
----------------------------------------------
     Archiving SOD_50TNS_ONE.EXP as SOD_50TNS_ONE.O01
----------------------------------------------

1Sodalite                                                                    Version        Apr 25 14:25:34 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 :
     HSTRY305 EXPGUI 1175 1177 (21 changes) -- 04/25/13 14:25:34                 
 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_50TNS_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  =  8.738942  8.738942  8.738942  angles =    90.000    90.000    90.000
  volume =     667.385
 Lattice parameters for phase 2 are:
  a,b,c  =  4.843222  4.843222  4.843222  angles =    90.000    90.000    90.000
  volume =     113.606
 Lattice parameters for phase 3 are:
  a,b,c  =  4.737217  4.737217 12.938010  angles =    90.000    90.000   120.000
  volume =     251.446
 Lattice parameters for phase 4 are:
  a,b,c  =  3.584841  3.584841  5.166184  angles =    90.000    90.000    90.000
  volume =      66.391
 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  2741
 Number of reflections generated for phase 1 is  1060
 Total number of reflections generated for all phases is  1060
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.16 sec. to locate reflection limits.
 CPU time =   0.02 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  207
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 25 14:25:37 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_50TNS_ONE.EXP
 The last history record is :
     HSTRY306 POWPREF Win32  Apr 25 14:25:34 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     1    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:37 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:37 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 0.1447   0 0.1406   0 0.4371   0 1.0   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   011.6   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1662   0 0.1662   0 0.1662   0 8.3   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 1.4   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:37 2013 Page   4


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.9   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.0   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   
    8.738942   8.738942   8.738942   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.843222   4.843222   4.843222   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.737217   4.737217  12.938010   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.584841   3.584841   5.166184   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:37 2013 Page   5


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

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.9637       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:37 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:37 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.  : 0.14893E+01   2-0.53871E+00   3 0.15937E+00   4-0.23917E+00   5 0.47031E-01   6 0.12051E-01   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.85655E-01   8 0.17284E-01   9 0.26151E-01   A-0.23734E-01   B-0.84664E-02   C 0.19280E-01   D
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:37 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 3.65391E+07 5.1754 5.0944 5.3797 5.3796 0.0000 0.0000     0   0.001   0.990
 Powder totals     3830 3.65391E+07 5.1754 5.0944 5.3797 5.3796 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 722 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6539E+07 ( 4.1815E+05)
 Reduced CHI**2 =  9573.     for   13 variables                     

 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 722:       0.00 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:38 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 3.53318E+07 5.0892 4.9687 5.2977 5.2542 0.0000 0.0000     0   0.001   0.990
 Powder totals     3830 3.53318E+07 5.0892 4.9687 5.2977 5.2542 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 723 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5332E+07 ( 4.0434E+05)
 Reduced CHI**2 =  9256.     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  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.96370                                                                                                       
 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.   :   2.368500E-01  -8.803120E-02   1.117733E-02  -2.301174E-02   1.581293E-02   3.249940E-03
 Sigmas   :   8.221290E-02   1.558411E-01   1.452190E-01   1.377043E-01   1.286119E-01   1.219194E-01
 Shift/esd:         -15.23           2.89          -1.02           1.57          -0.24          -0.07
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.142070E-02   8.752141E-04   6.918501E-03  -3.245883E-04   2.231391E-03   4.097343E-03
 Sigmas   :   1.133184E-01   1.079929E-01   9.934349E-02   9.058852E-02   6.979533E-02   5.009451E-02
 Shift/esd:          -0.66          -0.15          -0.19           0.26           0.15          -0.30
 Background coef. sum(shift/error)**2 :    244.70
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:38 2013 Page  10


 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 723:     244.70 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:38 2013 Page  11


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  22432.     0.1282 0.1245 0.3910 0.2644 0.0000 0.0000     0   0.077   0.990
 Powder totals     3830  22432.     0.1282 0.1245 0.3910 0.2644 0.0000 0.0000     0   0.077

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 724 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.2432E+04 ( 2.1305E+02)
 Reduced CHI**2 =  5.877     for   13 variables                     
 After matrix normalization and Marquardt modification:

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

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

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.96370                                                                                                       
 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.   :   2.369224E-01  -8.790286E-02   1.129930E-02  -2.290823E-02   1.591271E-02   3.336251E-03
 Sigmas   :   2.071508E-03   3.926709E-03   3.659066E-03   3.469719E-03   3.240617E-03   3.071988E-03
 Shift/esd:           0.03           0.03           0.03           0.03           0.03           0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.149928E-02   9.367758E-04   6.968900E-03  -2.897577E-04   2.253370E-03   4.106241E-03
 Sigmas   :   2.855270E-03   2.721084E-03   2.503145E-03   2.282547E-03   1.758624E-03   1.262225E-03
 Shift/esd:           0.03           0.02           0.02           0.02           0.01           0.01
 Background coef. sum(shift/error)**2 :      0.01
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:39 2013 Page  12


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 724:       0.01 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:39 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  22244.     0.1277 0.1272 0.3003 0.2227 0.0000 0.0000     0   0.096   0.990
 Powder totals     3830  22244.     0.1277 0.1272 0.3003 0.2227 0.0000 0.0000     0   0.096

