1Sodalite                                                                    Version        Oct 29 21:12:20 2012 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Tue Oct 23 19:29:17 2012         |
           |---------------------------------------------------------|

        |---------------------------------------------------------------|
        |            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 :
     HSTRY227 GENLES  Win32  Oct 29 21:08:55 2012 Sdsq= 0.197E+06 S/E=  18.1     
 Data for bank  1 read from file PRL77458_77459_77460-0.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  3 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   16.2870   17.3140   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   0.0549
 Histogram no.  1 on file SOD_60TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.02 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  = 10.170850 10.170850 10.170850  angles =    90.000    90.000    90.000
  volume =    1052.136
 Lattice parameters for phase 2 are:
  a,b,c  =  4.878232  4.878232  4.878232  angles =    90.000    90.000    90.000
  volume =     116.088
 Lattice parameters for phase 3 are:
  a,b,c  =  4.735998  4.735998 12.936286  angles =    90.000    90.000   120.000
  volume =     251.283
 Lattice parameters for phase 4 are:
  a,b,c  =  3.586949  3.586949  5.165766  angles =    90.000    90.000    90.000
  volume =      66.464
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.778075E+06  -0.115958E+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   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02   0.745081E+01   0.000000E+00   0.696099E+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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.252440E+03  -0.276470E+02   0.000000E+00   0.211355E+02
    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

 Profile function  3 for phase no. 4 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.486134E+02   0.745081E+01   0.000000E+00   0.453494E+02
    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   0.1229 for phase 1
 Minimum d-spacing used to generate reflections   0.3938 for phase 2
 Minimum d-spacing used to generate reflections   0.3655 for phase 3
 Minimum d-spacing used to generate reflections   0.3418 for phase 4
 Minimum d-spacing used to generate reflections   0.3126 for phase 1
 Minimum d-spacing used to generate reflections   0.9447 for phase 2
 Minimum d-spacing used to generate reflections   0.8786 for phase 3
 Minimum d-spacing used to generate reflections   0.8165 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is *****
 Number of reflections generated for phase 1 is 50904
 Number of reflections generated for phase 2 is    76
 Number of reflections generated for phase 3 is   600
 Number of reflections generated for phase 4 is   501
 Total number of reflections generated for all phases is 52081
 CPU time =   0.41 sec. to generate reflections.
 CPU time =   4.65 sec. to locate reflection limits.
 Some peaks are more than 500 profile points wide - 
 check your profile coefficients for histogram  1
 CPU time =   0.31 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is 9220
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Oct 29 21:12:34 2012 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 Oct 23 19:29:17 2012       |
             |----------------------------------------------------|

        |---------------------------------------------------------------|
        |            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_60TNS_FL.EXP
 The last history record is :
     HSTRY228 POWPREF Win32  Oct 29 21:12:20 2012                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:12:34 2012 Page   2


 The atomic and magnetic scattering factors for  7 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
 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
 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

 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 
 
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:12:34 2012 Page   3


 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 3.4   0
 O-2     2 O1         24    1    1.0000   0 0.1521   0 0.1405   0 0.4427   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.4   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1806   0 0.1806   0 0.1806   0 2.6   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 2.3   1

 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 
 

 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 0.3537   2 0.0   3
 O       2 O          18 2(100)  1.0000   0 0.3062   4 0.0000   0 0.2500   0-0.1   5

 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 
 
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:12:34 2012 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
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 3.7   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.9   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
   10.170850  10.170850  10.170850   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   :   9.66686E-03   8   9.66686E-03   9   9.66686E-03   A  -2.35252E-10   0  -2.35252E-10   0  -2.35252E-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   
    4.878232   4.878232   4.878232   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   :   4.20218E-02   B   4.20218E-02   C   4.20218E-02   D  -1.02264E-09   0  -1.02264E-09   0  -1.02264E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.735998   4.735998  12.936286   90.0000   90.0000  120.0000
 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   :   5.94451E-02   E   5.94451E-02   F   5.97559E-03  10   5.94451E-02  11  -7.94432E-10   0  -7.94432E-10   0
 Constr. :          1.000  3          1.000  3          1.000  4          1.000  3          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.586949   3.586949   5.165766   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   :   7.77230E-02  12   7.77230E-02  13   3.74740E-02  14  -1.89146E-09   0  -1.31337E-09   0  -1.31337E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 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  Oct 29 21:12:34 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    103.72      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    614.31      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    1393.0      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.26753E-01  18
 Dmp/Cnst:    0     1.000 10

