
----------------------------------------------
     Archiving SOD_35TNS_ONE.EXP as SOD_35TNS_ONE.O01
----------------------------------------------

1Sodalite                                                                    Version        Apr 25 14:18:03 2013 Page   1


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

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

 The last history record is :
     HSTRY299 EXPGUI 1175 1177 (21 changes) -- 04/25/13 14:18:03                 
 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_35TNS_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  =  8.824546  8.824546  8.824546  angles =    90.000    90.000    90.000
  volume =     687.190
 Lattice parameters for phase 2 are:
  a,b,c  =  4.886379  4.886379  4.886379  angles =    90.000    90.000    90.000
  volume =     116.671
 Lattice parameters for phase 3 are:
  a,b,c  =  4.736235  4.736235 12.929983  angles =    90.000    90.000   120.000
  volume =     251.186
 Lattice parameters for phase 4 are:
  a,b,c  =  3.586608  3.586608  5.170061  angles =    90.000    90.000    90.000
  volume =      66.506
 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  2816
 Number of reflections generated for phase 1 is  1091
 Total number of reflections generated for all phases is  1091
 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  217
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 25 14:18:06 2013 Page   1


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

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

 The experiment file is: SOD_35TNS_ONE.EXP
 The last history record is :
     HSTRY300 POWPREF Win32  Apr 25 14:18:03 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     1    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:06 2013 Page   2


 The atomic and magnetic scattering factors for  8 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 BR          0.679   17.1789    2.1723    5.2358   16.5796    5.6377    0.2609    3.9851   41.4328    2.9557
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 BR       f'   -0.110   -0.324   -0.676   -0.290    0.181    0.059   -0.436    0.111    0.103    0.061
          f"    2.558    1.914    1.280    2.460    1.645    3.490    1.667    0.286    0.268    0.201
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:06 2013 Page   3


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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   0 2.1   0
 O-2     2 O1         24    1    1.0000   0 0.1495   0 0.1416   0 0.4409   0 0.7   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 2.1   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   014.9   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1835   0 0.1835   0 0.1835   0 2.7   0

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

 The equivalent positions are:

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

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

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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:06 2013 Page   4


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 6.5   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   010.9   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO
                       LNCN   2 1  5X     1.0000 1  5Y     1.0000 1  5Z     1.0000
 Parameter missing - 1  5X   
 Parameter missing - 1  5Y   
 Parameter missing - 1  5Z   

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.824546   8.824546   8.824546   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.886379   4.886379   4.886379   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.736235   4.736235  12.929983   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.586608   3.586608   5.170061   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

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

 Phase/element fractions for phase no.  2
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:06 2013 Page   5


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

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    4.2683       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:06 2013 Page   6


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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:06 2013 Page   7


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

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

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.18732E+01   2-0.47501E+00   3 0.16029E+00   4-0.32484E+00   5-0.28849E-01   6-0.80980E-02   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.11554E+00   8 0.56338E-01   9 0.61130E-01   A-0.24928E-01   B-0.14829E-01   C 0.95175E-02   D
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:06 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 5.82253E+07 6.5332 6.8763 6.8465 7.3889 0.0000 0.0000     0   0.001   0.985
 Powder totals     3830 5.82253E+07 6.5332 6.8763 6.8465 7.3889 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 692 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.8225E+07 ( 6.6636E+05)
 Reduced CHI**2 = 0.1525E+05 for   13 variables                     

 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 692:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:07 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 5.44283E+07 6.3166 6.5850 6.6070 7.0668 0.0000 0.0000     0   0.001   0.985
 Powder totals     3830 5.44283E+07 6.3166 6.5850 6.6070 7.0668 0.0000 0.0000     0   0.001

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 693 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.4428E+07 ( 6.2290E+05)
 Reduced CHI**2 = 0.1426E+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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26830                                                                                                       
 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.   :   2.368906E-01  -8.793953E-02   1.126903E-02  -2.292159E-02   1.589597E-02   3.324292E-03
 Sigmas   :   1.020395E-01   1.934238E-01   1.802400E-01   1.709130E-01   1.596278E-01   1.513215E-01
 Shift/esd:         -16.04           2.00          -0.83           1.77           0.28           0.08
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.148376E-02   9.283461E-04   6.961297E-03  -2.917163E-04   2.251601E-03   4.107310E-03
 Sigmas   :   1.406464E-01   1.340366E-01   1.233013E-01   1.124351E-01   8.662742E-02   6.217552E-02
 Shift/esd:          -0.74          -0.41          -0.44           0.22           0.20          -0.09
 Background coef. sum(shift/error)**2 :    266.06
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:07 2013 Page  10


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 693:     266.06 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:07 2013 Page  11


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  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 694 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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26830                                                                                                       
 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.   :   2.369178E-01  -8.790459E-02   1.129724E-02  -2.290943E-02   1.591250E-02   3.337020E-03
 Sigmas   :   2.071503E-03   3.926697E-03   3.659053E-03   3.469704E-03   3.240604E-03   3.071977E-03
 Shift/esd:           0.01           0.01           0.01           0.00           0.01           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.150049E-02   9.380657E-04   6.969876E-03  -2.889344E-04   2.253919E-03   4.106721E-03
 Sigmas   :   2.855263E-03   2.721077E-03   2.503140E-03   2.282544E-03   1.758623E-03   1.262225E-03
 Shift/esd:           0.01           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:08 2013 Page  12


