1Sodalite                                                                    Version        Oct 29 22:04:46 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 :
     HSTRY183 GENLES  Win32  Oct 29 21:44:35 2012 Sdsq= 0.440E+04 S/E=  1.21     
 Data for bank  1 read from file PRL77407-0.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   0.0531
 Histogram no.  1 on file SOD_7TNS.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  =  9.008461  9.008461  9.008461  angles =    90.000    90.000    90.000
  volume =     731.058
 Lattice parameters for phase 2 are:
  a,b,c  =  4.950602  4.950602  4.950602  angles =    90.000    90.000    90.000
  volume =     121.332
 Lattice parameters for phase 3 are:
  a,b,c  =  4.750808  4.750808 12.978244  angles =    90.000    90.000   120.000
  volume =     253.677
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588870  3.588870  5.183398  angles =    90.000    90.000    90.000
  volume =      66.762
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.351962E+02  -0.115958E+01   0.000000E+00   0.241251E+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. 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   0.306029E+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
    0.321537E+03  -0.276470E+02   0.000000E+00   0.108413E+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
    0.636711E+03   0.745081E+01   0.000000E+00   0.128498E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Minimum d-spacing used to generate reflections   0.3720 for phase 1
 Minimum d-spacing used to generate reflections   0.4018 for phase 2
 Minimum d-spacing used to generate reflections   0.3787 for phase 3
 Minimum d-spacing used to generate reflections   0.3986 for phase 4
 Minimum d-spacing used to generate reflections   0.8898 for phase 1
 Minimum d-spacing used to generate reflections   0.9650 for phase 2
 Minimum d-spacing used to generate reflections   0.9096 for phase 3
 Minimum d-spacing used to generate reflections   0.9575 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4864
 Number of reflections generated for phase 1 is  1369
 Number of reflections generated for phase 2 is    74
 Number of reflections generated for phase 3 is   554
 Number of reflections generated for phase 4 is   322
 Total number of reflections generated for all phases is  2319
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.30 sec. to locate reflection limits.
 CPU time =   0.02 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  910
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Oct 29 22:05:04 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_7TNS.EXP
 The last history record is :
     HSTRY184 POWPREF Win32  Oct 29 22:04:46 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 22:05:04 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 22:05:04 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 1.3   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 0.3532   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3065   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 22:05:04 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 1.1   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.6   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   
    9.008461   9.008461   9.008461   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23225E-02   8   1.23225E-02   9   1.23225E-02   A  -2.99879E-10   0  -2.99879E-10   0  -2.99879E-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   
    4.950602   4.950602   4.950602   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   :   4.08022E-02   B   4.08022E-02   C   4.08022E-02   D  -9.92960E-10   0  -9.92960E-10   0  -9.92960E-10   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   
    4.750808   4.750808  12.978244   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   :   5.90750E-02   E   5.90750E-02   F   5.93701E-03  10   5.90750E-02  11  -7.89395E-10   0  -7.89395E-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   
    3.588870   3.588870   5.183398   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   :   7.76398E-02  12   7.76398E-02  13   3.72195E-02  14  -1.88944E-09   0  -1.30820E-09   0  -1.30820E-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 22:05:04 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    2.1023      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.3834      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.5274      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.6288      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 22:05:04 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 22:05:04 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 3.520E+01   0-1.160E+00   0 0.000E+00   0 2.413E+01   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 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   0 7.451E+00   0 0.000E+00   0 3.060E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
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 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 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.15769E+01  19 0.96959E-01  1A 0.39407E+00  1B-0.35870E-01  1C 0.51723E-01  1D-0.15538E-01  1E
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.57435E-01  1F 0.41279E-01  20 0.71457E-01  21 0.33622E-01  22 0.41916E-01  23 0.30410E-01  24

 The constraint matrix has     36 terms
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:04 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 5.00837E+05 0.6073 0.6101 0.6385 0.6361 0.0000 0.0000     0   0.002   0.960
 Powder totals     3830 5.00837E+05 0.6073 0.6101 0.6385 0.6361 0.0000 0.0000     0   0.002