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 725 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.2244E+04 ( 2.1090E+02)
 Reduced CHI**2 =  5.828     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  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.96370                                                                                                       
 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.   :   2.276649E-01  -9.124202E-02   1.390846E-02  -2.382542E-02   1.819967E-02   6.868231E-03
 Sigmas   :   2.062823E-03   3.910245E-03   3.643724E-03   3.455171E-03   3.227030E-03   3.059109E-03
 Shift/esd:          -4.49          -0.85           0.72          -0.27           0.71           1.15
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.191687E-02  -4.540627E-03   2.236739E-04  -4.838644E-03  -1.928238E-04   2.828126E-03
 Sigmas   :   2.843299E-03   2.709675E-03   2.492650E-03   2.272977E-03   1.751251E-03   1.256933E-03
 Shift/esd:           0.15          -2.02          -2.71          -2.00          -1.40          -1.02
 Background coef. sum(shift/error)**2 :     41.71
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:39 2013 Page  14


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 725:      41.71 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:39 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  22532.     0.1285 0.1215 0.3392 0.2536 0.0000 0.0000     0   0.091   0.990
 Powder totals     3830  22532.     0.1285 0.1215 0.3392 0.2536 0.0000 0.0000     0   0.091

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 726 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.2532E+04 ( 2.1420E+02)
 Reduced CHI**2 =  5.903     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  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.96370                                                                                                       
 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.   :   2.286918E-01  -9.290435E-02   1.332914E-02  -2.252498E-02   1.727380E-02   5.632339E-03
 Sigmas   :   2.076161E-03   3.935529E-03   3.667285E-03   3.477513E-03   3.247896E-03   3.078889E-03
 Shift/esd:           0.49          -0.42          -0.16           0.37          -0.29          -0.40
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.241167E-02  -4.366225E-03  -8.401116E-04  -5.258068E-03  -4.705365E-04   2.390022E-03
 Sigmas   :   2.861684E-03   2.727196E-03   2.508768E-03   2.287674E-03   1.762574E-03   1.265060E-03
 Shift/esd:           0.17           0.06          -0.42          -0.18          -0.16          -0.35
 Background coef. sum(shift/error)**2 :      1.22
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:40 2013 Page  16


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 726:       1.22 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:40 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  31421.     0.1518 0.1360 0.3609 0.2616 0.0000 0.0000     0   0.078   0.990
 Powder totals     3830  31421.     0.1518 0.1360 0.3609 0.2616 0.0000 0.0000     0   0.078

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 727 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1421E+04 ( 3.1594E+02)
 Reduced CHI**2 =  8.232     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  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.96370                                                                                                       
 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.   :   2.220225E-01  -9.572192E-02   1.378126E-02  -2.391809E-02   1.946122E-02   8.469573E-03
 Sigmas   :   2.451712E-03   4.647417E-03   4.330651E-03   4.106551E-03   3.835399E-03   3.635821E-03
 Shift/esd:          -2.72          -0.61           0.10          -0.34           0.57           0.78
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.207668E-02  -8.049410E-03  -5.633715E-03  -9.297743E-03  -2.744508E-03   2.073714E-03
 Sigmas   :   3.379327E-03   3.220511E-03   2.962573E-03   2.701486E-03   2.081402E-03   1.493894E-03
 Shift/esd:          -0.10          -1.14          -1.62          -1.50          -1.09          -0.21
 Background coef. sum(shift/error)**2 :     16.24
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:41 2013 Page  18


 CPU times for matrix build     0.63 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 727:      16.24 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:41 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  29982.     0.1483 0.1389 0.3758 0.2930 0.0000 0.0000     0   0.078   0.990
 Powder totals     3830  29982.     0.1483 0.1389 0.3758 0.2930 0.0000 0.0000     0   0.078

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 728 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.9982E+04 ( 2.9946E+02)
 Reduced CHI**2 =  7.855     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  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.96370                                                                                                       
 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.   :   2.230234E-01  -9.703117E-02   1.372599E-02  -2.266922E-02   1.862999E-02   7.919482E-03
 Sigmas   :   2.394894E-03   4.539712E-03   4.230287E-03   4.011381E-03   3.746514E-03   3.551560E-03
 Shift/esd:           0.42          -0.29          -0.01           0.31          -0.22          -0.15
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.275130E-02  -8.131438E-03  -6.415522E-03  -9.158120E-03  -2.511698E-03   1.825914E-03
 Sigmas   :   3.301010E-03   3.145876E-03   2.893914E-03   2.638879E-03   2.033165E-03   1.459273E-03
 Shift/esd:           0.20          -0.03          -0.27           0.05           0.11          -0.17
 Background coef. sum(shift/error)**2 :      0.59
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:41 2013 Page  20


 CPU times for matrix build     0.59 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 728:       0.59 Time:    0.59 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:41 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  38482.     0.1680 0.1508 0.4039 0.3077 0.0000 0.0000     0   0.069   0.990
 Powder totals     3830  38482.     0.1680 0.1508 0.4039 0.3077 0.0000 0.0000     0   0.069