 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  Oct 29 21:12:34 2012 Page   6

 Extinction coefficients for phase no.  2:

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 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.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:12:34 2012 Page   7


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

 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

 Preferred orientation coeffs. for phase no.  2 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

 Preferred orientation coeffs. for phase no.  3 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  4 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  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 7.781E+05  19-1.160E+00   0 0.000E+00   0 0.000E+00  1D
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      0.000  0      0.000  0      1.000 15
 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
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:12:34 2012 Page   8


 Profile coeff. for function type  3, phase no.  2 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 1.000E+01  1A 7.451E+00   0 0.000E+00   0 6.961E+00  1E
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 12      0.000  0      0.000  0      1.000 16
 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

 Profile coeff. for function type  3, phase no.  3 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 2.524E+02  1B-2.765E+01   0 0.000E+00   0 2.114E+01  1F
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 13      0.000  0      0.000  0      1.000 17
 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

 Profile coeff. for function type  3, phase no.  4 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 4.861E+01  1C 7.451E+00   0 0.000E+00   0 4.535E+01  20
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 14      0.000  0      0.000  0      1.000 18
 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.  : 0.83262E+00  21-0.55489E+00  22 0.29780E+00  23-0.10952E+00  24 0.79545E-01  25-0.22482E-01  26
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.41709E-01  27 0.13149E-01  28 0.27579E-01  29 0.83485E-02  2A

 The constraint matrix has     42 terms
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:12:34 2012 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  3729  96823.     0.2797 0.2422 0.5836 0.4497 0.0000 0.0000     0   0.016   0.000
 Powder totals     3729  96823.     0.2797 0.2422 0.5836 0.4497 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.917 < DWd < 2.083
 Cycle 586 There were   3729 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.6823E+04 ( 1.0835E+03)
 Reduced CHI**2 =  26.21     for   35 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

   35 Columns of the    35 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  1UISO was not refined
         Variable 3  2X    was not refined
         Variable 3  2UISO was not refined
         Variable 4  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 1   RM11 was not refined
         Variable 2   RM11 was not refined
         Variable 3   RM11 was not refined
         Variable 3   RM33 was not refined
         Variable 4   RM11 was not refined
         Variable 4   RM33 was not refined
         Variable 2  1PHFR was not refined
         Variable 3  1PHFR was not refined
         Variable 4  1PHFR was not refined
         Variable    1HSCL was not refined
         Variable 1  1PF 5 was not refined
         Variable 2  1PF 5 was not refined
         Variable 3  1PF 5 was not refined
         Variable 4  1PF 5 was not refined
         Variable 1  1PF 8 was not refined
         Variable 2  1PF 8 was not refined
         Variable 3  1PF 8 was not refined
         Variable 4  1PF 8 was not refined
         Variable    1BK 1 was not refined
         Variable    1BK 2 was not refined
         Variable    1BK 3 was not refined
         Variable    1BK 4 was not refined
         Variable    1BK 5 was not refined
         Variable    1BK 6 was not refined
         Variable    1BK 7 was not refined
         Variable    1BK 8 was not refined
         Variable    1BK 9 was not refined
         Variable    1BK10 was not refined

 The value of the determinant is 10.0000*10.0**(    -1)
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:12:34 2012 Page  10


 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:   898.304, density:  1.418gm/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
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.320
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.855gm/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
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353711    0.026
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306153  0.000000  0.250000   -0.122
             Sigmas  :        0.000000                             
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.043gm/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
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.681
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.922
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.157gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.11146E-02                                                                                                   
 Sigmas   :    0.00000                                                                                                       
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:12:34 2012 Page  11


 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    103.720                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.10666                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    614.310                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.46629                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1393.00                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.42593                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.267530E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 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    : 10.170850 10.170850 10.170850    90.000    90.000    90.000    1052.136
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.878232  4.878232  4.878232    90.000    90.000    90.000     116.088
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.735998  4.735998 12.936286    90.000    90.000   120.000     251.283
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586949  3.586949  5.165766    90.000    90.000    90.000      66.464
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:12:34 2012 Page  12


 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.781E+05 -1.160E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  6.961E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.524E+02 -2.765E+01  0.000E+00  2.114E+01  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.861E+01  7.451E+00  0.000E+00  4.535E+01  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Oct 29 21:12:34 2012 Page  13