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 431 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.0084E+05 ( 5.7006E+03)
 Reduced CHI**2 =  131.8     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.9149
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5503E-03      3.26

 The value of the determinant is  4.4161*10.0**(   -12)

 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:  2.040gm/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    1.725
             Sigmas  :                                        5.848
             Shft/esd:                                         0.07
 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: 11.343gm/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  0.356409   -0.034
             Sigmas  :                            0.011295    2.601
             Shft/esd:                                0.29     0.03
 Al       moved  0.04A     sum(shift/e.s.d)**2 :    0.08

 O     (  2) Values  : 1.000  0.303498  0.000000  0.250000   -1.003
             Sigmas  :        0.018098                        1.419
             Shft/esd:           -0.17                        -0.65
 O        moved  0.01A     sum(shift/e.s.d)**2 :    0.45

 Maximum atom shift:   0.04
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.53
 Calculated unit cell formula weight:   611.766, density:  4.005gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:07 2012 Page  10


 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    4.131
             Sigmas  :                                       10.881
             Shft/esd:                                         0.28
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000   -7.108
             Sigmas  :                                       17.789
             Shft/esd:                                        -0.66
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.43

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.51
 Calculated unit cell formula weight:   246.436, density:  6.129gm/cm**3
 **** Phase/element fraction for histogram  1 phase 2 crystal 1 was     -7.1430    ; now reset to 0.0001 ****
 **** Phase/element fraction for histogram  1 phase 3 crystal 1 was     -16.679    ; now reset to 0.0001 ****
 **** Phase/element fraction for histogram  1 phase 4 crystal 1 was     -12.866    ; now reset to 0.0001 ****

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.99981                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :    3.33539                                                                                                       
 Shift/esd:      -2.77                                                                                                       
 Wt. Frac.:    0.92245E-04                                                                                                   
 Sigmas   :    3.07646                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :    6.68020                                                                                                       
 Shift/esd:      -3.30                                                                                                       
 Wt. Frac.:    0.68090E-04                                                                                                   
 Sigmas   :    4.54821                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :    12.5485                                                                                                       
 Shift/esd:      -1.55                                                                                                       
 Wt. Frac.:    0.27428E-04                                                                                                   
 Sigmas   :    3.44176                                                                                                       
 Phase/element fraction sum(shift/error)**2 :     20.98

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.65960                                                                                                       
 Sigmas   :    1.97531                                                                                                       
 Shift/esd:       2.55                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.49

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.133865  9.133865  9.133865    90.000    90.000    90.000     762.016
 Sigmas   :  0.058977  0.058977  0.058977     0.000     0.000     0.000      14.761
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.952971  4.952971  4.952971    90.000    90.000    90.000     121.506
 Sigmas   :  0.011512  0.011512  0.011512     0.000     0.000     0.000       0.847
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.748726  4.748726 13.016857    90.000    90.000   120.000     254.209
 Sigmas   :  0.009116  0.009116  0.058048     0.000     0.000     0.000       0.788
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.495501  3.495501  5.296385    90.000    90.000    90.000      64.714
 Sigmas   :  0.044807  0.044807  0.111829     0.000     0.000     0.000       1.249
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     95.94

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.510301E+00  -5.213109E-02  -1.831736E-01   2.139161E-01  -7.721810E-02  -1.084881E-01
 Sigmas   :   1.970640E-01   3.741198E-01   3.454929E-01   3.219035E-01   3.012016E-01   2.842568E-01
 Shift/esd:           9.81          -0.40          -1.67           0.78          -0.43          -0.33
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.605595E-01  -7.606075E-02  -3.684312E-04   1.493398E-01   2.329056E-02  -4.031491E-04
 Sigmas   :   2.614384E-01   2.404617E-01   2.166430E-01   1.948748E-01   1.494706E-01   9.626569E-02
 Shift/esd:          -0.83          -0.49          -0.33           0.59          -0.12          -0.32
 Background coef. sum(shift/error)**2 :    101.61