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 729 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8482E+04 ( 3.9675E+02)
 Reduced CHI**2 =  10.08     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  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.96370                                                                                                       
 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.   :   2.180205E-01  -9.895385E-02   1.377230E-02  -2.365433E-02   2.064717E-02   1.067724E-02
 Sigmas   :   2.713218E-03   5.143121E-03   4.792568E-03   4.544565E-03   4.244492E-03   4.023626E-03
 Shift/esd:          -1.84          -0.37           0.01          -0.22           0.48           0.69
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.292871E-02  -1.022667E-02  -9.795981E-03  -1.195995E-02  -3.693518E-03   2.324953E-03
 Sigmas   :   3.739773E-03   3.564019E-03   3.278567E-03   2.989633E-03   2.303409E-03   1.653236E-03
 Shift/esd:           0.05          -0.59          -1.03          -0.94          -0.51           0.30
 Background coef. sum(shift/error)**2 :      6.93
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:42 2013 Page  22


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 729:       6.93 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:42 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  37357.     0.1655 0.1553 0.4219 0.3335 0.0000 0.0000     0   0.068   0.990
 Powder totals     3830  37357.     0.1655 0.1553 0.4219 0.3335 0.0000 0.0000     0   0.068

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 730 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7357E+04 ( 3.8387E+02)
 Reduced CHI**2 =  9.787     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  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.96370                                                                                                       
 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.   :   2.189171E-01  -9.994959E-02   1.390236E-02  -2.261625E-02   2.004555E-02   1.043025E-02
 Sigmas   :   2.673274E-03   5.067405E-03   4.722013E-03   4.477661E-03   4.182005E-03   3.964391E-03
 Shift/esd:           0.34          -0.20           0.03           0.23          -0.14          -0.06
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.360280E-02  -1.024106E-02  -1.036563E-02  -1.172110E-02  -3.212384E-03   2.390325E-03
 Sigmas   :   3.684717E-03   3.511550E-03   3.230301E-03   2.945620E-03   2.269499E-03   1.628897E-03
 Shift/esd:           0.18           0.00          -0.18           0.08           0.21           0.04
 Background coef. sum(shift/error)**2 :      0.35
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:43 2013 Page  24


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 730:       0.35 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:43 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  44975.     0.1816 0.1652 0.4568 0.3500 0.0000 0.0000     0   0.063   0.990
 Powder totals     3830  44975.     0.1816 0.1652 0.4568 0.3500 0.0000 0.0000     0   0.063

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 731 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4975E+04 ( 4.7106E+02)
 Reduced CHI**2 =  11.78     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  3.1019*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.96370                                                                                                       
 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.   :   2.149404E-01  -1.012674E-01   1.390988E-02  -2.333476E-02   2.182799E-02   1.308497E-02
 Sigmas   :   2.933194E-03   5.560104E-03   5.181129E-03   4.913019E-03   4.588617E-03   4.349845E-03
 Shift/esd:          -1.36          -0.24           0.00          -0.15           0.39           0.61
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.437656E-02  -1.130774E-02  -1.260031E-02  -1.341978E-02  -3.605928E-03   3.289249E-03
 Sigmas   :   4.042978E-03   3.852974E-03   3.544380E-03   3.232019E-03   2.490160E-03   1.787273E-03
 Shift/esd:           0.19          -0.28          -0.63          -0.53          -0.16           0.50
 Background coef. sum(shift/error)**2 :      3.50
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:25:43 2013 Page  26


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 731:       3.50 Time:    0.61 sec

----------------------------------------------
     Archiving SOD_50TNS_ONE.EXP as SOD_50TNS_ONE.O03
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 11:02:57 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 :
     HSTRY308 EXPGUI 1175 1177 (1 changes) -- 04/30/13 11:02:57                  
 Data for bank  1 read from file PRL73920_73922-0.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   0.0318
 Histogram no.  1 on file SOD_50TNS_ONE.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.02 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  8.738942  8.738942  8.738942  angles =    90.000    90.000    90.000
  volume =     667.385
 Lattice parameters for phase 2 are:
  a,b,c  =  4.843222  4.843222  4.843222  angles =    90.000    90.000    90.000
  volume =     113.606
 Lattice parameters for phase 3 are:
  a,b,c  =  4.737217  4.737217 12.938010  angles =    90.000    90.000   120.000
  volume =     251.446
 Lattice parameters for phase 4 are:
  a,b,c  =  3.584841  3.584841  5.166184  angles =    90.000    90.000    90.000
  volume =      66.391
 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  2741
 Number of reflections generated for phase 1 is  1060
 Total number of reflections generated for all phases is  1060
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.14 sec. to locate reflection limits.
 CPU time =   0.02 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  207
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 30 11:03:00 2013 Page   1


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

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

 The experiment file is: SOD_50TNS_ONE.EXP
 The last history record is :
     HSTRY309 POWPREF Win32  Apr 30 11:02:57 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:00 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:00 2013 Page   3


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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   0 1.3   0
 O-2     2 O1         24    1    1.0000   0 0.1447   0 0.1406   0 0.4371   0 1.0   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   011.6   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1662   0 0.1662   0 0.1662   0 8.3   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 1.4   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:00 2013 Page   4


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.9   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.0   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   
    8.738942   8.738942   8.738942   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.843222   4.843222   4.843222   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.737217   4.737217  12.938010   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.584841   3.584841   5.166184   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:00 2013 Page   5