 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 694:       0.00 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:08 2013 Page  13


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  20449.     0.1224 0.1323 0.3199 0.2477 0.0000 0.0000     0   0.099   0.985
 Powder totals     3830  20449.     0.1224 0.1323 0.3199 0.2477 0.0000 0.0000     0   0.099

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 695 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.0449E+04 ( 1.9035E+02)
 Reduced CHI**2 =  5.357     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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26830                                                                                                       
 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.   :   2.281079E-01  -9.073847E-02   1.454599E-02  -2.317626E-02   1.694662E-02   4.019100E-03
 Sigmas   :   1.977835E-03   3.749142E-03   3.493600E-03   3.312813E-03   3.094072E-03   2.933070E-03
 Shift/esd:          -4.45          -0.76           0.93          -0.08           0.33           0.23
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.194047E-02  -1.315941E-03   2.491767E-03  -5.347155E-03  -1.181100E-03   2.247439E-03
 Sigmas   :   2.726155E-03   2.598037E-03   2.389954E-03   2.179333E-03   1.679103E-03   1.205151E-03
 Shift/esd:           0.16          -0.87          -1.87          -2.32          -2.05          -1.54
 Background coef. sum(shift/error)**2 :     37.69
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:09 2013 Page  14


 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 695:      37.69 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:09 2013 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  19560.     0.1197 0.1245 0.3399 0.2625 0.0000 0.0000     0   0.098   0.985
 Powder totals     3830  19560.     0.1197 0.1245 0.3399 0.2625 0.0000 0.0000     0   0.098

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 696 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.9560E+04 ( 1.8018E+02)
 Reduced CHI**2 =  5.124     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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26830                                                                                                       
 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.   :   2.291942E-01  -9.206577E-02   1.414703E-02  -2.234051E-02   1.655754E-02   3.599875E-03
 Sigmas   :   1.934352E-03   3.666716E-03   3.416793E-03   3.239980E-03   3.026048E-03   2.868586E-03
 Shift/esd:           0.56          -0.36          -0.12           0.26          -0.13          -0.15
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.212029E-02  -1.426574E-03   2.236115E-03  -5.345996E-03  -1.147814E-03   1.624155E-03
 Sigmas   :   2.666220E-03   2.540919E-03   2.337411E-03   2.131420E-03   1.642187E-03   1.178655E-03
 Shift/esd:           0.07          -0.04          -0.11           0.00           0.02          -0.53
 Background coef. sum(shift/error)**2 :      0.86
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:09 2013 Page  16


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 696:       0.86 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:09 2013 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  26706.     0.1399 0.1416 0.3683 0.2758 0.0000 0.0000     0   0.083   0.985
 Powder totals     3830  26706.     0.1399 0.1416 0.3683 0.2758 0.0000 0.0000     0   0.083

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 697 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.6706E+04 ( 2.6197E+02)
 Reduced CHI**2 =  6.997     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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26830                                                                                                       
 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.   :   2.224066E-01  -9.511972E-02   1.459683E-02  -2.384757E-02   1.676234E-02   4.267651E-03
 Sigmas   :   2.260257E-03   4.284495E-03   3.992464E-03   3.785862E-03   3.535886E-03   3.351894E-03
 Shift/esd:          -3.00          -0.71           0.11          -0.40           0.06           0.20
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.200745E-02  -3.488268E-03  -2.368636E-03  -1.031280E-02  -4.689579E-03   8.619574E-04
 Sigmas   :   3.115433E-03   2.969021E-03   2.731225E-03   2.490528E-03   1.918868E-03   1.377239E-03
 Shift/esd:          -0.04          -0.69          -1.69          -1.99          -1.85          -0.55
 Background coef. sum(shift/error)**2 :     20.76
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:10 2013 Page  18


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 697:      20.76 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:10 2013 Page  19


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  24910.     0.1351 0.1414 0.3650 0.2908 0.0000 0.0000     0   0.085   0.985
 Powder totals     3830  24910.     0.1351 0.1414 0.3650 0.2908 0.0000 0.0000     0   0.085

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 698 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.4910E+04 ( 2.4141E+02)
 Reduced CHI**2 =  6.526     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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26830                                                                                                       
 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.   :   2.235261E-01  -9.626538E-02   1.433390E-02  -2.286501E-02   1.644888E-02   4.028029E-03
 Sigmas   :   2.182938E-03   4.137930E-03   3.855889E-03   3.656354E-03   3.414929E-03   3.237232E-03
 Shift/esd:           0.51          -0.28          -0.07           0.27          -0.09          -0.07
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.237331E-02  -3.370732E-03  -2.427700E-03  -1.025934E-02  -4.204304E-03   6.069604E-04
 Sigmas   :   3.008859E-03   2.867455E-03   2.637794E-03   2.405331E-03   1.853227E-03   1.330125E-03
 Shift/esd:           0.12           0.04          -0.02           0.02           0.26          -0.19
 Background coef. sum(shift/error)**2 :      0.55
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:11 2013 Page  20


