
----------------------------------------------
     Archiving SOD_7TNS_ONE.EXP as SOD_7TNS_ONE.O01
----------------------------------------------

1Sodalite                                                                    Version        Apr 25 13:43:02 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 :
     HSTRY283 EXPGUI 1175 1177 (21 changes) -- 04/25/13 13:43:02                 
 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_7TNS_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  =  8.935501  8.935501  8.935501  angles =    90.000    90.000    90.000
  volume =     713.439
 Lattice parameters for phase 2 are:
  a,b,c  =  4.950477  4.950477  4.950477  angles =    90.000    90.000    90.000
  volume =     121.322
 Lattice parameters for phase 3 are:
  a,b,c  =  4.750470  4.750470 12.969384  angles =    90.000    90.000   120.000
  volume =     253.468
 Lattice parameters for phase 4 are:
  a,b,c  =  3.594394  3.594394  5.181846  angles =    90.000    90.000    90.000
  volume =      66.948
 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  2913
 Number of reflections generated for phase 1 is  1130
 Total number of reflections generated for all phases is  1130
 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  230
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 25 13:43:05 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_7TNS_ONE.EXP
 The last history record is :
     HSTRY284 POWPREF Win32  Apr 25 13:43:02 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     1    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:05 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:05 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 2.8   0
 O-2     2 O1         24    1    1.0000   0 0.1488   0 0.1383   0 0.4451   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 2.8   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 5.2   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1840   0 0.1840   0 0.1840   0 2.3   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 1.5   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:05 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3529   0-0.1   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0 0.0   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.9   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.4   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   
    8.935501   8.935501   8.935501   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.950477   4.950477   4.950477   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.750470   4.750470  12.969384   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.594394   3.594394   5.181846   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:05 2013 Page   5


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

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.7649       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:05 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:05 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.  : 0.17572E+01   2-0.21112E+00   3 0.40211E+00   4-0.12690E+00   5 0.25732E-01   6-0.65537E-01   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.33338E-01   8 0.84787E-02   9 0.54871E-01   A 0.27673E-01   B 0.42676E-01   C 0.29931E-01   D
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:05 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 4.38908E+07 5.6723 6.0307 6.0948 6.8815 0.0000 0.0000     0   0.001   0.985
 Powder totals     3830 4.38908E+07 5.6723 6.0307 6.0948 6.8815 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 612 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.3891E+07 ( 5.0230E+05)
 Reduced CHI**2 = 0.1150E+05 for   13 variables                     

 CPU times for matrix build     0.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 612:       0.00 Time:    0.70 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:06 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 4.05263E+07 5.4505 5.7580 5.7940 6.5093 0.0000 0.0000     0   0.001   0.985
 Powder totals     3830 4.05263E+07 5.4505 5.7580 5.7940 6.5093 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 613 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.0526E+07 ( 4.6379E+05)
 Reduced CHI**2 = 0.1062E+05 for   13 variables                     
 After matrix normalization and Marquardt modification:

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

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

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   2.369052E-01  -8.791906E-02   1.128477E-02  -2.291375E-02   1.590212E-02   3.327131E-03
 Sigmas   :   8.804908E-02   1.669040E-01   1.555278E-01   1.474795E-01   1.377417E-01   1.305742E-01
 Shift/esd:         -17.27           0.74          -2.51           0.71          -0.07           0.53
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.148703E-02   9.281696E-04   6.959584E-03  -2.961271E-04   2.248105E-03   4.104715E-03
 Sigmas   :   1.213626E-01   1.156590E-01   1.063955E-01   9.701910E-02   7.474997E-02   5.365071E-02
 Shift/esd:          -0.18          -0.07          -0.45          -0.29          -0.54          -0.48
 Background coef. sum(shift/error)**2 :    306.61
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:06 2013 Page  10


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 613:     306.61 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:06 2013 Page  11


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  22432.     0.1282 0.1245 0.3911 0.2644 0.0000 0.0000     0   0.077   0.985
 Powder totals     3830  22432.     0.1282 0.1245 0.3911 0.2644 0.0000 0.0000     0   0.077