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.326160E-01  -5.548900E-01   2.978030E-01  -1.095240E-01   7.954490E-02  -2.248180E-02
 Sigmas   :   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   4.170930E-02   1.314930E-02   2.757920E-02   8.348490E-03
 Sigmas   :   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 586:       0.00 Time:    0.03 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_60TNS_FL.EXP as SOD_60TNS_FL.O02
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 15:50:02 2012 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Tue Nov 01 21:34:33 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 :
     HSTRY230 EXPGUI 1175 1177 (4 changes) -- 11/12/12 15:50:02                  
 Data for bank  1 read from file PRL77458_77459_77460-0.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   0.0555
 Histogram no.  1 on file SOD_60TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.02 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  = 10.170850 10.170850 10.170850  angles =    90.000    90.000    90.000
  volume =    1052.136
 Lattice parameters for phase 2 are:
  a,b,c  =  4.878232  4.878232  4.878232  angles =    90.000    90.000    90.000
  volume =     116.088
 Lattice parameters for phase 3 are:
  a,b,c  =  4.735998  4.735998 12.936286  angles =    90.000    90.000   120.000
  volume =     251.283
 Lattice parameters for phase 4 are:
  a,b,c  =  3.586949  3.586949  5.165766  angles =    90.000    90.000    90.000
  volume =      66.464
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.778075E+06  -0.115958E+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   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02   0.745081E+01   0.000000E+00   0.696099E+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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.252440E+03  -0.276470E+02   0.000000E+00   0.211355E+02
    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

 Profile function  3 for phase no. 4 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.486134E+02   0.745081E+01   0.000000E+00   0.453494E+02
    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   0.1229 for phase 1
 Minimum d-spacing used to generate reflections   0.3938 for phase 2
 Minimum d-spacing used to generate reflections   0.3655 for phase 3
 Minimum d-spacing used to generate reflections   0.3418 for phase 4
 Minimum d-spacing used to generate reflections   0.3126 for phase 1
 Minimum d-spacing used to generate reflections   0.9447 for phase 2
 Minimum d-spacing used to generate reflections   0.8786 for phase 3
 Minimum d-spacing used to generate reflections   0.8165 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is *****
 Number of reflections generated for phase 1 is 50904
 Number of reflections generated for phase 2 is    76
 Number of reflections generated for phase 3 is   600
 Number of reflections generated for phase 4 is   501
 Total number of reflections generated for all phases is 52081
 CPU time =   0.64 sec. to generate reflections.
 CPU time =   5.75 sec. to locate reflection limits.
 Some peaks are more than 500 profile points wide - 
 check your profile coefficients for histogram  1
 CPU time =   0.50 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is 9215
 CPU time =   0.02 sec. to update file 

----------------------------------------------
     Archiving SOD_60TNS_FL.EXP as SOD_60TNS_FL.O03
----------------------------------------------

1Sodalite                                                                    Version        Nov 12 15:50:34 2012 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Tue Nov 01 21:34:33 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 :
     HSTRY232 EXPGUI 1175 1177 (14 changes) -- 11/12/12 15:50:34                 
 Data for bank  1 read from file PRL77458_77459_77460-0.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   0.0555
 Histogram no.  1 on file SOD_60TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.02 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  = 10.170850 10.170850 10.170850  angles =    90.000    90.000    90.000
  volume =    1052.136
 Lattice parameters for phase 2 are:
  a,b,c  =  4.878232  4.878232  4.878232  angles =    90.000    90.000    90.000
  volume =     116.088
 Lattice parameters for phase 3 are:
  a,b,c  =  4.735998  4.735998 12.936286  angles =    90.000    90.000   120.000
  volume =     251.283
 Lattice parameters for phase 4 are:
  a,b,c  =  3.586949  3.586949  5.165766  angles =    90.000    90.000    90.000
  volume =      66.464
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.778075E+06  -0.115958E+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   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02   0.745081E+01   0.000000E+00   0.696099E+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

 Profile function  3 for phase no. 3 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.252440E+03  -0.276470E+02   0.000000E+00   0.211355E+02
    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