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 698:       0.55 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:11 2013 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  32398.     0.1541 0.1554 0.3833 0.3041 0.0000 0.0000     0   0.073   0.985
 Powder totals     3830  32398.     0.1541 0.1554 0.3833 0.3041 0.0000 0.0000     0   0.073

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 699 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2398E+04 ( 3.2711E+02)
 Reduced CHI**2 =  8.488     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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26830                                                                                                       
 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.   :   2.180905E-01  -9.876378E-02   1.432457E-02  -2.387074E-02   1.718283E-02   5.450845E-03
 Sigmas   :   2.489502E-03   4.719046E-03   4.397396E-03   4.169839E-03   3.894510E-03   3.691857E-03
 Shift/esd:          -2.18          -0.53           0.00          -0.24           0.19           0.39
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.260178E-02  -4.577699E-03  -5.723633E-03  -1.370569E-02  -6.496890E-03   1.052979E-03
 Sigmas   :   3.431413E-03   3.270151E-03   3.008237E-03   2.743128E-03   2.113487E-03   1.516924E-03
 Shift/esd:           0.07          -0.37          -1.10          -1.26          -1.08           0.29
 Background coef. sum(shift/error)**2 :      9.47
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:11 2013 Page  22


 CPU times for matrix build     0.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 699:       9.47 Time:    0.63 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:11 2013 Page  23


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  30634.     0.1499 0.1581 0.3863 0.3207 0.0000 0.0000     0   0.074   0.985
 Powder totals     3830  30634.     0.1499 0.1581 0.3863 0.3207 0.0000 0.0000     0   0.074

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 700 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.0634E+04 ( 3.0693E+02)
 Reduced CHI**2 =  8.026     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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26830                                                                                                       
 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.   :   2.190654E-01  -9.977183E-02   1.421294E-02  -2.309540E-02   1.689106E-02   5.272035E-03
 Sigmas   :   2.420812E-03   4.588839E-03   4.276063E-03   4.054785E-03   3.787053E-03   3.589991E-03
 Shift/esd:           0.40          -0.22          -0.03           0.19          -0.08          -0.05
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.294418E-02  -4.397838E-03  -5.724751E-03  -1.368196E-02  -5.895300E-03   7.943200E-04
 Sigmas   :   3.336733E-03   3.179921E-03   2.925234E-03   2.667439E-03   2.055172E-03   1.475069E-03
 Shift/esd:           0.10           0.06           0.00           0.01           0.29          -0.18
 Background coef. sum(shift/error)**2 :      0.39
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:12 2013 Page  24


 CPU times for matrix build     0.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 700:       0.39 Time:    0.61 sec
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:12 2013 Page  25


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  37867.     0.1666 0.1696 0.4064 0.3345 0.0000 0.0000     0   0.067   0.985
 Powder totals     3830  37867.     0.1666 0.1696 0.4064 0.3345 0.0000 0.0000     0   0.067

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 701 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7867E+04 ( 3.8971E+02)
 Reduced CHI**2 =  9.921     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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    4.26830                                                                                                       
 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.   :   2.143617E-01  -1.019768E-01   1.402652E-02  -2.378097E-02   1.764425E-02   6.673759E-03
 Sigmas   :   2.691461E-03   5.101876E-03   4.754132E-03   4.508114E-03   4.210449E-03   3.991357E-03
 Shift/esd:          -1.75          -0.43          -0.04          -0.15           0.18           0.35
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.343821E-02  -4.686785E-03  -8.044858E-03  -1.631732E-02  -7.678540E-03   2.047688E-03
 Sigmas   :   3.709784E-03   3.535439E-03   3.252278E-03   2.965662E-03   2.284942E-03   1.639983E-03
 Shift/esd:           0.13          -0.08          -0.71          -0.89          -0.78           0.76
 Background coef. sum(shift/error)**2 :      5.94
1Sodalite                                                           GENLES   Version Win32  Apr 25 14:18:13 2013 Page  26


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 701:       5.94 Time:    0.66 sec

----------------------------------------------
     Archiving SOD_35TNS_ONE.EXP as SOD_35TNS_ONE.O03
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 10:56:33 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 :
     HSTRY302 EXPGUI 1175 1177 (2 changes) -- 04/30/13 10:56:32                  
 Data for bank  1 read from file PRL73907_73911-0.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   0.0286
 Histogram no.  1 on file SOD_35TNS_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  =  8.824546  8.824546  8.824546  angles =    90.000    90.000    90.000
  volume =     687.190
 Lattice parameters for phase 2 are:
  a,b,c  =  4.886379  4.886379  4.886379  angles =    90.000    90.000    90.000
  volume =     116.671
 Lattice parameters for phase 3 are:
  a,b,c  =  4.736235  4.736235 12.929983  angles =    90.000    90.000   120.000
  volume =     251.186
 Lattice parameters for phase 4 are:
  a,b,c  =  3.586608  3.586608  5.170061  angles =    90.000    90.000    90.000
  volume =      66.506
 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  2816
 Number of reflections generated for phase 1 is  1091
 Total number of reflections generated for all phases is  1091
 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  217
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 30 10:56:35 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_35TNS_ONE.EXP
 The last history record is :
     HSTRY303 POWPREF Win32  Apr 30 10:56:33 2013                                
 Maximum number of cycles is   10
 Marquardt factor for matrix inversion =  1.00
 Convergence for Sum(shift/esd)**2 less than   0.01
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:35 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 10:56:35 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 2.1   0
 O-2     2 O1         24    1    1.0000   0 0.1495   0 0.1416   0 0.4409   0 0.7   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 2.1   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   014.9   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1835   0 0.1835   0 0.1835   0 2.7   0