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 614 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.2432E+04 ( 2.1305E+02)
 Reduced CHI**2 =  5.877     for   13 variables                     
 After matrix normalization and Marquardt modification:

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

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

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   2.369176E-01  -8.790676E-02   1.129509E-02  -2.291191E-02   1.590979E-02   3.333998E-03
 Sigmas   :   2.071503E-03   3.926698E-03   3.659053E-03   3.469705E-03   3.240605E-03   3.071979E-03
 Shift/esd:           0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.149734E-02   9.350801E-04   6.967563E-03  -2.908829E-04   2.252446E-03   4.105843E-03
 Sigmas   :   2.855259E-03   2.721072E-03   2.503133E-03   2.282538E-03   1.758619E-03   1.262224E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:07 2013 Page  12


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 614:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:07 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  35813.     0.1620 0.1444 0.3833 0.2662 0.0000 0.0000     0   0.061   0.985
 Powder totals     3830  35813.     0.1620 0.1444 0.3833 0.2662 0.0000 0.0000     0   0.061

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 615 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.5813E+04 ( 3.6620E+02)
 Reduced CHI**2 =  9.382     for   13 variables                     
 After matrix normalization and Marquardt modification:

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

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

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   2.284778E-01  -8.846781E-02   1.772446E-02  -2.374114E-02   1.392794E-02   2.666509E-03
 Sigmas   :   2.617422E-03   4.961530E-03   4.623350E-03   4.384103E-03   4.094626E-03   3.881560E-03
 Shift/esd:          -3.22          -0.11           1.39          -0.19          -0.48          -0.17
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.383243E-02   2.301981E-03   7.725249E-03  -1.564667E-04   1.936834E-03   2.140464E-03
 Sigmas   :   3.607727E-03   3.438176E-03   3.162802E-03   2.884072E-03   2.222081E-03   1.594867E-03
 Shift/esd:           0.65           0.40           0.24           0.05          -0.14          -1.23
 Background coef. sum(shift/error)**2 :     14.82
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:08 2013 Page  14


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 615:      14.82 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:08 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  36749.     0.1641 0.1378 0.4195 0.2875 0.0000 0.0000     0   0.058   0.985
 Powder totals     3830  36749.     0.1641 0.1378 0.4195 0.2875 0.0000 0.0000     0   0.058

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 616 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6749E+04 ( 3.7691E+02)
 Reduced CHI**2 =  9.628     for   13 variables                     
 After matrix normalization and Marquardt modification:

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

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

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   2.297117E-01  -8.993402E-02   1.713322E-02  -2.254772E-02   1.342297E-02   2.074129E-03
 Sigmas   :   2.651411E-03   5.025959E-03   4.683388E-03   4.441034E-03   4.147798E-03   3.931965E-03
 Shift/esd:           0.47          -0.29          -0.13           0.27          -0.12          -0.15
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.433909E-02   2.221415E-03   7.260372E-03  -3.513454E-05   1.967942E-03   1.823420E-03
 Sigmas   :   3.654576E-03   3.482824E-03   3.203873E-03   2.921524E-03   2.250937E-03   1.615577E-03
 Shift/esd:           0.14          -0.02          -0.15           0.04           0.01          -0.20
 Background coef. sum(shift/error)**2 :      0.51
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:08 2013 Page  16


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 616:       0.51 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:08 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  57351.     0.2050 0.1503 0.4363 0.2872 0.0000 0.0000     0   0.047   0.985
 Powder totals     3830  57351.     0.2050 0.1503 0.4363 0.2872 0.0000 0.0000     0   0.047

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 617 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7351E+04 ( 6.1271E+02)
 Reduced CHI**2 =  15.03     for   13 variables                     
 After matrix normalization and Marquardt modification:

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

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

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   2.233947E-01  -9.090033E-02   1.955062E-02  -2.572171E-02   1.088160E-02   1.750944E-03
 Sigmas   :   3.312291E-03   6.278709E-03   5.850750E-03   5.547987E-03   5.181660E-03   4.912030E-03
 Shift/esd:          -1.91          -0.15           0.41          -0.57          -0.49          -0.07
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.513255E-02   2.389027E-03   6.790438E-03  -9.293482E-04   1.477104E-03   1.022562E-03
 Sigmas   :   4.565501E-03   4.350938E-03   4.002457E-03   3.649731E-03   2.811996E-03   2.018269E-03
 Shift/esd:           0.17           0.04          -0.12          -0.25          -0.17          -0.40
 Background coef. sum(shift/error)**2 :      4.70
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:09 2013 Page  18


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 617:       4.70 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:09 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  52091.     0.1954 0.1499 0.4454 0.2944 0.0000 0.0000     0   0.048   0.985
 Powder totals     3830  52091.     0.1954 0.1499 0.4454 0.2944 0.0000 0.0000     0   0.048

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 618 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.2091E+04 ( 5.5251E+02)
 Reduced CHI**2 =  13.65     for   13 variables                     
 After matrix normalization and Marquardt modification:

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

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

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   2.245091E-01  -9.229399E-02   1.898460E-02  -2.455363E-02   1.037407E-02   1.167110E-03
 Sigmas   :   3.156734E-03   5.983838E-03   5.575978E-03   5.287434E-03   4.938311E-03   4.681344E-03
 Shift/esd:           0.35          -0.23          -0.10           0.22          -0.10          -0.12
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.533434E-02   2.475617E-03   6.483750E-03  -1.149113E-03   1.246385E-03   8.973154E-04
 Sigmas   :   4.351088E-03   4.146602E-03   3.814487E-03   3.478327E-03   2.679934E-03   1.923484E-03
 Shift/esd:           0.05           0.02          -0.08          -0.06          -0.09          -0.07
 Background coef. sum(shift/error)**2 :      0.29
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:10 2013 Page  20


 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 618:       0.29 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:10 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  67216.     0.2220 0.1613 0.4668 0.3048 0.0000 0.0000     0   0.043   0.985
 Powder totals     3830  67216.     0.2220 0.1613 0.4668 0.3048 0.0000 0.0000     0   0.043

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 619 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.7216E+04 ( 7.2562E+02)
 Reduced CHI**2 =  17.61     for   13 variables                     
 After matrix normalization and Marquardt modification:

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

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

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   2.193935E-01  -9.329732E-02   2.022175E-02  -2.766537E-02   8.090291E-03   1.267703E-03
 Sigmas   :   3.585858E-03   6.797277E-03   6.333972E-03   6.006204E-03   5.609622E-03   5.317722E-03
 Shift/esd:          -1.43          -0.15           0.20          -0.52          -0.41           0.02
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.580370E-02   2.423497E-03   6.012181E-03  -1.777157E-03   8.581405E-04   5.512146E-04
 Sigmas   :   4.942572E-03   4.710289E-03   4.333026E-03   3.951168E-03   3.044243E-03   2.184961E-03
 Shift/esd:           0.09          -0.01          -0.11          -0.16          -0.13          -0.16
 Background coef. sum(shift/error)**2 :      2.62
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:10 2013 Page  22


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 619:       2.62 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:10 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  59591.     0.2090 0.1625 0.4606 0.3024 0.0000 0.0000     0   0.045   0.985
 Powder totals     3830  59591.     0.2090 0.1625 0.4606 0.3024 0.0000 0.0000     0   0.045

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 620 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.9591E+04 ( 6.3834E+02)
 Reduced CHI**2 =  15.61     for   13 variables                     
 After matrix normalization and Marquardt modification:

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

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

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   2.203583E-01  -9.451246E-02   1.986488E-02  -2.664517E-02   7.752854E-03   8.285227E-04
 Sigmas   :   3.376336E-03   6.400111E-03   5.963877E-03   5.655260E-03   5.281850E-03   5.007007E-03
 Shift/esd:           0.29          -0.19          -0.06           0.18          -0.06          -0.09
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.589946E-02   2.500636E-03   5.839788E-03  -2.023450E-03   6.487344E-04   3.557778E-04
 Sigmas   :   4.653777E-03   4.435066E-03   4.079847E-03   3.720301E-03   2.866367E-03   2.057294E-03
 Shift/esd:           0.02           0.02          -0.04          -0.07          -0.07          -0.09
 Background coef. sum(shift/error)**2 :      0.19
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:11 2013 Page  24