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

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.9637       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:00 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:00 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.  : 0.21494E+00   2-0.10127E+00   3 0.13910E-01   4-0.23335E-01   5 0.21828E-01   6 0.13085E-01   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.14377E-01   8-0.11308E-01   9-0.12600E-01   A-0.13420E-01   B-0.36059E-02   C 0.32892E-02   D
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:00 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 2.76952E+06 0.8551 0.8547 0.8558 0.8549 0.0000 0.0000     0   0.000   0.990
 Powder totals     3830 2.76952E+06 0.8551 0.8547 0.8558 0.8549 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 732 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.7695E+06 ( 3.1654E+04)
 Reduced CHI**2 =  725.6     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9945

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 732:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:00 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 2.76952E+06 0.8551 0.8547 0.8558 0.8549 0.0000 0.0000     0   0.000   0.990
 Powder totals     3830 2.76952E+06 0.8551 0.8547 0.8558 0.8549 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 733 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.7695E+06 ( 3.1654E+04)
 Reduced CHI**2 =  725.6     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9945
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1698E-02      2.77

 The value of the determinant is  2.4156*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:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.27060                                                                                                       
 Sigmas   :   0.971292                                                                                                       
 Shift/esd:       1.35                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.81

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.596780E+00  -6.632249E-01   1.406246E-01  -2.316164E-01   5.612769E-02   5.457292E-03
 Sigmas   :   9.396381E-02   1.767223E-01   1.642554E-01   1.565133E-01   1.465977E-01   1.392886E-01
 Shift/esd:          14.71          -3.18           0.77          -1.33           0.23          -0.05
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.873309E-02   1.384166E-02   5.438917E-03  -4.653210E-02  -9.221986E-03   2.104789E-02
 Sigmas   :   1.302533E-01   1.254817E-01   1.168133E-01   1.066931E-01   8.109455E-02   5.795035E-02
 Shift/esd:           0.57           0.20           0.15          -0.31          -0.07           0.31
 Background coef. sum(shift/error)**2 :    229.39
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:01 2013 Page  10


 CPU times for matrix build     0.64 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 733:     231.20 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:01 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  79773.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028   0.990
 Powder totals     3830  79773.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 734 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9773E+04 ( 8.6934E+02)
 Reduced CHI**2 =  20.90     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9304
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1698E-02      2.77

 The value of the determinant is  2.4156*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:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.27066                                                                                                       
 Sigmas   :   0.164845                                                                                                       
 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.   :   1.596704E+00  -6.633657E-01   1.404960E-01  -2.317307E-01   5.602096E-02   5.367445E-03
 Sigmas   :   1.594730E-02   2.999287E-02   2.787701E-02   2.656303E-02   2.488019E-02   2.363972E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.865821E-02   1.378301E-02   5.391980E-03  -4.656713E-02  -9.243504E-03   2.103844E-02
 Sigmas   :   2.210626E-02   2.129645E-02   1.982526E-02   1.810769E-02   1.376317E-02   9.835192E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:02 2013 Page  12


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 734:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:02 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  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028   0.990
 Powder totals     3830  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 735 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9774E+04 ( 8.6934E+02)
 Reduced CHI**2 =  20.90     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9304
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1698E-02      2.77

 The value of the determinant is  2.4156*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:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.27066                                                                                                       
 Sigmas   :   0.164845                                                                                                       
 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.   :   1.596704E+00  -6.633657E-01   1.404961E-01  -2.317306E-01   5.602105E-02   5.367523E-03
 Sigmas   :   1.594732E-02   2.999290E-02   2.787704E-02   2.656306E-02   2.488022E-02   2.363975E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.865824E-02   1.378303E-02   5.391980E-03  -4.656712E-02  -9.243517E-03   2.103845E-02
 Sigmas   :   2.210629E-02   2.129648E-02   1.982528E-02   1.810771E-02   1.376318E-02   9.835203E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:02 2013 Page  14


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 735:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:02 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  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028   0.990
 Powder totals     3830  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 736 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9774E+04 ( 8.6934E+02)
 Reduced CHI**2 =  20.90     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9304
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1698E-02      2.77

 The value of the determinant is  2.4156*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:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.27066                                                                                                       
 Sigmas   :   0.164845                                                                                                       
 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.   :   1.596704E+00  -6.633656E-01   1.404961E-01  -2.317306E-01   5.602106E-02   5.367540E-03
 Sigmas   :   1.594733E-02   2.999292E-02   2.787706E-02   2.656307E-02   2.488023E-02   2.363975E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.865827E-02   1.378308E-02   5.392051E-03  -4.656705E-02  -9.243466E-03   2.103847E-02
 Sigmas   :   2.210629E-02   2.129648E-02   1.982529E-02   1.810771E-02   1.376319E-02   9.835203E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:03 2013 Page  16


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 736:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:03 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  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028   0.990
 Powder totals     3830  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 737 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9774E+04 ( 8.6934E+02)
 Reduced CHI**2 =  20.90     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9304
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1698E-02      2.77