 CPU times for matrix build     2.67 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 431:     174.68 Time:    2.67 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:07 2012 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 3.84693E+05 0.5323 0.1842 0.6506 0.4267 0.0000 0.0000     0   0.007   0.973
 Powder totals     3830 3.84693E+05 0.5323 0.1842 0.6506 0.4267 0.0000 0.0000     0   0.007

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 432 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8469E+05 ( 4.3686E+03)
 Reduced CHI**2 =  101.2     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  5.5135
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1278E-04      4.89

 The value of the determinant is  1.1399*10.0**(   -16)

 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:  1.958gm/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   80.000
             Sigmas  :                                    31481.152
             Shft/esd:                                         0.06
 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: 11.327gm/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  9.999990   -9.000
             Sigmas  :                          103.17234023450.468
             Shft/esd:                                0.11    -0.08
 Al       moved145.45A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  9.999990  0.000000  0.250000   -9.000
             Sigmas  :      100.426247                     5107.259
             Shft/esd:            0.59                        -0.08
 O        moved282.16A     sum(shift/e.s.d)**2 :    0.36

 Maximum atom shift: 282.16
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.37
 Calculated unit cell formula weight:   611.766, density:  3.996gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:09 2012 Page  13


 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   -9.000
             Sigmas  :                                     9918.906
             Shft/esd:                                        -0.08
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000   -7.070
             Sigmas  :                                        0.439
             Shft/esd:                                         0.09
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.323gm/cm**3
 **** Phase/element fraction for histogram  1 phase 4 crystal 1 was    -0.46087E-03; now reset to 0.0001 ****

 Phase/element fractions for phase no.  1

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.00000                                                                                                       
 Sigmas   :    0.00000                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.94202                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.159708E-01                                                                                                   
 Sigmas   :   0.487595                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.13881E-01                                                                                                   
 Sigmas   :   0.417902                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.687031E-01                                                                                                   
 Sigmas   :   0.214685                                                                                                       
 Shift/esd:       0.32                                                                                                       
 Wt. Frac.:    0.44076E-01                                                                                                   
 Sigmas   :   0.131658                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :   0.106707E-03                                                                                                   
 Shift/esd:      -5.26                                                                                                       
 Wt. Frac.:    0.25843E-04                                                                                                   
 Sigmas   :   0.275754E-04                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     27.73

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    38.5580                                                                                                       
 Sigmas   :    2.36531                                                                                                       
 Shift/esd:      13.49                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    181.87

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.045641  9.045641  9.045641    90.000    90.000    90.000     740.147
 Sigmas   :  0.016841  0.016841  0.016841     0.000     0.000     0.000       4.134
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:09 2012 Page  14

                 a         b         c       alpha     beta      gamma     volume
 Value    : -1.#IND00 -1.#IND00 -1.#IND00    90.000    90.000    90.000      -1.#IO
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000      -1.#IO
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    60.000      10.074
 Sigmas   :  0.000000  0.000000  0.000000     0.000     0.000     0.000      71.651
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.495844  3.495844  5.294790    90.000    90.000    90.000      64.707
 Sigmas   :  0.002279  0.002279  0.010824     0.000     0.000     0.000       0.105
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    321.16

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.302244E+00  -7.576235E-02  -1.127651E-01   1.173344E-01  -4.902802E-03  -6.355101E-02
 Sigmas   :   1.789011E-01   3.487267E-01   3.169210E-01   3.030026E-01   2.751747E-01   2.645433E-01
 Shift/esd:          -1.16          -0.07           0.22          -0.32           0.26           0.17
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.104826E-01  -9.762064E-03  -1.855244E-02   8.011013E-02   3.689254E-03   6.089862E-02
 Sigmas   :   2.347339E-01   2.213984E-01   1.908136E-01   1.802014E-01   1.302443E-01   9.412686E-02
 Shift/esd:           0.21           0.30          -0.10          -0.38          -0.15           0.65
 Background coef. sum(shift/error)**2 :      2.34