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 620:       0.19 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:11 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  68724.     0.2245 0.1727 0.4743 0.3148 0.0000 0.0000     0   0.044   0.985
 Powder totals     3830  68724.     0.2245 0.1727 0.4743 0.3148 0.0000 0.0000     0   0.044

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 621 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.8724E+04 ( 7.4287E+02)
 Reduced CHI**2 =  18.00     for   13 variables                     
 After matrix normalization and Marquardt modification:

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

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

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   2.158013E-01  -9.544549E-02   2.097511E-02  -2.947042E-02   5.508365E-03   1.000913E-03
 Sigmas   :   3.625852E-03   6.873087E-03   6.404616E-03   6.073192E-03   5.672187E-03   5.377031E-03
 Shift/esd:          -1.26          -0.14           0.17          -0.47          -0.40           0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.664494E-02   2.427955E-03   5.389948E-03  -2.350950E-03   5.068610E-04   3.381377E-04
 Sigmas   :   4.997698E-03   4.762823E-03   4.381353E-03   3.995236E-03   3.078196E-03   2.209330E-03
 Shift/esd:           0.15          -0.02          -0.10          -0.08          -0.05          -0.01
 Background coef. sum(shift/error)**2 :      2.04
1Sodalite                                                           GENLES   Version Win32  Apr 25 13:43:12 2013 Page  26


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 621:       2.04 Time:    0.66 sec
1Sodalite                                                                    Version        Apr 30 10:33:06 2013 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Tue Nov 01 22:34:33 2011         |
           |---------------------------------------------------------|

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

 The last history record is :
     HSTRY285 GENLES  Win32  Apr 25 13:43:11 2013 Sdsq= 0.687E+05 S/E=  2.04     
 Data for bank  1 read from file PRL73882_73885-0.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   0.0224
 Histogram no.  1 on file SOD_7TNS_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  =  8.935501  8.935501  8.935501  angles =    90.000    90.000    90.000
  volume =     713.439
 Lattice parameters for phase 2 are:
  a,b,c  =  4.950477  4.950477  4.950477  angles =    90.000    90.000    90.000
  volume =     121.322
 Lattice parameters for phase 3 are:
  a,b,c  =  4.750470  4.750470 12.969384  angles =    90.000    90.000   120.000
  volume =     253.468
 Lattice parameters for phase 4 are:
  a,b,c  =  3.594394  3.594394  5.181846  angles =    90.000    90.000    90.000
  volume =      66.948
 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  2913
 Number of reflections generated for phase 1 is  1130
 Total number of reflections generated for all phases is  1130
 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  230
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 30 10:33:22 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_7TNS_ONE.EXP
 The last history record is :
     HSTRY286 POWPREF Win32  Apr 30 10:33:06 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     1    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:22 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:22 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 2.8   0
 O-2     2 O1         24    1    1.0000   0 0.1488   0 0.1383   0 0.4451   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 2.8   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 5.2   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1840   0 0.1840   0 0.1840   0 2.3   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 1.5   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:22 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3529   0-0.1   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0 0.0   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.9   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.4   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   
    8.935501   8.935501   8.935501   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.950477   4.950477   4.950477   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.750470   4.750470  12.969384   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.594394   3.594394   5.181846   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:22 2013 Page   5


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

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.7649       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:22 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:22 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.  : 0.21580E+00   2-0.95445E-01   3 0.20975E-01   4-0.29470E-01   5 0.55084E-02   6 0.10009E-02   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.16645E-01   8 0.24280E-02   9 0.53899E-02   A-0.23509E-02   B 0.50686E-03   C 0.33814E-03   D
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:22 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 5.56165E+06 0.8525 0.8540 0.8527 0.8536 0.0000 0.0000     0   0.000   0.985
 Powder totals     3830 5.56165E+06 0.8525 0.8540 0.8527 0.8536 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 622 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.5616E+06 ( 6.3611E+04)
 Reduced CHI**2 =  1457.     for   13 variables                     