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

 The equivalent positions are:

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

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

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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:35 2013 Page   4


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 6.5   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   010.9   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO
                       LNCN   2 1  5X     1.0000 1  5Y     1.0000 1  5Z     1.0000
 Parameter missing - 1  5X   
 Parameter missing - 1  5Y   
 Parameter missing - 1  5Z   

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.824546   8.824546   8.824546   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.886379   4.886379   4.886379   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.736235   4.736235  12.929983   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.586608   3.586608   5.170061   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 10:56:35 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   :    4.2683       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 10:56:35 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 10:56:35 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.  : 0.21436E+00   2-0.10198E+00   3 0.14027E-01   4-0.23781E-01   5 0.17644E-01   6 0.66738E-02   7
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.13438E-01   8-0.46868E-02   9-0.80449E-02   A-0.16317E-01   B-0.76785E-02   C 0.20477E-02   D
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:35 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 3.47807E+06 0.8621 0.8647 0.8618 0.8641 0.0000 0.0000     0   0.000   0.985
 Powder totals     3830 3.47807E+06 0.8621 0.8647 0.8618 0.8641 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 702 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.4781E+06 ( 3.9764E+04)
 Reduced CHI**2 =  911.2     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.9869

 CPU times for matrix build     0.80 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 702:       0.00 Time:    0.80 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:36 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 3.47807E+06 0.8621 0.8647 0.8618 0.8641 0.0000 0.0000     0   0.000   0.985
 Powder totals     3830 3.47807E+06 0.8621 0.8647 0.8618 0.8641 0.0000 0.0000     0   0.000

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 703 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.4781E+06 ( 3.9764E+04)
 Reduced CHI**2 =  911.2     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.9869
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1468E-02      2.83

 The value of the determinant is  1.2946*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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.32395                                                                                                       
 Sigmas   :    1.23075                                                                                                       
 Shift/esd:       2.48                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.16

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947572E+00  -5.738787E-01   1.245039E-01  -3.294566E-01  -3.640037E-03   1.608200E-03
 Sigmas   :   1.185745E-01   2.227783E-01   2.065629E-01   1.981771E-01   1.869884E-01   1.778798E-01
 Shift/esd:          14.62          -2.12           0.53          -1.54          -0.11          -0.03
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.255557E-01   4.000919E-02   1.596917E-02  -6.038642E-02  -1.363776E-02   1.645509E-02
 Sigmas   :   1.661872E-01   1.595043E-01   1.486812E-01   1.359509E-01   1.028292E-01   7.120138E-02
 Shift/esd:           0.67           0.28           0.16          -0.32          -0.06           0.20
 Background coef. sum(shift/error)**2 :    221.53
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:37 2013 Page  10


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 703:     227.70 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:37 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  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040   0.985
 Powder totals     3830  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 704 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7564E+04 ( 6.1514E+02)
 Reduced CHI**2 =  15.08     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7375
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1468E-02      2.83

 The value of the determinant is  1.2946*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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.32387                                                                                                       
 Sigmas   :   0.158335                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947664E+00  -5.737013E-01   1.246640E-01  -3.293116E-01  -3.511061E-03   1.722684E-03
 Sigmas   :   1.525448E-02   2.866018E-02   2.657409E-02   2.549527E-02   2.405586E-02   2.288406E-02
 Shift/esd:           0.01           0.01           0.01           0.01           0.01           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.256516E-01   4.008864E-02   1.603155E-02  -6.033769E-02  -1.360849E-02   1.646855E-02
 Sigmas   :   2.137981E-02   2.052005E-02   1.912767E-02   1.748992E-02   1.322885E-02   9.159970E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:37 2013 Page  12


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 704:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:37 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  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040   0.985
 Powder totals     3830  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 705 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7564E+04 ( 6.1514E+02)
 Reduced CHI**2 =  15.08     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7375
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1468E-02      2.83

 The value of the determinant is  1.2946*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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.32387                                                                                                       
 Sigmas   :   0.158335                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947663E+00  -5.737014E-01   1.246638E-01  -3.293118E-01  -3.511246E-03   1.722506E-03
 Sigmas   :   1.525449E-02   2.866020E-02   2.657411E-02   2.549529E-02   2.405588E-02   2.288408E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.256514E-01   4.008842E-02   1.603132E-02  -6.033787E-02  -1.360862E-02   1.646850E-02
 Sigmas   :   2.137982E-02   2.052005E-02   1.912767E-02   1.748993E-02   1.322885E-02   9.159971E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:38 2013 Page  14


 CPU times for matrix build     0.67 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 705:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:38 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  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040   0.985
 Powder totals     3830  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 706 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7564E+04 ( 6.1514E+02)
 Reduced CHI**2 =  15.08     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7375
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1468E-02      2.83