 The value of the determinant is  2.4156*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:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.27066                                                                                                       
 Sigmas   :   0.164845                                                                                                       
 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.   :   1.596704E+00  -6.633658E-01   1.404960E-01  -2.317307E-01   5.602099E-02   5.367482E-03
 Sigmas   :   1.594733E-02   2.999292E-02   2.787706E-02   2.656308E-02   2.488024E-02   2.363976E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.865822E-02   1.378300E-02   5.391967E-03  -4.656713E-02  -9.243504E-03   2.103845E-02
 Sigmas   :   2.210630E-02   2.129648E-02   1.982529E-02   1.810771E-02   1.376319E-02   9.835204E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:04 2013 Page  18


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 737:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:04 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  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028   0.990
 Powder totals     3830  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 738 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9774E+04 ( 8.6934E+02)
 Reduced CHI**2 =  20.90     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9304
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1698E-02      2.77

 The value of the determinant is  2.4156*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:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.27066                                                                                                       
 Sigmas   :   0.164845                                                                                                       
 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.   :   1.596704E+00  -6.633658E-01   1.404959E-01  -2.317308E-01   5.602093E-02   5.367423E-03
 Sigmas   :   1.594733E-02   2.999292E-02   2.787706E-02   2.656307E-02   2.488023E-02   2.363976E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.865816E-02   1.378297E-02   5.391940E-03  -4.656715E-02  -9.243535E-03   2.103843E-02
 Sigmas   :   2.210629E-02   2.129648E-02   1.982529E-02   1.810771E-02   1.376319E-02   9.835203E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:04 2013 Page  20


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 738:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:04 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  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028   0.990
 Powder totals     3830  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 739 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9774E+04 ( 8.6934E+02)
 Reduced CHI**2 =  20.90     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9304
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1698E-02      2.77

 The value of the determinant is  2.4156*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:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.27066                                                                                                       
 Sigmas   :   0.164845                                                                                                       
 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.   :   1.596704E+00  -6.633658E-01   1.404960E-01  -2.317307E-01   5.602099E-02   5.367489E-03
 Sigmas   :   1.594733E-02   2.999292E-02   2.787706E-02   2.656308E-02   2.488024E-02   2.363976E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.865823E-02   1.378303E-02   5.391998E-03  -4.656710E-02  -9.243492E-03   2.103845E-02
 Sigmas   :   2.210630E-02   2.129648E-02   1.982529E-02   1.810771E-02   1.376319E-02   9.835204E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:05 2013 Page  22


 CPU times for matrix build     0.64 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 739:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:05 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  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028   0.990
 Powder totals     3830  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 740 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9774E+04 ( 8.6934E+02)
 Reduced CHI**2 =  20.90     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9304
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1698E-02      2.77

 The value of the determinant is  2.4156*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:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.27066                                                                                                       
 Sigmas   :   0.164845                                                                                                       
 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.   :   1.596704E+00  -6.633658E-01   1.404960E-01  -2.317307E-01   5.602097E-02   5.367460E-03
 Sigmas   :   1.594733E-02   2.999292E-02   2.787706E-02   2.656308E-02   2.488024E-02   2.363976E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.865821E-02   1.378301E-02   5.391982E-03  -4.656712E-02  -9.243504E-03   2.103844E-02
 Sigmas   :   2.210630E-02   2.129648E-02   1.982529E-02   1.810771E-02   1.376319E-02   9.835204E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:06 2013 Page  24


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 740:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:06 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  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028   0.990
 Powder totals     3830  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 741 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9774E+04 ( 8.6934E+02)
 Reduced CHI**2 =  20.90     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9304
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1698E-02      2.77

 The value of the determinant is  2.4156*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:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.27066                                                                                                       
 Sigmas   :   0.164845                                                                                                       
 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.   :   1.596704E+00  -6.633657E-01   1.404960E-01  -2.317307E-01   5.602099E-02   5.367488E-03
 Sigmas   :   1.594733E-02   2.999292E-02   2.787706E-02   2.656308E-02   2.488024E-02   2.363976E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.865822E-02   1.378302E-02   5.391978E-03  -4.656712E-02  -9.243513E-03   2.103845E-02
 Sigmas   :   2.210630E-02   2.129648E-02   1.982529E-02   1.810771E-02   1.376319E-02   9.835204E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:06 2013 Page  26


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 741:       0.00 Time:    0.64 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_50TNS_ONE.EXP as SOD_50TNS_ONE.O05
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 11:03:37 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_50TNS_ONE.EXP
 The last history record is :
     HSTRY311 EXPGUI 1175 1177 (1 changes) -- 04/30/13 11:03:37                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:37 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:37 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 0.1447   0 0.1406   0 0.4371   0 1.0   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   011.6   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1662   0 0.1662   0 0.1662   0 8.3   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 1.4   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:37 2013 Page   4


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.9   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.0   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   
    8.738942   8.738942   8.738942   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.30943E-02   1   1.30943E-02   2   1.30943E-02   3  -3.18662E-10   0  -3.18662E-10   0  -3.18662E-10   0
 Constr. :          1.000  1          1.000  1          1.000  1          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.843222   4.843222   4.843222   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.737217   4.737217  12.938010   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.584841   3.584841   5.166184   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:37 2013 Page   5


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

 Phase/element fractions for phase no.  2

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

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.2707       4
 Dmp/Cnst:    0     1.000  2