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 622:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:22 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 4.94210E+06 0.8036 0.8561 0.8211 0.8659 0.0000 0.0000     0   0.030   0.985
 Powder totals     3830 4.94210E+06 0.8036 0.8561 0.8211 0.8659 0.0000 0.0000     0   0.030

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 623 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.9421E+06 ( 5.6520E+04)
 Reduced CHI**2 =  1295.     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 =   0.1119E-02      2.95
         Variable    1HSCL was not refined

 The value of the determinant is  7.6637*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   4.185799E-01   1.243461E-01  -8.693103E-02  -2.751619E-01  -2.297585E-01  -1.513594E-01
 Sigmas   :   1.190343E-01   2.274888E-01   2.108988E-01   1.991031E-01   1.872000E-01   1.777257E-01
 Shift/esd:           1.70           0.97          -0.51          -1.23          -1.26          -0.86
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.297423E-02   1.624936E-01   2.077974E-01   1.505258E-01   8.034378E-02   4.547006E-02
 Sigmas   :   1.655200E-01   1.566277E-01   1.426722E-01   1.273522E-01   9.341909E-02   6.238839E-02
 Shift/esd:          -0.02           1.02           1.42           1.20           0.85           0.72
 Background coef. sum(shift/error)**2 :     13.69
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:23 2013 Page  10


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 623:      13.69 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:23 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 3.83926E+06 0.7083 0.7174 0.6818 0.7408 0.0000 0.0000     0   0.032   0.985
 Powder totals     3830 3.83926E+06 0.7083 0.7174 0.6818 0.7408 0.0000 0.0000     0   0.032

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 624 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8393E+06 ( 4.3897E+04)
 Reduced CHI**2 =  1006.     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 =   0.1119E-02      2.95
         Variable    1HSCL was not refined

 The value of the determinant is  7.6637*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   4.185720E-01   1.475534E-01  -5.147201E-02  -2.678523E-01  -2.247667E-01  -1.167411E-01
 Sigmas   :   1.049156E-01   2.005063E-01   1.858840E-01   1.754874E-01   1.649961E-01   1.566456E-01
 Shift/esd:           0.00           0.12           0.19           0.04           0.03           0.22
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.809819E-02   1.753182E-01   2.243101E-01   1.920595E-01   1.304303E-01   6.932642E-02
 Sigmas   :   1.458876E-01   1.380501E-01   1.257499E-01   1.122469E-01   8.233863E-02   5.498850E-02
 Shift/esd:           0.24           0.09           0.13           0.37           0.61           0.43
 Background coef. sum(shift/error)**2 :      0.88
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:24 2013 Page  12


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 624:       0.88 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:24 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 2.82969E+06 0.6081 0.6192 0.5984 0.6535 0.0000 0.0000     0   0.035   0.985
 Powder totals     3830 2.82969E+06 0.6081 0.6192 0.5984 0.6535 0.0000 0.0000     0   0.035

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 625 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.8297E+06 ( 3.2343E+04)
 Reduced CHI**2 =  741.3     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 =   0.1119E-02      2.95
         Variable    1HSCL was not refined

 The value of the determinant is  7.6637*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   5.299737E-01   2.603556E-01  -1.247530E-01  -3.750129E-01  -2.967247E-01  -1.559955E-01
 Sigmas   :   9.007111E-02   1.721366E-01   1.595833E-01   1.506577E-01   1.416508E-01   1.344818E-01
 Shift/esd:           1.24           0.66          -0.46          -0.71          -0.51          -0.29
 Param.   :           7              8              9             10             11             12
 Coeff.   :   4.323532E-02   2.413918E-01   3.156788E-01   2.825419E-01   1.966025E-01   1.270233E-01
 Sigmas   :   1.252460E-01   1.185174E-01   1.079575E-01   9.636509E-02   7.068854E-02   4.720817E-02
 Shift/esd:          -0.04           0.56           0.85           0.94           0.94           1.22
 Background coef. sum(shift/error)**2 :      7.30
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:24 2013 Page  14