 CPU times for matrix build     2.70 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 432:     320.99 Time:    2.70 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:09 2012 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 1.#QNAN     0.0000 9.9999 0.0000 9.9999 0.0000 0.0000     0   1.#QO  -1.#IO
 Powder totals     3830 1.#QNAN     9.9999 9.9999 9.9999 9.9999 0.0000 0.0000     0   2.000

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 433 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.#QNBE+00 ( 1.#QNBE+00)
 Reduced CHI**2 = 1.#QNB     for   29 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

   29 Columns of the    29 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    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
         Variable    1BK11 was not refined
         Variable    1BK12 was not refined

 The value of the determinant is 10.0000*10.0**(    -1)
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:23 2012 Page  16


 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:  2.015gm/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   80.000
             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: -1.#IOgm/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  9.999990   -9.000
             Sigmas  :                            1.#QNAN0         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  9.999990  0.000000  0.250000   -9.000
             Sigmas  :        1.#QNAN0                             
             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: -1.#IOgm/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   -9.000
             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   -7.070
             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:  6.324gm/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.:    0.94202                                                                                                       
 Sigmas   :    0.00000                                                                                                       
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:23 2012 Page  17


 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.159708E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13881E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.687031E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44076E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.25843E-04                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    38.5580                                                                                                       
 Sigmas   :   1.#QNAN0                                                                                                       
 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    :  9.045642  9.045642  9.045642    90.000    90.000    90.000     740.147
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    :  3.495844  3.495844  5.294790    90.000    90.000    90.000      64.707
 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 22:05:23 2012 Page  18


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.302244E+00  -7.576235E-02  -1.127651E-01   1.173344E-01  -4.902802E-03  -6.355101E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.104826E-01  -9.762064E-03  -1.855244E-02   8.011013E-02   3.689254E-03   6.089862E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build    13.17 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 433:       1.#R Time:   13.18 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:23 2012 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 1.#QNAN     0.0000 9.9999 0.0000 9.9999 0.0000 0.0000     0   1.#QO  -1.#IO
 Powder totals     3830 1.#QNAN     9.9999 9.9999 9.9999 9.9999 0.0000 0.0000     0   2.000

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 434 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.#QNBE+00 ( 1.#QNBE+00)
 Reduced CHI**2 = 1.#QNB     for   29 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

   29 Columns of the    29 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    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
         Variable    1BK11 was not refined
         Variable    1BK12 was not refined

 The value of the determinant is 10.0000*10.0**(    -1)
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:37 2012 Page  20


 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:  2.015gm/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   80.000
             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: -1.#IOgm/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  9.999990   -9.000
             Sigmas  :                            1.#QNAN0         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  9.999990  0.000000  0.250000   -9.000
             Sigmas  :        1.#QNAN0                             
             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: -1.#IOgm/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   -9.000
             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   -7.070
             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:  6.324gm/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.:    0.94202                                                                                                       
 Sigmas   :    0.00000                                                                                                       
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:37 2012 Page  21


 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.159708E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13881E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.687031E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44076E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.25843E-04                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    38.5580                                                                                                       
 Sigmas   :   1.#QNAN0                                                                                                       
 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    :  9.045642  9.045642  9.045642    90.000    90.000    90.000     740.147
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    :  3.495844  3.495844  5.294790    90.000    90.000    90.000      64.707
 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 22:05:37 2012 Page  22


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.302244E+00  -7.576235E-02  -1.127651E-01   1.173344E-01  -4.902802E-03  -6.355101E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.104826E-01  -9.762064E-03  -1.855244E-02   8.011013E-02   3.689254E-03   6.089862E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build    13.03 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 434:       1.#R Time:   13.04 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:37 2012 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 1.#QNAN     0.0000 9.9999 0.0000 9.9999 0.0000 0.0000     0   1.#QO  -1.#IO
 Powder totals     3830 1.#QNAN     9.9999 9.9999 9.9999 9.9999 0.0000 0.0000     0   2.000