 Profile function  3 for phase no. 4 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.486134E+02   0.745081E+01   0.000000E+00   0.453494E+02
    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   0.1229 for phase 1
 Minimum d-spacing used to generate reflections   0.3938 for phase 2
 Minimum d-spacing used to generate reflections   0.3655 for phase 3
 Minimum d-spacing used to generate reflections   0.3418 for phase 4
 Minimum d-spacing used to generate reflections   0.3126 for phase 1
 Minimum d-spacing used to generate reflections   0.9447 for phase 2
 Minimum d-spacing used to generate reflections   0.8786 for phase 3
 Minimum d-spacing used to generate reflections   0.8165 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is *****
 Number of reflections generated for phase 1 is 50904
 Number of reflections generated for phase 2 is    76
 Number of reflections generated for phase 3 is   600
 Number of reflections generated for phase 4 is   501
 Total number of reflections generated for all phases is 52081
 CPU time =   0.66 sec. to generate reflections.
 CPU time =   5.72 sec. to locate reflection limits.
 Some peaks are more than 500 profile points wide - 
 check your profile coefficients for histogram  1
 CPU time =   0.52 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is 9215
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Nov 12 15:50:51 2012 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 21:34:33 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_60TNS_FL.EXP
 The last history record is :
     HSTRY233 POWPREF Win32  Nov 12 15:50:34 2012                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:50:51 2012 Page   2


 The atomic and magnetic scattering factors for  7 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
 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
 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

 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 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:50:51 2012 Page   3


 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 3.4   0
 O-2     2 O1         24    1    1.0000   0 0.1521   0 0.1405   0 0.4427   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.4   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1806   0 0.1806   0 0.1806   0 2.6   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 2.3   1

 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 
 

 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 0.3537   2 0.0   3
 O       2 O          18 2(100)  1.0000   0 0.3062   4 0.0000   0 0.2500   0-0.1   5

 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 
 
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:50:51 2012 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
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 3.7   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.9   7
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
   10.170850  10.170850  10.170850   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   :   9.66686E-03   8   9.66686E-03   9   9.66686E-03   A  -2.35252E-10   0  -2.35252E-10   0  -2.35252E-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   
    4.878232   4.878232   4.878232   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   :   4.20218E-02   B   4.20218E-02   C   4.20218E-02   D  -1.02264E-09   0  -1.02264E-09   0  -1.02264E-09   0
 Constr. :          1.000  2          1.000  2          1.000  2          0.000  0          0.000  0          0.000  0

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.735998   4.735998  12.936286   90.0000   90.0000  120.0000
 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   :   5.94451E-02   E   5.94451E-02   F   5.97559E-03  10   5.94451E-02  11  -7.94432E-10   0  -7.94432E-10   0
 Constr. :          1.000  3          1.000  3          1.000  4          1.000  3          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.586949   3.586949   5.165766   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   :   7.77230E-02  12   7.77230E-02  13   3.74740E-02  14  -1.89146E-09   0  -1.31337E-09   0  -1.31337E-09   0
 Constr. :          1.000  5          1.000  5          1.000  6          0.000  0          0.000  0          0.000  0

 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  Nov 12 15:50:51 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:   0.10000      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:   0.10000      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:   0.10000      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.26753E-01  18
 Dmp/Cnst:    0     1.000 10

 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      0.90   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  Nov 12 15:50:51 2012 Page   6

 Extinction coefficients for phase no.  2:

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

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 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.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:50:51 2012 Page   7


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

 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

 Preferred orientation coeffs. for phase no.  2 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

 Preferred orientation coeffs. for phase no.  3 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Preferred orientation coeffs. for phase no.  4 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 0.0  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 7.781E+05  19-1.160E+00   0 0.000E+00   0 0.000E+00  1D
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      0.000  0      0.000  0      1.000 15
 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
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:50:51 2012 Page   8


 Profile coeff. for function type  3, phase no.  2 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 1.000E+01  1A 7.451E+00   0 0.000E+00   0 6.961E+00  1E
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 12      0.000  0      0.000  0      1.000 16
 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

 Profile coeff. for function type  3, phase no.  3 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 2.524E+02  1B-2.765E+01   0 0.000E+00   0 2.114E+01  1F
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 13      0.000  0      0.000  0      1.000 17
 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

 Profile coeff. for function type  3, phase no.  4 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 4.861E+01  1C 7.451E+00   0 0.000E+00   0 4.535E+01  20
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 14      0.000  0      0.000  0      1.000 18
 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.  : 0.83262E+00  21-0.55489E+00  22 0.29780E+00  23-0.10952E+00  24 0.79545E-01  25-0.22482E-01  26
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.41709E-01  27 0.13149E-01  28 0.27579E-01  29 0.83485E-02  2A