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 625:       7.30 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:24 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 2.83223E+06 0.6084 0.5772 0.5786 0.6349 0.0000 0.0000     0   0.035   0.985
 Powder totals     3830 2.83223E+06 0.6084 0.5772 0.5786 0.6349 0.0000 0.0000     0   0.035

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 626 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.8322E+06 ( 3.2372E+04)
 Reduced CHI**2 =  742.0     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 =   0.1119E-02      2.95
         Variable    1HSCL was not refined

 The value of the determinant is  7.6637*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   5.229324E-01   2.703950E-01  -1.033047E-01  -3.848807E-01  -3.071272E-01  -1.353016E-01
 Sigmas   :   9.011158E-02   1.722140E-01   1.596550E-01   1.507254E-01   1.417145E-01   1.345422E-01
 Shift/esd:          -0.08           0.06           0.13          -0.07          -0.07           0.15
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.502054E-02   2.449822E-01   3.256821E-01   3.107760E-01   2.316975E-01   1.436186E-01
 Sigmas   :   1.253022E-01   1.185706E-01   1.080060E-01   9.640839E-02   7.072030E-02   4.722939E-02
 Shift/esd:           0.17           0.03           0.09           0.29           0.50           0.35
 Background coef. sum(shift/error)**2 :      0.56
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:25 2013 Page  16


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 626:       0.56 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:25 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 2.39597E+06 0.5596 0.5263 0.5489 0.5973 0.0000 0.0000     0   0.037   0.985
 Powder totals     3830 2.39597E+06 0.5596 0.5263 0.5489 0.5973 0.0000 0.0000     0   0.037

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 627 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.3960E+06 ( 2.7379E+04)
 Reduced CHI**2 =  627.7     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 =   0.1119E-02      2.95
         Variable    1HSCL was not refined

 The value of the determinant is  7.6637*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   5.931590E-01   3.338538E-01  -1.609679E-01  -4.321421E-01  -3.137698E-01  -1.323836E-01
 Sigmas   :   8.288135E-02   1.583962E-01   1.468449E-01   1.386317E-01   1.303438E-01   1.237471E-01
 Shift/esd:           0.85           0.40          -0.39          -0.34          -0.05           0.02
 Param.   :           7              8              9             10             11             12
 Coeff.   :   6.453280E-02   2.819912E-01   3.743018E-01   3.658206E-01   2.785877E-01   1.968486E-01
 Sigmas   :   1.152484E-01   1.090569E-01   9.934001E-02   8.867293E-02   6.504596E-02   4.343987E-02
 Shift/esd:           0.00           0.34           0.49           0.62           0.72           1.23
 Background coef. sum(shift/error)**2 :      3.91
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:26 2013 Page  18


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 627:       3.91 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:26 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 2.47824E+06 0.5691 0.5126 0.5462 0.5879 0.0000 0.0000     0   0.036   0.985
 Powder totals     3830 2.47824E+06 0.5691 0.5126 0.5462 0.5879 0.0000 0.0000     0   0.036

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 628 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.4782E+06 ( 2.8320E+04)
 Reduced CHI**2 =  649.3     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 =   0.1119E-02      2.95
         Variable    1HSCL was not refined

 The value of the determinant is  7.6637*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   5.834491E-01   3.375759E-01  -1.462188E-01  -4.468541E-01  -3.276821E-01  -1.168792E-01
 Sigmas   :   8.429234E-02   1.610927E-01   1.493448E-01   1.409918E-01   1.325628E-01   1.258537E-01
 Shift/esd:          -0.12           0.02           0.10          -0.10          -0.10           0.12
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.175926E-02   2.843171E-01   3.828903E-01   3.872514E-01   3.052592E-01   2.093283E-01
 Sigmas   :   1.172104E-01   1.109135E-01   1.010312E-01   9.018251E-02   6.615331E-02   4.417940E-02
 Shift/esd:           0.15           0.02           0.09           0.24           0.40           0.28
 Background coef. sum(shift/error)**2 :      0.39
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:26 2013 Page  20


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 628:       0.39 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:26 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 2.17791E+06 0.5335 0.4969 0.5292 0.5770 0.0000 0.0000     0   0.037   0.985
 Powder totals     3830 2.17791E+06 0.5335 0.4969 0.5292 0.5770 0.0000 0.0000     0   0.037