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 435 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.#QNBE+00 ( 1.#QNBE+00)
 Reduced CHI**2 = 1.#QNB     for   29 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

   29 Columns of the    29 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    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
         Variable    1BK11 was not refined
         Variable    1BK12 was not refined

 The value of the determinant is 10.0000*10.0**(    -1)
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:50 2012 Page  24


 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:  2.015gm/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   80.000
             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: -1.#IOgm/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  9.999990   -9.000
             Sigmas  :                            1.#QNAN0         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  9.999990  0.000000  0.250000   -9.000
             Sigmas  :        1.#QNAN0                             
             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: -1.#IOgm/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   -9.000
             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   -7.070
             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:  6.324gm/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.:    0.94202                                                                                                       
 Sigmas   :    0.00000                                                                                                       
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:50 2012 Page  25


 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.159708E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13881E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.687031E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44076E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.25843E-04                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    38.5580                                                                                                       
 Sigmas   :   1.#QNAN0                                                                                                       
 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    :  9.045642  9.045642  9.045642    90.000    90.000    90.000     740.147
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    :  3.495844  3.495844  5.294790    90.000    90.000    90.000      64.707
 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 22:05:50 2012 Page  26


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.302244E+00  -7.576235E-02  -1.127651E-01   1.173344E-01  -4.902802E-03  -6.355101E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.104826E-01  -9.762064E-03  -1.855244E-02   8.011013E-02   3.689254E-03   6.089862E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build    13.09 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 435:       1.#R Time:   13.10 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:05:50 2012 Page  27


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.#QNAN     0.0000 9.9999 0.0000 9.9999 0.0000 0.0000     0   1.#QO  -1.#IO
 Powder totals     3830 1.#QNAN     9.9999 9.9999 9.9999 9.9999 0.0000 0.0000     0   2.000

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 436 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.#QNBE+00 ( 1.#QNBE+00)
 Reduced CHI**2 = 1.#QNB     for   29 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

   29 Columns of the    29 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    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
         Variable    1BK11 was not refined
         Variable    1BK12 was not refined

 The value of the determinant is 10.0000*10.0**(    -1)
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:04 2012 Page  28


 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:  2.015gm/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   80.000
             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: -1.#IOgm/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  9.999990   -9.000
             Sigmas  :                            1.#QNAN0         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  9.999990  0.000000  0.250000   -9.000
             Sigmas  :        1.#QNAN0                             
             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: -1.#IOgm/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   -9.000
             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   -7.070
             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:  6.324gm/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.:    0.94202                                                                                                       
 Sigmas   :    0.00000                                                                                                       
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:04 2012 Page  29


 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.159708E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13881E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.687031E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44076E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.25843E-04                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    38.5580                                                                                                       
 Sigmas   :   1.#QNAN0                                                                                                       
 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    :  9.045642  9.045642  9.045642    90.000    90.000    90.000     740.147
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    :  3.495844  3.495844  5.294790    90.000    90.000    90.000      64.707
 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 22:06:04 2012 Page  30


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.302244E+00  -7.576235E-02  -1.127651E-01   1.173344E-01  -4.902802E-03  -6.355101E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.104826E-01  -9.762064E-03  -1.855244E-02   8.011013E-02   3.689254E-03   6.089862E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build    13.10 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 436:       1.#R Time:   13.12 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:04 2012 Page  31


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.#QNAN     0.0000 9.9999 0.0000 9.9999 0.0000 0.0000     0   1.#QO  -1.#IO
 Powder totals     3830 1.#QNAN     9.9999 9.9999 9.9999 9.9999 0.0000 0.0000     0   2.000

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 437 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.#QNBE+00 ( 1.#QNBE+00)
 Reduced CHI**2 = 1.#QNB     for   29 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

   29 Columns of the    29 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    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
         Variable    1BK11 was not refined
         Variable    1BK12 was not refined

 The value of the determinant is 10.0000*10.0**(    -1)
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:17 2012 Page  32