 The constraint matrix has     42 terms
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:50:51 2012 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  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016   0.000
 Powder totals     3830  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.918 < DWd < 2.082
 Cycle 587 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.8834E+04 ( 1.0909E+03)
 Reduced CHI**2 =  26.04     for   35 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

   35 Columns of the    35 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  1UISO was not refined
         Variable 3  2X    was not refined
         Variable 3  2UISO was not refined
         Variable 4  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 1   RM11 was not refined
         Variable 2   RM11 was not refined
         Variable 3   RM11 was not refined
         Variable 3   RM33 was not refined
         Variable 4   RM11 was not refined
         Variable 4   RM33 was not refined
         Variable 2  1PHFR was not refined
         Variable 3  1PHFR was not refined
         Variable 4  1PHFR was not refined
         Variable    1HSCL was not refined
         Variable 1  1PF 5 was not refined
         Variable 2  1PF 5 was not refined
         Variable 3  1PF 5 was not refined
         Variable 4  1PF 5 was not refined
         Variable 1  1PF 8 was not refined
         Variable 2  1PF 8 was not refined
         Variable 3  1PF 8 was not refined
         Variable 4  1PF 8 was not refined
         Variable    1BK 1 was not refined
         Variable    1BK 2 was not refined
         Variable    1BK 3 was not refined
         Variable    1BK 4 was not refined
         Variable    1BK 5 was not refined
         Variable    1BK 6 was not refined
         Variable    1BK 7 was not refined
         Variable    1BK 8 was not refined
         Variable    1BK 9 was not refined
         Variable    1BK10 was not refined

 The value of the determinant is 10.0000*10.0**(    -1)
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:50:51 2012 Page  10


 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:   898.304, density:  1.418gm/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
 PB    (  1) Values  : 1.000  0.000000  0.000000  0.000000    2.320
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.00
 Calculated unit cell formula weight:   828.800, density: 11.855gm/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
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353711    0.026
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.306153  0.000000  0.250000   -0.122
             Sigmas  :        0.000000                             
             Shft/esd:            0.00                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.00
 Calculated unit cell formula weight:   611.766, density:  4.043gm/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
 ZR    (  1) Values  : 1.000  0.750000  0.250000  0.750000    3.681
             Sigmas  :                                             
             Shft/esd:                                         0.00
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.922
             Sigmas  :                                             
             Shft/esd:                                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.00
 Calculated unit cell formula weight:   246.436, density:  6.157gm/cm**3

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.84189                                                                                                       
 Sigmas   :    0.00000                                                                                                       
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:50:51 2012 Page  11


 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.77675E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.57335E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.23096E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.267530E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 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    : 10.170850 10.170850 10.170850    90.000    90.000    90.000    1052.136
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.878232  4.878232  4.878232    90.000    90.000    90.000     116.088
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.735998  4.735998 12.936286    90.000    90.000   120.000     251.283
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.586949  3.586949  5.165766    90.000    90.000    90.000      66.464
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000       0.000
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:50:51 2012 Page  12


 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.781E+05 -1.160E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  2:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.000E+01  7.451E+00  0.000E+00  6.961E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  3:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.524E+02 -2.765E+01  0.000E+00  2.114E+01  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           

 Profile coefficients for histogram no.  1 and for phase no.  4:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.861E+01  7.451E+00  0.000E+00  4.535E+01  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Nov 12 15:50:51 2012 Page  13


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   8.326160E-01  -5.548900E-01   2.978030E-01  -1.095240E-01   7.954490E-02  -2.248180E-02
 Sigmas   :   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10
 Coeff.   :   4.170930E-02   1.314930E-02   2.757920E-02   8.348490E-03
 Sigmas   :   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
 Shift/esd:           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.00 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 587:       0.00 Time:    0.02 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_60TNS_FL.EXP as SOD_60TNS_FL.O05
----------------------------------------------