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:37 2013 Page   6

 Extinction coefficients for phase no.  2:

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:37 2013 Page   7


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

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

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

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.15967E+01   5-0.66337E+00   6 0.14050E+00   7-0.23173E+00   8 0.56021E-01   9 0.53675E-02   A
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.88658E-01   B 0.13783E-01   C 0.53920E-02   D-0.46567E-01   E-0.92435E-02   F 0.21038E-01  10

 The constraint matrix has     16 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:37 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  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028   0.990
 Powder totals     3830  79774.     0.1451 0.1194 0.4568 0.2677 0.0000 0.0000     0   0.028

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 742 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9774E+04 ( 8.6946E+02)
 Reduced CHI**2 =  20.91     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9304
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1695E-02      2.77

 The value of the determinant is  2.4015*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:  2.633gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.33136                                                                                                       
 Sigmas   :   0.165225                                                                                                       
 Shift/esd:       0.37                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.13

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.743734  8.743734  8.743734    90.000    90.000    90.000     668.484
 Sigmas   :  0.001718  0.001718  0.001718     0.000     0.000     0.000       0.394
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     93.50
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:38 2013 Page   9


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.596080E+00  -6.640286E-01   1.398117E-01  -2.319343E-01   5.653134E-02   5.381959E-03
 Sigmas   :   1.594980E-02   2.999706E-02   2.788095E-02   2.656657E-02   2.488365E-02   2.364284E-02
 Shift/esd:          -0.04          -0.02          -0.02          -0.01           0.02           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.825405E-02   1.351237E-02   4.458214E-03  -4.835344E-02  -1.078364E-02   2.069249E-02
 Sigmas   :   2.210930E-02   2.129932E-02   1.982859E-02   1.811292E-02   1.376776E-02   9.836689E-03
 Shift/esd:          -0.02          -0.01          -0.05          -0.10          -0.11          -0.04
 Background coef. sum(shift/error)**2 :      0.03

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 742:      31.33 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:38 2013 Page  10


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  79177.     0.1446 0.1193 0.4528 0.2669 0.0000 0.0000     0   0.028   0.992
 Powder totals     3830  79177.     0.1446 0.1193 0.4528 0.2669 0.0000 0.0000     0   0.028

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 743 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.9177E+04 ( 8.6264E+02)
 Reduced CHI**2 =  20.75     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9370
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1695E-02      2.77

 The value of the determinant is  2.3994*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:  2.628gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.45633                                                                                                       
 Sigmas   :   0.165811                                                                                                       
 Shift/esd:       0.75                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.57

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.747548  8.747548  8.747548    90.000    90.000    90.000     669.359
 Sigmas   :  0.001695  0.001695  0.001695     0.000     0.000     0.000       0.389
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     60.87
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:38 2013 Page  11


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.594495E+00  -6.648730E-01   1.397786E-01  -2.321327E-01   5.722728E-02   5.705528E-03
 Sigmas   :   1.589223E-02   2.988535E-02   2.777642E-02   2.646718E-02   2.479094E-02   2.355438E-02
 Shift/esd:          -0.10          -0.03           0.00          -0.01           0.03           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.775338E-02   1.227655E-02   2.465386E-03  -5.040388E-02  -1.177324E-02   2.065232E-02
 Sigmas   :   2.202682E-02   2.122039E-02   1.975764E-02   1.805057E-02   1.371820E-02   9.799757E-03
 Shift/esd:          -0.02          -0.06          -0.10          -0.11          -0.07           0.00
 Background coef. sum(shift/error)**2 :      0.04

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 743:      20.90 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:38 2013 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  78779.     0.1442 0.1197 0.4493 0.2677 0.0000 0.0000     0   0.028   0.993
 Powder totals     3830  78779.     0.1442 0.1197 0.4493 0.2677 0.0000 0.0000     0   0.028

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 744 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8779E+04 ( 8.5808E+02)
 Reduced CHI**2 =  20.64     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9421
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1695E-02      2.77

 The value of the determinant is  2.3973*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:  2.625gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.53671                                                                                                       
 Sigmas   :   0.166187                                                                                                       
 Shift/esd:       0.48                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.23

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.750498  8.750498  8.750498    90.000    90.000    90.000     670.036
 Sigmas   :  0.001639  0.001639  0.001639     0.000     0.000     0.000       0.377
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     38.90
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:39 2013 Page  13


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.593411E+00  -6.655254E-01   1.396843E-01  -2.322562E-01   5.772143E-02   5.926224E-03
 Sigmas   :   1.585421E-02   2.981077E-02   2.770638E-02   2.640061E-02   2.472893E-02   2.349514E-02
 Shift/esd:          -0.07          -0.02           0.00           0.00           0.02           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.738092E-02   1.139667E-02   1.044289E-03  -5.190527E-02  -1.255674E-02   2.058671E-02
 Sigmas   :   2.197166E-02   2.116797E-02   1.971123E-02   1.801015E-02   1.368552E-02   9.775014E-03
 Shift/esd:          -0.02          -0.04          -0.07          -0.08          -0.06          -0.01
 Background coef. sum(shift/error)**2 :      0.02

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 744:      13.22 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:39 2013 Page  14