 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:  2.015gm/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   80.000
             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: -1.#IOgm/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  9.999990   -9.000
             Sigmas  :                            1.#QNAN0         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  9.999990  0.000000  0.250000   -9.000
             Sigmas  :        1.#QNAN0                             
             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: -1.#IOgm/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   -9.000
             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   -7.070
             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:  6.324gm/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.:    0.94202                                                                                                       
 Sigmas   :    0.00000                                                                                                       
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:17 2012 Page  33


 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.159708E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13881E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.687031E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44076E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.25843E-04                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    38.5580                                                                                                       
 Sigmas   :   1.#QNAN0                                                                                                       
 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    :  9.045642  9.045642  9.045642    90.000    90.000    90.000     740.147
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    :  3.495844  3.495844  5.294790    90.000    90.000    90.000      64.707
 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 22:06:17 2012 Page  34


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.302244E+00  -7.576235E-02  -1.127651E-01   1.173344E-01  -4.902802E-03  -6.355101E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.104826E-01  -9.762064E-03  -1.855244E-02   8.011013E-02   3.689254E-03   6.089862E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build    13.23 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 437:       1.#R Time:   13.23 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:17 2012 Page  35


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.#QNAN     0.0000 9.9999 0.0000 9.9999 0.0000 0.0000     0   1.#QO  -1.#IO
 Powder totals     3830 1.#QNAN     9.9999 9.9999 9.9999 9.9999 0.0000 0.0000     0   2.000

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 438 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.#QNBE+00 ( 1.#QNBE+00)
 Reduced CHI**2 = 1.#QNB     for   29 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

   29 Columns of the    29 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    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
         Variable    1BK11 was not refined
         Variable    1BK12 was not refined

 The value of the determinant is 10.0000*10.0**(    -1)
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:30 2012 Page  36


 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:  2.015gm/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   80.000
             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: -1.#IOgm/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  9.999990   -9.000
             Sigmas  :                            1.#QNAN0         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  9.999990  0.000000  0.250000   -9.000
             Sigmas  :        1.#QNAN0                             
             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: -1.#IOgm/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   -9.000
             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   -7.070
             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:  6.324gm/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.:    0.94202                                                                                                       
 Sigmas   :    0.00000                                                                                                       
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:30 2012 Page  37


 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.159708E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13881E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.687031E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44076E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.25843E-04                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    38.5580                                                                                                       
 Sigmas   :   1.#QNAN0                                                                                                       
 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    :  9.045642  9.045642  9.045642    90.000    90.000    90.000     740.147
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    :  3.495844  3.495844  5.294790    90.000    90.000    90.000      64.707
 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 22:06:30 2012 Page  38


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.302244E+00  -7.576235E-02  -1.127651E-01   1.173344E-01  -4.902802E-03  -6.355101E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.104826E-01  -9.762064E-03  -1.855244E-02   8.011013E-02   3.689254E-03   6.089862E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build    13.04 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 438:       1.#R Time:   13.06 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:30 2012 Page  39


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.#QNAN     0.0000 9.9999 0.0000 9.9999 0.0000 0.0000     0   1.#QO  -1.#IO
 Powder totals     3830 1.#QNAN     9.9999 9.9999 9.9999 9.9999 0.0000 0.0000     0   2.000

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 439 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.#QNBE+00 ( 1.#QNBE+00)
 Reduced CHI**2 = 1.#QNB     for   29 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

   29 Columns of the    29 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    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
         Variable    1BK11 was not refined
         Variable    1BK12 was not refined

 The value of the determinant is 10.0000*10.0**(    -1)
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:44 2012 Page  40


 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:  2.015gm/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   80.000
             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: -1.#IOgm/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  9.999990   -9.000
             Sigmas  :                            1.#QNAN0         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  9.999990  0.000000  0.250000   -9.000
             Sigmas  :        1.#QNAN0                             
             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: -1.#IOgm/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   -9.000
             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   -7.070
             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:  6.324gm/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.:    0.94202                                                                                                       
 Sigmas   :    0.00000                                                                                                       
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:44 2012 Page  41