1Sodalite                                                                    Version        Apr 29 15:01:19 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 :
     HSTRY235 EXPGUI 1175 1177 (23 changes) -- 04/29/13 15:01:18                 
 Data for bank  1 read from file PRL77458_77459_77460-0.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   0.0555
 Histogram no.  1 on file SOD_60TNS_FL.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  = 10.170850 10.170850 10.170850  angles =    90.000    90.000    90.000
  volume =    1052.136
 Lattice parameters for phase 2 are:
  a,b,c  =  4.878232  4.878232  4.878232  angles =    90.000    90.000    90.000
  volume =     116.088
 Lattice parameters for phase 3 are:
  a,b,c  =  4.735998  4.735998 12.936286  angles =    90.000    90.000   120.000
  volume =     251.283
 Lattice parameters for phase 4 are:
  a,b,c  =  3.586949  3.586949  5.165766  angles =    90.000    90.000    90.000
  volume =      66.464
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.778075E+06  -0.115958E+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   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Minimum d-spacing used to generate reflections   0.1229 for phase 1
 Minimum d-spacing used to generate reflections   0.3126 for phase 1
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is *****
 Number of reflections generated for phase 1 is 50904
 Total number of reflections generated for all phases is 50904
 CPU time =   0.63 sec. to generate reflections.
 CPU time =   5.56 sec. to locate reflection limits.
 Some peaks are more than 500 profile points wide - 
 check your profile coefficients for histogram  1
 CPU time =   0.41 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is 8552
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 29 15:01:32 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_60TNS_FL.EXP
 The last history record is :
     HSTRY236 POWPREF Win32  Apr 29 15:01:19 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page   2


 The atomic and magnetic scattering factors for  7 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
 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
 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

 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 
 
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page   3


 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 3.4   0
 O-2     2 O1         24    1    1.0000   0 0.1521   0 0.1405   0 0.4427   0 0.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 3.4   0
 NA      5 Na1         8  3(111) 1.0000   0 0.1806   0 0.1806   0 0.1806   0 2.6   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 2.3   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 
 

 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 0.3537   0 0.0   0
 O       2 O          18 2(100)  1.0000   0 0.3062   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 
 
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 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
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 3.7   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.9   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
   10.170850  10.170850  10.170850   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.878232   4.878232   4.878232   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.735998   4.735998  12.936286   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.586949   3.586949   5.165766   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

 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:                  
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page   5

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :   0.26753E-01   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      0.90   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:

 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:
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page   6


 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:                  

 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

1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page   7


 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 7.781E+05   2-1.160E+00   0 0.000E+00   0 0.000E+00   3
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000  2      0.000  0      0.000  0      1.000  3
 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.  : 0.83262E+00   0-0.55489E+00   0 0.29780E+00   0-0.10952E+00   0 0.79545E-01   0-0.22482E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.41709E-01   0 0.13149E-01   0 0.27579E-01   0 0.83485E-02   0
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 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  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016   0.000
 Powder totals     3830  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.901 < DWd < 2.099
 Cycle 588 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.8834E+04 ( 1.0860E+03)
 Reduced CHI**2 =  25.83     for    3 variables                     

 Reflection data statistics

 CPU times for matrix build     0.00 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 588:       0.00 Time:    0.00 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 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  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016   0.000
 Powder totals     3830  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.901 < DWd < 2.099
 Cycle 589 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.8834E+04 ( 1.0860E+03)
 Reduced CHI**2 =  25.83     for    3 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

    3 Columns of the     3 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined
         Variable 1  1PF 5 was not refined
         Variable 1  1PF 8 was not refined

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

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.418gm/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: 11.855gm/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:  4.043gm/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:  6.157gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.267530E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page  10


 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.781E+05 -1.160E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 589:       0.00 Time:    0.02 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 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  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016   0.000
 Powder totals     3830  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.901 < DWd < 2.099
 Cycle 590 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.8834E+04 ( 1.0860E+03)
 Reduced CHI**2 =  25.83     for    3 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

    3 Columns of the     3 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined
         Variable 1  1PF 5 was not refined
         Variable 1  1PF 8 was not refined

 The value of the determinant is 22.0264*10.0**(     3)

 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:   898.304, density:  1.418gm/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: 11.855gm/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:  4.043gm/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:  6.157gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.267530E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page  12


 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.781E+05 -1.160E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.00 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 590:       0.00 Time:    0.00 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 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  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016   0.000
 Powder totals     3830  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.901 < DWd < 2.099
 Cycle 591 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.8834E+04 ( 1.0860E+03)
 Reduced CHI**2 =  25.83     for    3 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

    3 Columns of the     3 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined
         Variable 1  1PF 5 was not refined
         Variable 1  1PF 8 was not refined