 The value of the determinant is  1.2946*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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.32387                                                                                                       
 Sigmas   :   0.158335                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947663E+00  -5.737014E-01   1.246638E-01  -3.293118E-01  -3.511236E-03   1.722513E-03
 Sigmas   :   1.525448E-02   2.866019E-02   2.657411E-02   2.549528E-02   2.405588E-02   2.288407E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.256514E-01   4.008842E-02   1.603133E-02  -6.033785E-02  -1.360860E-02   1.646851E-02
 Sigmas   :   2.137982E-02   2.052005E-02   1.912767E-02   1.748993E-02   1.322885E-02   9.159971E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:39 2013 Page  16


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 706:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:39 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  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040   0.985
 Powder totals     3830  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 707 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7564E+04 ( 6.1514E+02)
 Reduced CHI**2 =  15.08     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7375
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1468E-02      2.83

 The value of the determinant is  1.2946*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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.32387                                                                                                       
 Sigmas   :   0.158335                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947663E+00  -5.737015E-01   1.246638E-01  -3.293118E-01  -3.511307E-03   1.722440E-03
 Sigmas   :   1.525449E-02   2.866019E-02   2.657411E-02   2.549528E-02   2.405588E-02   2.288407E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.256513E-01   4.008835E-02   1.603127E-02  -6.033790E-02  -1.360863E-02   1.646849E-02
 Sigmas   :   2.137982E-02   2.052005E-02   1.912767E-02   1.748993E-02   1.322885E-02   9.159971E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:39 2013 Page  18


 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 707:       0.00 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:39 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  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040   0.985
 Powder totals     3830  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 708 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7564E+04 ( 6.1514E+02)
 Reduced CHI**2 =  15.08     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7375
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1468E-02      2.83

 The value of the determinant is  1.2946*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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.32387                                                                                                       
 Sigmas   :   0.158335                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947663E+00  -5.737014E-01   1.246638E-01  -3.293117E-01  -3.511234E-03   1.722535E-03
 Sigmas   :   1.525449E-02   2.866019E-02   2.657411E-02   2.549528E-02   2.405588E-02   2.288407E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.256514E-01   4.008847E-02   1.603137E-02  -6.033783E-02  -1.360859E-02   1.646851E-02
 Sigmas   :   2.137982E-02   2.052005E-02   1.912767E-02   1.748993E-02   1.322885E-02   9.159971E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:40 2013 Page  20


 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 708:       0.00 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:40 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  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040   0.985
 Powder totals     3830  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 709 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7564E+04 ( 6.1514E+02)
 Reduced CHI**2 =  15.08     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7375
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1468E-02      2.83

 The value of the determinant is  1.2946*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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.32387                                                                                                       
 Sigmas   :   0.158335                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947663E+00  -5.737014E-01   1.246638E-01  -3.293117E-01  -3.511222E-03   1.722530E-03
 Sigmas   :   1.525449E-02   2.866019E-02   2.657411E-02   2.549528E-02   2.405588E-02   2.288407E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.256514E-01   4.008844E-02   1.603136E-02  -6.033782E-02  -1.360857E-02   1.646852E-02
 Sigmas   :   2.137982E-02   2.052005E-02   1.912767E-02   1.748993E-02   1.322885E-02   9.159971E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:41 2013 Page  22


 CPU times for matrix build     0.64 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 709:       0.00 Time:    0.64 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:41 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  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040   0.985
 Powder totals     3830  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 710 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7564E+04 ( 6.1514E+02)
 Reduced CHI**2 =  15.08     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7375
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1468E-02      2.83

 The value of the determinant is  1.2946*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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.32387                                                                                                       
 Sigmas   :   0.158335                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947664E+00  -5.737014E-01   1.246639E-01  -3.293117E-01  -3.511171E-03   1.722568E-03
 Sigmas   :   1.525449E-02   2.866019E-02   2.657411E-02   2.549529E-02   2.405589E-02   2.288408E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.256514E-01   4.008845E-02   1.603135E-02  -6.033785E-02  -1.360861E-02   1.646851E-02
 Sigmas   :   2.137983E-02   2.052006E-02   1.912768E-02   1.748993E-02   1.322885E-02   9.159971E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:42 2013 Page  24


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 710:       0.00 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:42 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  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040   0.985
 Powder totals     3830  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 711 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7564E+04 ( 6.1514E+02)
 Reduced CHI**2 =  15.08     for   13 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7375
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1468E-02      2.83

 The value of the determinant is  1.2946*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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.32387                                                                                                       
 Sigmas   :   0.158335                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947664E+00  -5.737011E-01   1.246641E-01  -3.293115E-01  -3.511013E-03   1.722754E-03
 Sigmas   :   1.525449E-02   2.866020E-02   2.657411E-02   2.549528E-02   2.405588E-02   2.288407E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.256517E-01   4.008870E-02   1.603160E-02  -6.033764E-02  -1.360847E-02   1.646856E-02
 Sigmas   :   2.137982E-02   2.052005E-02   1.912767E-02   1.748993E-02   1.322885E-02   9.159971E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:42 2013 Page  26