 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.159708E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13881E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.687031E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44076E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.25843E-04                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    38.5580                                                                                                       
 Sigmas   :   1.#QNAN0                                                                                                       
 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    :  9.045642  9.045642  9.045642    90.000    90.000    90.000     740.147
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    :  3.495844  3.495844  5.294790    90.000    90.000    90.000      64.707
 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 22:06:44 2012 Page  42


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.302244E+00  -7.576235E-02  -1.127651E-01   1.173344E-01  -4.902802E-03  -6.355101E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.104826E-01  -9.762064E-03  -1.855244E-02   8.011013E-02   3.689254E-03   6.089862E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build    13.06 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 439:       1.#R Time:   13.06 sec
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:44 2012 Page  43


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 1.#QNAN     0.0000 9.9999 0.0000 9.9999 0.0000 0.0000     0   1.#QO  -1.#IO
 Powder totals     3830 1.#QNAN     9.9999 9.9999 9.9999 9.9999 0.0000 0.0000     0   2.000

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 440 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.#QNBE+00 ( 1.#QNBE+00)
 Reduced CHI**2 = 1.#QNB     for   29 variables                     

 Reflection data statistics
 After matrix normalization and Marquardt modification:

   29 Columns of the    29 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    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
         Variable    1BK11 was not refined
         Variable    1BK12 was not refined

 The value of the determinant is 10.0000*10.0**(    -1)
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:57 2012 Page  44


 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:  2.015gm/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   80.000
             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: -1.#IOgm/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  9.999990   -9.000
             Sigmas  :                            1.#QNAN0         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  9.999990  0.000000  0.250000   -9.000
             Sigmas  :        1.#QNAN0                             
             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: -1.#IOgm/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   -9.000
             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   -7.070
             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:  6.324gm/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.:    0.94202                                                                                                       
 Sigmas   :    0.00000                                                                                                       
1Sodalite                                                           GENLES   Version Win32  Oct 29 22:06:57 2012 Page  45


 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.159708E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.13881E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.687031E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.44076E-01                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :   0.100000E-03                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.25843E-04                                                                                                   
 Sigmas   :   1.#QNAN0                                                                                                       
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    38.5580                                                                                                       
 Sigmas   :   1.#QNAN0                                                                                                       
 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    :  9.045642  9.045642  9.045642    90.000    90.000    90.000     740.147
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    : -1.#IND00 -1.#IND00 -1.#IND00    -1.#IO    -1.#IO    -1.#IO      -1.#IO
 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    :  3.495844  3.495844  5.294790    90.000    90.000    90.000      64.707
 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 22:06:57 2012 Page  46


 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.302244E+00  -7.576235E-02  -1.127651E-01   1.173344E-01  -4.902802E-03  -6.355101E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.104826E-01  -9.762064E-03  -1.855244E-02   8.011013E-02   3.689254E-03   6.089862E-02
 Sigmas   :   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00   1.#QNAN0E+00
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build    13.12 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 440:       1.#R Time:   13.14 sec

----------------------------------------------
     Archiving SOD_7TNS.EXP as SOD_7TNS.O01
----------------------------------------------