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 629 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.1779E+06 ( 2.4883E+04)
 Reduced CHI**2 =  570.6     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 =   0.1119E-02      2.95
         Variable    1HSCL was not refined

 The value of the determinant is  7.6637*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   6.287135E-01   3.695197E-01  -1.988814E-01  -4.693130E-01  -3.097686E-01  -1.003524E-01
 Sigmas   :   7.901981E-02   1.510163E-01   1.400032E-01   1.321727E-01   1.242709E-01   1.179815E-01
 Shift/esd:           0.57           0.21          -0.38          -0.17           0.14           0.14
 Param.   :           7              8              9             10             11             12
 Coeff.   :   8.188609E-02   3.063568E-01   4.068169E-01   4.156196E-01   3.328820E-01   2.527546E-01
 Sigmas   :   1.098789E-01   1.039758E-01   9.471163E-02   8.454154E-02   6.201538E-02   4.141595E-02
 Shift/esd:           0.00           0.21           0.25           0.34           0.45           1.05
 Background coef. sum(shift/error)**2 :      2.10
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:27 2013 Page  22


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 629:       2.10 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:27 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 2.27059E+06 0.5447 0.4879 0.5321 0.5757 0.0000 0.0000     0   0.037   0.985
 Powder totals     3830 2.27059E+06 0.5447 0.4879 0.5321 0.5757 0.0000 0.0000     0   0.037

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 630 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.2706E+06 ( 2.5944E+04)
 Reduced CHI**2 =  594.9     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 =   0.1119E-02      2.95
         Variable    1HSCL was not refined

 The value of the determinant is  7.6637*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   6.156290E-01   3.660894E-01  -1.896200E-01  -4.851109E-01  -3.224641E-01  -8.622250E-02
 Sigmas   :   8.068368E-02   1.541961E-01   1.429511E-01   1.349558E-01   1.268876E-01   1.204658E-01
 Shift/esd:          -0.16          -0.02           0.06          -0.12          -0.10           0.12
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.616894E-02   3.062723E-01   4.113641E-01   4.289266E-01   3.515082E-01   2.615048E-01
 Sigmas   :   1.121925E-01   1.061652E-01   9.670592E-02   8.632168E-02   6.332120E-02   4.228802E-02
 Shift/esd:           0.13           0.00           0.05           0.15           0.29           0.21
 Background coef. sum(shift/error)**2 :      0.24
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:28 2013 Page  24


 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 630:       0.24 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:28 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 2.03929E+06 0.5162 0.4711 0.5207 0.5669 0.0000 0.0000     0   0.038   0.985
 Powder totals     3830 2.03929E+06 0.5162 0.4711 0.5207 0.5669 0.0000 0.0000     0   0.038

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 631 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.0393E+06 ( 2.3296E+04)
 Reduced CHI**2 =  534.3     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 =   0.1119E-02      2.95
         Variable    1HSCL was not refined

 The value of the determinant is  7.6637*10.0**(    -6)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:  1058.112, density:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 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.   :   6.429850E-01   3.744788E-01  -2.415082E-01  -4.965704E-01  -2.948789E-01  -6.569060E-02
 Sigmas   :   7.646382E-02   1.461315E-01   1.354746E-01   1.278974E-01   1.202513E-01   1.141653E-01
 Shift/esd:           0.36           0.06          -0.38          -0.09           0.23           0.18
 Param.   :           7              8              9             10             11             12
 Coeff.   :   9.539777E-02   3.175435E-01   4.165585E-01   4.340881E-01   3.606559E-01   2.939133E-01
 Sigmas   :   1.063247E-01   1.006126E-01   9.164807E-02   8.180694E-02   6.000942E-02   4.007630E-02
 Shift/esd:          -0.01           0.11           0.06           0.06           0.15           0.81
 Background coef. sum(shift/error)**2 :      1.07
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:33:28 2013 Page  26