 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 711:       0.00 Time:    0.66 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_35TNS_ONE.EXP as SOD_35TNS_ONE.O05
----------------------------------------------

1Sodalite                                                                    Version        Apr 30 10:56:58 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_35TNS_ONE.EXP
 The last history record is :
     HSTRY305 EXPGUI 1175 1177 (1 changes) -- 04/30/13 10:56:57                  
 Maximum number of cycles is   10
 Marquardt factor for matrix inversion =  1.00
 Convergence for Sum(shift/esd)**2 less than   0.01
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:58 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 10:56:58 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 2.1   0
 O-2     2 O1         24    1    1.0000   0 0.1495   0 0.1416   0 0.4409   0 0.7   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 2.1   0
 BR      4 Br1         2   23    1.0000   0 0.0000   0 0.0000   0 0.0000   014.9   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1835   0 0.1835   0 0.1835   0 2.7   0

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

 The equivalent positions are:

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

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

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

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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:58 2013 Page   4


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

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

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

 The equivalent positions are:

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

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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 6.5   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   010.9   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO
                       LNCN   2 1  5X     1.0000 1  5Y     1.0000 1  5Z     1.0000
 Parameter missing - 1  5X   
 Parameter missing - 1  5Y   
 Parameter missing - 1  5Z   

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    8.824546   8.824546   8.824546   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.28415E-02   1   1.28415E-02   2   1.28415E-02   3  -3.12509E-10   0  -3.12509E-10   0  -3.12509E-10   0
 Constr. :          1.000  1          1.000  1          1.000  1          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.886379   4.886379   4.886379   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.736235   4.736235  12.929983   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.586608   3.586608   5.170061   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:58 2013 Page   5


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

 Phase/element fractions for phase no.  2

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

 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    7.3239       4
 Dmp/Cnst:    0     1.000  2

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:58 2013 Page   6

 Extinction coefficients for phase no.  2:

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:58 2013 Page   7


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

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

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

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.19477E+01   5-0.57370E+00   6 0.12466E+00   7-0.32931E+00   8-0.35110E-02   9 0.17228E-02   A
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.12565E+00   B 0.40089E-01   C 0.16032E-01   D-0.60338E-01   E-0.13609E-01   F 0.16469E-01  10

 The constraint matrix has     16 terms
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:58 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  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040   0.985
 Powder totals     3830  57564.     0.1109 0.1041 0.3042 0.2368 0.0000 0.0000     0   0.040

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 712 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7564E+04 ( 6.1524E+02)
 Reduced CHI**2 =  15.08     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7374
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1468E-02      2.83

 The value of the determinant is  1.2932*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:  2.557gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.34036                                                                                                       
 Sigmas   :   0.158408                                                                                                       
 Shift/esd:       0.10                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.823043  8.823043  8.823043    90.000    90.000    90.000     686.839
 Sigmas   :  0.000742  0.000742  0.000742     0.000     0.000     0.000       0.173
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     49.17
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:59 2013 Page   9


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947815E+00  -5.732126E-01   1.248089E-01  -3.293176E-01  -3.503925E-03   1.486582E-03
 Sigmas   :   1.525652E-02   2.866419E-02   2.657759E-02   2.549859E-02   2.405899E-02   2.288710E-02
 Shift/esd:           0.01           0.02           0.01           0.00           0.00          -0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.253470E-01   4.014276E-02   1.636782E-02  -5.982406E-02  -1.303903E-02   1.691214E-02
 Sigmas   :   2.138272E-02   2.052272E-02   1.913034E-02   1.749266E-02   1.323132E-02   9.161826E-03
 Shift/esd:          -0.01           0.00           0.02           0.03           0.04           0.05
 Background coef. sum(shift/error)**2 :      0.01

 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 712:      16.41 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:59 2013 Page  10


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  57352.     0.1107 0.1039 0.3022 0.2364 0.0000 0.0000     0   0.040   0.984
 Powder totals     3830  57352.     0.1107 0.1039 0.3022 0.2364 0.0000 0.0000     0   0.040

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 713 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7352E+04 ( 6.1281E+02)
 Reduced CHI**2 =  15.03     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7379
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1467E-02      2.83

 The value of the determinant is  1.2933*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:  2.558gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.36499                                                                                                       
 Sigmas   :   0.158271                                                                                                       
 Shift/esd:       0.16                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.821957  8.821957  8.821957    90.000    90.000    90.000     686.586
 Sigmas   :  0.000738  0.000738  0.000738     0.000     0.000     0.000       0.172
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     25.96
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:59 2013 Page  11


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947588E+00  -5.732266E-01   1.248520E-01  -3.293554E-01  -3.393347E-03   1.514768E-03
 Sigmas   :   1.522817E-02   2.861119E-02   2.652859E-02   2.545158E-02   2.401464E-02   2.284485E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.252506E-01   3.999829E-02   1.617092E-02  -5.998060E-02  -1.302395E-02   1.700027E-02
 Sigmas   :   2.134333E-02   2.048485E-02   1.909471E-02   1.745981E-02   1.320656E-02   9.144885E-03
 Shift/esd:           0.00          -0.01          -0.01          -0.01           0.00           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.66 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 713:       8.68 Time:    0.66 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:56:59 2013 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  57240.     0.1106 0.1038 0.3007 0.2362 0.0000 0.0000     0   0.041   0.984
 Powder totals     3830  57240.     0.1106 0.1038 0.3007 0.2362 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 714 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7240E+04 ( 6.1153E+02)
 Reduced CHI**2 =  15.00     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7380
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1467E-02      2.83

