas   :   0.166772                                                                                                       
 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.   :   1.746168E+00  -5.198442E-01   2.028432E-01  -2.501002E-01  -7.101459E-04  -2.756113E-02
 Sigmas   :   1.779290E-02   3.348873E-02   3.098266E-02   2.947909E-02   2.772593E-02   2.631379E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.026885E-01   4.995516E-02   4.063669E-02  -2.648543E-02   1.311694E-03   1.118882E-02
 Sigmas   :   2.461866E-02   2.368314E-02   2.204040E-02   2.009191E-02   1.504798E-02   1.036031E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:20 2013 Page  20


 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 668:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:20 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  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 669 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8224E+04 ( 8.5161E+02)
 Reduced CHI**2 =  20.49     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.8086
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1412E-02      2.85

 The value of the determinant is  1.1246*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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.56558                                                                                                       
 Sigmas   :   0.166772                                                                                                       
 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.   :   1.746168E+00  -5.198442E-01   2.028432E-01  -2.501002E-01  -7.101814E-04  -2.756117E-02
 Sigmas   :   1.779291E-02   3.348874E-02   3.098267E-02   2.947910E-02   2.772594E-02   2.631379E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.026885E-01   4.995513E-02   4.063667E-02  -2.648544E-02   1.311704E-03   1.118883E-02
 Sigmas   :   2.461867E-02   2.368314E-02   2.204041E-02   2.009191E-02   1.504799E-02   1.036031E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:21 2013 Page  22


 CPU times for matrix build     0.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 669:       0.00 Time:    0.70 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:21 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  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 670 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8224E+04 ( 8.5161E+02)
 Reduced CHI**2 =  20.49     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.8086
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1412E-02      2.85

 The value of the determinant is  1.1246*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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.56558                                                                                                       
 Sigmas   :   0.166772                                                                                                       
 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.   :   1.746168E+00  -5.198442E-01   2.028433E-01  -2.501001E-01  -7.100817E-04  -2.756109E-02
 Sigmas   :   1.779291E-02   3.348875E-02   3.098267E-02   2.947910E-02   2.772594E-02   2.631379E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.026886E-01   4.995518E-02   4.063671E-02  -2.648542E-02   1.311714E-03   1.118883E-02
 Sigmas   :   2.461867E-02   2.368315E-02   2.204041E-02   2.009191E-02   1.504799E-02   1.036031E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:21 2013 Page  24


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 670:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:21 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  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030   0.983
 Powder totals     3830  78224.     0.1390 0.1143 0.4002 0.2579 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 671 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8224E+04 ( 8.5161E+02)
 Reduced CHI**2 =  20.49     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1071 R(F**2) =  0.8086
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1412E-02      2.85

 The value of the determinant is  1.1246*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:  2.522gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.621gm/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:  4.019gm/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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    5.56558                                                                                                       
 Sigmas   :   0.166772                                                                                                       
 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.   :   1.746168E+00  -5.198441E-01   2.028434E-01  -2.501001E-01  -7.101017E-04  -2.756112E-02
 Sigmas   :   1.779291E-02   3.348875E-02   3.098267E-02   2.947910E-02   2.772594E-02   2.631379E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.026885E-01   4.995510E-02   4.063659E-02  -2.648554E-02   1.311631E-03   1.118880E-02
 Sigmas   :   2.461867E-02   2.368315E-02   2.204041E-02   2.009191E-02   1.504799E-02   1.036031E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:45:22 2013 Page  26


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 671:       0.00 Time:    0.67 sec

 Convergence was achieved