 The value of the determinant is 36.8096*10.0**(     8)

 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:   898.304, density:  1.418gm/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: 11.855gm/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:  4.043gm/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:  6.157gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.267530E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page  14


 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.781E+05 -1.160E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 591:       0.00 Time:    0.02 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 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  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016   0.000
 Powder totals     3830  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.901 < DWd < 2.099
 Cycle 592 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.8834E+04 ( 1.0860E+03)
 Reduced CHI**2 =  25.83     for    3 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

    3 Columns of the     3 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined
         Variable 1  1PF 5 was not refined
         Variable 1  1PF 8 was not refined

 The value of the determinant is 96.8741*10.0**(    14)

 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:   898.304, density:  1.418gm/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: 11.855gm/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:  4.043gm/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:  6.157gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.267530E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page  16


 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.781E+05 -1.160E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 592:       0.00 Time:    0.02 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 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  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016   0.000
 Powder totals     3830  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.901 < DWd < 2.099
 Cycle 593 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.8834E+04 ( 1.0860E+03)
 Reduced CHI**2 =  25.83     for    3 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

    3 Columns of the     3 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined
         Variable 1  1PF 5 was not refined
         Variable 1  1PF 8 was not refined

 The value of the determinant is 11.8005*10.0**(    41)

 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:   898.304, density:  1.418gm/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: 11.855gm/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:  4.043gm/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:  6.157gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.267530E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page  18


 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.781E+05 -1.160E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 593:       0.00 Time:    0.02 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 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  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016   0.000
 Powder totals     3830  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.901 < DWd < 2.099
 Cycle 594 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.8834E+04 ( 1.0860E+03)
 Reduced CHI**2 =  25.83     for    3 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

    3 Columns of the     3 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined
         Variable 1  1PF 5 was not refined
         Variable 1  1PF 8 was not refined

 The value of the determinant is 13.3320*10.0**(     4)

 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:   898.304, density:  1.418gm/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: 11.855gm/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:  4.043gm/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:  6.157gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.267530E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page  20


 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.781E+05 -1.160E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 594:       0.00 Time:    0.02 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 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  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016   0.000
 Powder totals     3830  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.901 < DWd < 2.099
 Cycle 595 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.8834E+04 ( 1.0860E+03)
 Reduced CHI**2 =  25.83     for    3 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

    3 Columns of the     3 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined
         Variable 1  1PF 5 was not refined
         Variable 1  1PF 8 was not refined

 The value of the determinant is 61.6599*10.0**(     4)

 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:   898.304, density:  1.418gm/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: 11.855gm/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:  4.043gm/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:  6.157gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.267530E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page  22


 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.781E+05 -1.160E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.00 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 595:       0.00 Time:    0.00 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 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  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016   0.000
 Powder totals     3830  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.901 < DWd < 2.099
 Cycle 596 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.8834E+04 ( 1.0860E+03)
 Reduced CHI**2 =  25.83     for    3 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

    3 Columns of the     3 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined
         Variable 1  1PF 5 was not refined
         Variable 1  1PF 8 was not refined

 The value of the determinant is 60.0549*10.0**(    25)

 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:   898.304, density:  1.418gm/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: 11.855gm/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:  4.043gm/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:  6.157gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.267530E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page  24


 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.781E+05 -1.160E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.00 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 596:       0.00 Time:    0.00 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 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  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016   0.000
 Powder totals     3830  98834.     0.2820 0.2604 0.5865 0.4765 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.901 < DWd < 2.099
 Cycle 597 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.8834E+04 ( 1.0860E+03)
 Reduced CHI**2 =  25.83     for    3 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

    3 Columns of the     3 Column matrix are 0.0
 Full matrix recip. condition value = 0.0; potential singularity
         Variable    1HSCL was not refined
         Variable 1  1PF 5 was not refined
         Variable 1  1PF 8 was not refined

 The value of the determinant is 12.0648*10.0**(    25)

 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:   898.304, density:  1.418gm/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: 11.855gm/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:  4.043gm/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:  6.157gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.267530E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00
1Sodalite                                                           GENLES   Version Win32  Apr 29 15:01:32 2013 Page  26


 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.781E+05 -1.160E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              0.000E+00                        0.000E+00                      
 Shift/esd:                                                   0.00                             0.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.00 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 597:       0.00 Time:    0.00 sec

 Convergence was achieved