 The value of the determinant is  1.2934*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:  2.559gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.37811                                                                                                       
 Sigmas   :   0.158204                                                                                                       
 Shift/esd:       0.08                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.821174  8.821174  8.821174    90.000    90.000    90.000     686.403
 Sigmas   :  0.000734  0.000734  0.000734     0.000     0.000     0.000       0.171
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     13.64
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:00 2013 Page  13


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947477E+00  -5.732219E-01   1.248797E-01  -3.293738E-01  -3.336650E-03   1.519783E-03
 Sigmas   :   1.521322E-02   2.858330E-02   2.650280E-02   2.542683E-02   2.399128E-02   2.282259E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.251847E-01   3.991887E-02   1.607600E-02  -6.004407E-02  -1.299378E-02   1.706414E-02
 Sigmas   :   2.132258E-02   2.046493E-02   1.907595E-02   1.744246E-02   1.319348E-02   9.135969E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 714:       4.55 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:00 2013 Page  14


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  57182.     0.1105 0.1037 0.2998 0.2361 0.0000 0.0000     0   0.041   0.983
 Powder totals     3830  57182.     0.1105 0.1037 0.2998 0.2361 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 715 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7182E+04 ( 6.1087E+02)
 Reduced CHI**2 =  14.98     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7380
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1467E-02      2.83

 The value of the determinant is  1.2935*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:  2.560gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.38511                                                                                                       
 Sigmas   :   0.158173                                                                                                       
 Shift/esd:       0.04                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.820608  8.820608  8.820608    90.000    90.000    90.000     686.271
 Sigmas   :  0.000732  0.000732  0.000732     0.000     0.000     0.000       0.171
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      7.15
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:01 2013 Page  15


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947424E+00  -5.732101E-01   1.248986E-01  -3.293815E-01  -3.307216E-03   1.516079E-03
 Sigmas   :   1.520539E-02   2.856870E-02   2.648933E-02   2.541390E-02   2.397909E-02   2.281096E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.251398E-01   3.987522E-02   1.603234E-02  -6.006406E-02  -1.296212E-02   1.711035E-02
 Sigmas   :   2.131176E-02   2.045454E-02   1.906613E-02   1.743334E-02   1.318662E-02   9.131311E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.01
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 715:       2.39 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:01 2013 Page  16


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  57152.     0.1105 0.1037 0.2993 0.2360 0.0000 0.0000     0   0.041   0.983
 Powder totals     3830  57152.     0.1105 0.1037 0.2993 0.2360 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 716 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7152E+04 ( 6.1052E+02)
 Reduced CHI**2 =  14.98     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7381
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1467E-02      2.83

 The value of the determinant is  1.2935*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:  2.560gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.38888                                                                                                       
 Sigmas   :   0.158159                                                                                                       
 Shift/esd:       0.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.820199  8.820199  8.820199    90.000    90.000    90.000     686.175
 Sigmas   :  0.000731  0.000731  0.000731     0.000     0.000     0.000       0.171
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.76
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:01 2013 Page  17


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947401E+00  -5.731971E-01   1.249114E-01  -3.293843E-01  -3.291832E-03   1.509723E-03
 Sigmas   :   1.520128E-02   2.856109E-02   2.648232E-02   2.540718E-02   2.397277E-02   2.280493E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.251086E-01   3.985051E-02   1.601392E-02  -6.006454E-02  -1.293368E-02   1.714390E-02
 Sigmas   :   2.130617E-02   2.044916E-02   1.906101E-02   1.742856E-02   1.318302E-02   9.128888E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 716:       1.25 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:01 2013 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  57136.     0.1105 0.1037 0.2989 0.2359 0.0000 0.0000     0   0.041   0.983
 Powder totals     3830  57136.     0.1105 0.1037 0.2989 0.2359 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 717 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7136E+04 ( 6.1034E+02)
 Reduced CHI**2 =  14.97     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7383
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1467E-02      2.83

 The value of the determinant is  1.2935*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:  2.561gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.39095                                                                                                       
 Sigmas   :   0.158154                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.819903  8.819903  8.819903    90.000    90.000    90.000     686.106
 Sigmas   :  0.000730  0.000730  0.000730     0.000     0.000     0.000       0.170
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.97
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:02 2013 Page  19


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947391E+00  -5.731855E-01   1.249204E-01  -3.293849E-01  -3.283713E-03   1.503143E-03
 Sigmas   :   1.519913E-02   2.855711E-02   2.647863E-02   2.540364E-02   2.396942E-02   2.280173E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.250867E-01   3.983635E-02   1.600738E-02  -6.005793E-02  -1.291044E-02   1.716820E-02
 Sigmas   :   2.130320E-02   2.044631E-02   1.905830E-02   1.742602E-02   1.318111E-02   9.127610E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 717:       0.66 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:02 2013 Page  20