 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 631:       1.07 Time:    0.69 sec
1Sodalite                                                                    Version        Apr 30 10:34:26 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_7TNS_ONE.EXP
 The last history record is :
     HSTRY288 BKGEDIT 1.45 1177 -- Tue Apr 30 10:34 am GMT Daylight Time 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 30 10:34:26 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:26 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 2.8   0
 O-2     2 O1         24    1    1.0000   0 0.1488   0 0.1383   0 0.4451   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 2.8   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 5.2   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1840   0 0.1840   0 0.1840   0 2.3   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 1.5   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:26 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3529   0-0.1   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0 0.0   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.9   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.4   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   
    8.935501   8.935501   8.935501   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.950477   4.950477   4.950477   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.750470   4.750470  12.969384   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.594394   3.594394   5.181846   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:26 2013 Page   5


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

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.7649       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:26 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:26 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.  : 0.18110E+01   0-0.23992E+00   0 0.46329E+00   0-0.15077E+00   0 0.50409E-01   0-0.10578E+00   0
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  :-0.89770E-02   0-0.37263E-01   0-0.15009E-01   0-0.66300E-03   0

 The constraint matrix has      1 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:26 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 6.28223E+06 0.9061 0.6184 0.9932 0.6879 0.0000 0.0000     0   0.013   0.985
 Powder totals     3830 6.28223E+06 0.9061 0.6184 0.9932 0.6879 0.0000 0.0000     0   0.013

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 632 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.2822E+06 ( 7.1745E+04)
 Reduced CHI**2 =  1641.     for    1 variables                     
 After matrix normalization and Marquardt modification:

    1 Columns of the     1 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined

 The value of the determinant is 10.0000*10.0**(    -1)

 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:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    3.76490                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor 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 632:       0.00 Time:    0.64 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_7TNS_ONE.EXP as SOD_7TNS_ONE.O05
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 10:34:54 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_7TNS_ONE.EXP
 The last history record is :
     HSTRY290 EXPGUI 1175 1177 (1 changes) -- 04/30/13 10:34:54                  
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:54 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:54 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 2.8   0
 O-2     2 O1         24    1    1.0000   0 0.1488   0 0.1383   0 0.4451   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 2.8   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   0 5.2   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1840   0 0.1840   0 0.1840   0 2.3   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 1.5   0

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:54 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3529   0-0.1   0
 O       2 O          18 2(100)  1.0000   0 0.3070   0 0.0000   0 0.2500   0 0.0   0

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 0.9   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.4   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   
    8.935501   8.935501   8.935501   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.950477   4.950477   4.950477   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.750470   4.750470  12.969384   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.594394   3.594394   5.181846   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:54 2013 Page   5


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

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.7649       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:54 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:54 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.  : 0.18110E+01   0-0.23992E+00   0 0.46329E+00   0-0.15077E+00   0 0.50409E-01   0-0.10578E+00   0
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  :-0.89770E-02   0-0.37263E-01   0-0.15009E-01   0-0.66300E-03   0

 The constraint matrix has      1 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:54 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 2.07965E+05 0.1649 0.1127 0.4273 0.2601 0.0000 0.0000     0   0.012   0.985
 Powder totals     3830 2.07965E+05 0.1649 0.1127 0.4273 0.2601 0.0000 0.0000     0   0.012

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 633 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.0796E+05 ( 2.3327E+03)
 Reduced CHI**2 =  54.31     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1093 R(F**2) =  0.7857
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 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:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.54243                                                                                                       
 Sigmas   :   0.170094                                                                                                       
 Shift/esd:      16.33                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    266.65

 CPU times for matrix build     0.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 633:     266.65 Time:    0.72 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:34:55 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 1.93482E+05 0.1590 0.1185 0.4186 0.2840 0.0000 0.0000     0   0.016   0.985
 Powder totals     3830 1.93482E+05 0.1590 0.1185 0.4186 0.2840 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 634 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.9348E+05 ( 2.1672E+03)
 Reduced CHI**2 =  50.53     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1093 R(F**2) =  0.6714
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 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:  2.463gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.344gm/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:  4.008gm/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:  6.112gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.54243                                                                                                       
 Sigmas   :   0.164065                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 634:       0.00 Time:    0.70 sec

 Convergence was achieved