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  78530.     0.1440 0.1200 0.4466 0.2683 0.0000 0.0000     0   0.029   0.994
 Powder totals     3830  78530.     0.1440 0.1200 0.4466 0.2683 0.0000 0.0000     0   0.029

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 745 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8530E+04 ( 8.5523E+02)
 Reduced CHI**2 =  20.58     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9368
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1695E-02      2.77

 The value of the determinant is  2.3954*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:  2.622gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.58686                                                                                                       
 Sigmas   :   0.166435                                                                                                       
 Shift/esd:       0.30                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.09

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.752816  8.752816  8.752816    90.000    90.000    90.000     670.569
 Sigmas   :  0.001606  0.001606  0.001606     0.000     0.000     0.000       0.369
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     25.02
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:40 2013 Page  15


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.592687E+00  -6.660144E-01   1.395716E-01  -2.323299E-01   5.806535E-02   6.074015E-03
 Sigmas   :   1.583075E-02   2.976409E-02   2.766236E-02   2.635881E-02   2.469007E-02   2.345797E-02
 Shift/esd:          -0.05          -0.02           0.00           0.00           0.01           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.711103E-02   1.078362E-02   5.315884E-05  -5.297855E-02  -1.315514E-02   2.051588E-02
 Sigmas   :   2.193709E-02   2.113541E-02   1.968299E-02   1.798590E-02   1.366542E-02   9.759462E-03
 Shift/esd:          -0.01          -0.03          -0.05          -0.06          -0.04          -0.01
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 745:       8.44 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:40 2013 Page  16


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  78371.     0.1438 0.1204 0.4445 0.2689 0.0000 0.0000     0   0.029   0.995
 Powder totals     3830  78371.     0.1438 0.1204 0.4445 0.2689 0.0000 0.0000     0   0.029

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 746 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8371E+04 ( 8.5341E+02)
 Reduced CHI**2 =  20.54     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9322
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1695E-02      2.77

 The value of the determinant is  2.3937*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:  2.620gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.61883                                                                                                       
 Sigmas   :   0.166606                                                                                                       
 Shift/esd:       0.19                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.04

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.754662  8.754662  8.754662    90.000    90.000    90.000     670.993
 Sigmas   :  0.001587  0.001587  0.001587     0.000     0.000     0.000       0.365
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     16.22
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:40 2013 Page  17


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.592188E+00  -6.663885E-01   1.394590E-01  -2.323746E-01   5.831068E-02   6.175272E-03
 Sigmas   :   1.581614E-02   2.973447E-02   2.763427E-02   2.633216E-02   2.466535E-02   2.343428E-02
 Shift/esd:          -0.03          -0.01           0.00           0.00           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.691016E-02   1.034361E-02  -6.583889E-04  -5.376608E-02  -1.361919E-02   2.044818E-02
 Sigmas   :   2.191510E-02   2.111493E-02   1.966570E-02   1.797133E-02   1.365293E-02   9.749542E-03
 Shift/esd:          -0.01          -0.02          -0.04          -0.04          -0.03          -0.01
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 746:       5.45 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:40 2013 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  78269.     0.1437 0.1208 0.4428 0.2696 0.0000 0.0000     0   0.029   0.996
 Powder totals     3830  78269.     0.1437 0.1208 0.4428 0.2696 0.0000 0.0000     0   0.029

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 747 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8269E+04 ( 8.5224E+02)
 Reduced CHI**2 =  20.51     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9288
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1695E-02      2.77

 The value of the determinant is  2.3923*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:  2.619gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.63960                                                                                                       
 Sigmas   :   0.166729                                                                                                       
 Shift/esd:       0.12                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.756141  8.756141  8.756141    90.000    90.000    90.000     671.333
 Sigmas   :  0.001576  0.001576  0.001576     0.000     0.000     0.000       0.363
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     10.58
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:41 2013 Page  19


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.591836E+00  -6.666791E-01   1.393552E-01  -2.324015E-01   5.849056E-02   6.246933E-03
 Sigmas   :   1.580697E-02   2.971543E-02   2.761609E-02   2.631491E-02   2.464939E-02   2.341894E-02
 Shift/esd:          -0.02          -0.01           0.00           0.00           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.675785E-02   1.002010E-02  -1.181512E-03  -5.435652E-02  -1.398351E-02   2.038708E-02
 Sigmas   :   2.190091E-02   2.110190E-02   1.965507E-02   1.796262E-02   1.364513E-02   9.743134E-03
 Shift/esd:          -0.01          -0.02          -0.03          -0.03          -0.03          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 747:       3.55 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:41 2013 Page  20


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  78202.     0.1437 0.1211 0.4414 0.2702 0.0000 0.0000     0   0.029   0.997
 Powder totals     3830  78202.     0.1437 0.1211 0.4414 0.2702 0.0000 0.0000     0   0.029

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 748 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8202E+04 ( 8.5148E+02)
 Reduced CHI**2 =  20.49     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9271
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1695E-02      2.77

 The value of the determinant is  2.3910*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:  2.617gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.65321                                                                                                       
 Sigmas   :   0.166818                                                                                                       
 Shift/esd:       0.08                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.757334  8.757334  8.757334    90.000    90.000    90.000     671.608
 Sigmas   :  0.001569  0.001569  0.001569     0.000     0.000     0.000       0.361
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      6.95
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:42 2013 Page  21