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  57128.     0.1105 0.1036 0.2987 0.2358 0.0000 0.0000     0   0.041   0.983
 Powder totals     3830  57128.     0.1105 0.1036 0.2987 0.2358 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 718 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7128E+04 ( 6.1025E+02)
 Reduced CHI**2 =  14.97     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7384
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1467E-02      2.83

 The value of the determinant is  1.2935*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:  2.561gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.39208                                                                                                       
 Sigmas   :   0.158153                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.819689  8.819689  8.819689    90.000    90.000    90.000     686.056
 Sigmas   :  0.000730  0.000730  0.000730     0.000     0.000     0.000       0.170
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.04
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:03 2013 Page  21


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947389E+00  -5.731759E-01   1.249265E-01  -3.293847E-01  -3.279842E-03   1.497107E-03
 Sigmas   :   1.519804E-02   2.855510E-02   2.647679E-02   2.540188E-02   2.396776E-02   2.280015E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.250712E-01   3.982812E-02   1.600645E-02  -6.004912E-02  -1.289197E-02   1.718588E-02
 Sigmas   :   2.130173E-02   2.044491E-02   1.905695E-02   1.742471E-02   1.318013E-02   9.126964E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 718:       0.35 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:03 2013 Page  22


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  57124.     0.1105 0.1036 0.2985 0.2358 0.0000 0.0000     0   0.041   0.983
 Powder totals     3830  57124.     0.1105 0.1036 0.2985 0.2358 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 719 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7124E+04 ( 6.1020E+02)
 Reduced CHI**2 =  14.97     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7385
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1466E-02      2.83

 The value of the determinant is  1.2934*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:  2.561gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.39272                                                                                                       
 Sigmas   :   0.158154                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.819533  8.819533  8.819533    90.000    90.000    90.000     686.020
 Sigmas   :  0.000730  0.000730  0.000730     0.000     0.000     0.000       0.170
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.55
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:03 2013 Page  23


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947389E+00  -5.731680E-01   1.249312E-01  -3.293838E-01  -3.277367E-03   1.492644E-03
 Sigmas   :   1.519745E-02   2.855402E-02   2.647581E-02   2.540093E-02   2.396688E-02   2.279930E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.250604E-01   3.982333E-02   1.600765E-02  -6.004098E-02  -1.287811E-02   1.719857E-02
 Sigmas   :   2.130095E-02   2.044415E-02   1.905621E-02   1.742400E-02   1.317960E-02   9.126623E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 719:       0.18 Time:    0.67 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:03 2013 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  57122.     0.1105 0.1036 0.2984 0.2357 0.0000 0.0000     0   0.041   0.983
 Powder totals     3830  57122.     0.1105 0.1036 0.2984 0.2357 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 720 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7122E+04 ( 6.1017E+02)
 Reduced CHI**2 =  14.97     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7386
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1466E-02      2.83

 The value of the determinant is  1.2934*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:  2.561gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.39309                                                                                                       
 Sigmas   :   0.158155                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.819421  8.819421  8.819421    90.000    90.000    90.000     685.994
 Sigmas   :  0.000729  0.000729  0.000729     0.000     0.000     0.000       0.170
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.29
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:04 2013 Page  25


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947390E+00  -5.731625E-01   1.249341E-01  -3.293835E-01  -3.276449E-03   1.488652E-03
 Sigmas   :   1.519715E-02   2.855348E-02   2.647530E-02   2.540044E-02   2.396639E-02   2.279883E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.250523E-01   3.981999E-02   1.600920E-02  -6.003424E-02  -1.286768E-02   1.720778E-02
 Sigmas   :   2.130052E-02   2.044375E-02   1.905582E-02   1.742362E-02   1.317931E-02   9.126438E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 720:       0.10 Time:    0.69 sec
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:04 2013 Page  26


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  57121.     0.1105 0.1036 0.2983 0.2357 0.0000 0.0000     0   0.041   0.983
 Powder totals     3830  57121.     0.1105 0.1036 0.2983 0.2357 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 721 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.7121E+04 ( 6.1016E+02)
 Reduced CHI**2 =  14.97     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1054 R(F**2) =  0.7387
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1466E-02      2.83

 The value of the determinant is  1.2934*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:  2.561gm/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: 11.796gm/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:  4.044gm/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:  6.153gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    7.39330                                                                                                       
 Sigmas   :   0.158156                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  8.819339  8.819339  8.819339    90.000    90.000    90.000     685.975
 Sigmas   :  0.000729  0.000729  0.000729     0.000     0.000     0.000       0.170
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.15
1Sodalite                                                           GENLES   Version Win32  Apr 30 10:57:05 2013 Page  27


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   1.947392E+00  -5.731580E-01   1.249364E-01  -3.293827E-01  -3.275664E-03   1.486087E-03
 Sigmas   :   1.519696E-02   2.855315E-02   2.647501E-02   2.540017E-02   2.396614E-02   2.279859E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :   1.250470E-01   3.981841E-02   1.601132E-02  -6.002849E-02  -1.285973E-02   1.721450E-02
 Sigmas   :   2.130030E-02   2.044355E-02   1.905562E-02   1.742342E-02   1.317916E-02   9.126348E-03
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.69 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 721:       0.05 Time:    0.69 sec