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.591582E+00  -6.669072E-01   1.392632E-01  -2.324173E-01   5.862479E-02   6.298839E-03
 Sigmas   :   1.580117E-02   2.970309E-02   2.760422E-02   2.630368E-02   2.463905E-02   2.340897E-02
 Shift/esd:          -0.02          -0.01           0.00           0.00           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.664092E-02   9.778110E-03  -1.572826E-03  -5.480582E-02  -1.427186E-02   2.033352E-02
 Sigmas   :   2.189168E-02   2.109355E-02   1.964855E-02   1.795745E-02   1.364022E-02   9.738938E-03
 Shift/esd:          -0.01          -0.01          -0.02          -0.03          -0.02          -0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 748:       2.32 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:42 2013 Page  22


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  78158.     0.1436 0.1214 0.4403 0.2706 0.0000 0.0000     0   0.029   0.997
 Powder totals     3830  78158.     0.1436 0.1214 0.4403 0.2706 0.0000 0.0000     0   0.029

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 749 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8158E+04 ( 8.5097E+02)
 Reduced CHI**2 =  20.48     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9269
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1695E-02      2.77

 The value of the determinant is  2.3900*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:  2.616gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.66231                                                                                                       
 Sigmas   :   0.166885                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.758302  8.758302  8.758302    90.000    90.000    90.000     671.830
 Sigmas   :  0.001565  0.001565  0.001565     0.000     0.000     0.000       0.360
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      4.58
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:42 2013 Page  23


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.591396E+00  -6.670880E-01   1.391837E-01  -2.324263E-01   5.872684E-02   6.337156E-03
 Sigmas   :   1.579753E-02   2.969503E-02   2.759638E-02   2.629628E-02   2.463226E-02   2.340241E-02
 Shift/esd:          -0.01          -0.01           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.654980E-02   9.593781E-03  -1.870799E-03  -5.515308E-02  -1.450192E-02   2.028760E-02
 Sigmas   :   2.188564E-02   2.108820E-02   1.964461E-02   1.795449E-02   1.363715E-02   9.736172E-03
 Shift/esd:           0.00          -0.01          -0.02          -0.02          -0.02           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 749:       1.53 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:42 2013 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  78129.     0.1436 0.1216 0.4395 0.2709 0.0000 0.0000     0   0.029   0.997
 Powder totals     3830  78129.     0.1436 0.1216 0.4395 0.2709 0.0000 0.0000     0   0.029

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 750 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8129E+04 ( 8.5064E+02)
 Reduced CHI**2 =  20.47     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9275
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1695E-02      2.77

 The value of the determinant is  2.3891*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:  2.615gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.66841                                                                                                       
 Sigmas   :   0.166936                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.759088  8.759088  8.759088    90.000    90.000    90.000     672.011
 Sigmas   :  0.001562  0.001562  0.001562     0.000     0.000     0.000       0.360
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.04
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:43 2013 Page  25


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.591257E+00  -6.672332E-01   1.391149E-01  -2.324319E-01   5.880467E-02   6.365298E-03
 Sigmas   :   1.579524E-02   2.968973E-02   2.759118E-02   2.629136E-02   2.462777E-02   2.339806E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.647752E-02   9.451045E-03  -2.101083E-03  -5.542480E-02  -1.468699E-02   2.024838E-02
 Sigmas   :   2.188163E-02   2.108473E-02   1.964225E-02   1.795287E-02   1.363525E-02   9.734334E-03
 Shift/esd:           0.00          -0.01          -0.01          -0.02          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 750:       1.01 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:43 2013 Page  26


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  78110.     0.1436 0.1218 0.4388 0.2713 0.0000 0.0000     0   0.029   0.998
 Powder totals     3830  78110.     0.1436 0.1218 0.4388 0.2713 0.0000 0.0000     0   0.029

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 751 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 7.8110E+04 ( 8.5042E+02)
 Reduced CHI**2 =  20.47     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1013 R(F**2) =  0.9282
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1695E-02      2.77

 The value of the determinant is  2.3884*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:  2.615gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 12.114gm/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:  4.040gm/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:  6.164gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.67251                                                                                                       
 Sigmas   :   0.166975                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.759728  8.759728  8.759728    90.000    90.000    90.000     672.159
 Sigmas   :  0.001561  0.001561  0.001561     0.000     0.000     0.000       0.359
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.02
1Sodalite                                                           GENLES   Version Win32  Apr 30 11:03:44 2013 Page  27


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.591152E+00  -6.673498E-01   1.390566E-01  -2.324349E-01   5.886491E-02   6.386458E-03
 Sigmas   :   1.579389E-02   2.968637E-02   2.758781E-02   2.628817E-02   2.462487E-02   2.339520E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.642020E-02   9.339794E-03  -2.280338E-03  -5.563867E-02  -1.483608E-02   2.021524E-02
 Sigmas   :   2.187902E-02   2.108255E-02   1.964095E-02   1.795210E-02   1.363409E-02   9.733117E-03
 Shift/esd:           0.00          -0.01          -0.01          -0.01          -0.01           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 751:       0.67 Time:    0.66 sec