1Sodalite                                                                    Version        Nov 07 13:41:50 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 :
     HSTRY185 EXPGUI 1175 1177 (2 changes) -- 11/07/12 13:41:50                  
 Data for bank  1 read from file PRL77407-0.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   0.0531
 Histogram no.  1 on file SOD_7TNS.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  =  9.008461  9.008461  9.008461  angles =    90.000    90.000    90.000
  volume =     731.058
 Lattice parameters for phase 2 are:
  a,b,c  =  4.950602  4.950602  4.950602  angles =    90.000    90.000    90.000
  volume =     121.332
 Lattice parameters for phase 3 are:
  a,b,c  =  4.750808  4.750808 12.978244  angles =    90.000    90.000   120.000
  volume =     253.677
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588870  3.588870  5.183398  angles =    90.000    90.000    90.000
  volume =      66.762
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.351962E+02  -0.115958E+01   0.000000E+00   0.241251E+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. 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   0.306029E+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
    0.321537E+03  -0.276470E+02   0.000000E+00   0.108413E+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
    0.636711E+03   0.745081E+01   0.000000E+00   0.128498E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Minimum d-spacing used to generate reflections   0.3720 for phase 1
 Minimum d-spacing used to generate reflections   0.4018 for phase 2
 Minimum d-spacing used to generate reflections   0.3787 for phase 3
 Minimum d-spacing used to generate reflections   0.3986 for phase 4
 Minimum d-spacing used to generate reflections   0.8898 for phase 1
 Minimum d-spacing used to generate reflections   0.9650 for phase 2
 Minimum d-spacing used to generate reflections   0.9096 for phase 3
 Minimum d-spacing used to generate reflections   0.9575 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4864
 Number of reflections generated for phase 1 is  1369
 Number of reflections generated for phase 2 is    74
 Number of reflections generated for phase 3 is   554
 Number of reflections generated for phase 4 is   322
 Total number of reflections generated for all phases is  2319
 CPU time =   0.13 sec. to generate reflections.
 CPU time =   1.09 sec. to locate reflection limits.
 CPU time =   0.08 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  910
 CPU time =   0.02 sec. to update file 
1Sodalite                                                                    Version        Nov 07 13:41:55 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_7TNS.EXP
 The last history record is :
     HSTRY186 POWPREF Win32  Nov 07 13:41:50 2012                                
 Maximum number of cycles is    0
 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 07 13:41:55 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 07 13:41:55 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 1.3   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 0.3532   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3065   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 07 13:41:55 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 1.1   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.6   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   
    9.008461   9.008461   9.008461   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23225E-02   8   1.23225E-02   9   1.23225E-02   A  -2.99879E-10   0  -2.99879E-10   0  -2.99879E-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   
    4.950602   4.950602   4.950602   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   :   4.08022E-02   B   4.08022E-02   C   4.08022E-02   D  -9.92960E-10   0  -9.92960E-10   0  -9.92960E-10   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   
    4.750808   4.750808  12.978244   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   :   5.90750E-02   E   5.90750E-02   F   5.93701E-03  10   5.90750E-02  11  -7.89395E-10   0  -7.89395E-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   
    3.588870   3.588870   5.183398   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   :   7.76398E-02  12   7.76398E-02  13   3.72195E-02  14  -1.88944E-09   0  -1.30820E-09   0  -1.30820E-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 07 13:41:55 2012 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    2.1023      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.3834      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    6.5274      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.6288      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  Nov 07 13:41:55 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 07 13:41:55 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 3.520E+01   0-1.160E+00   0 0.000E+00   0 2.413E+01   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 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   0 7.451E+00   0 0.000E+00   0 3.060E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
1Sodalite                                                           GENLES   Version Win32  Nov 07 13:41:55 2012 Page   8


 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 3.215E+02   0-2.765E+01   0 0.000E+00   0 1.084E+01   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 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 6.367E+02   0 7.451E+00   0 0.000E+00   0 1.285E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.15769E+01  19 0.96959E-01  1A 0.39407E+00  1B-0.35870E-01  1C 0.51723E-01  1D-0.15538E-01  1E
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.57435E-01  1F 0.41279E-01  20 0.71457E-01  21 0.33622E-01  22 0.41916E-01  23 0.30410E-01  24
1Sodalite                                                           GENLES   Version Win32  Nov 07 13:41:55 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 5.00837E+05 0.6073 0.6101 0.6385 0.6361 0.0000 0.0000     0   0.002   0.960
 Powder totals     3830 5.00837E+05 0.6073 0.6101 0.6385 0.6361 0.0000 0.0000     0   0.002

 No serial correlation in fit at 90% confidence for 1.914 < DWd < 2.086
 Cycle 431 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.0084E+05 ( 5.7006E+03)
 Reduced CHI**2 =  131.8     for   29 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2312 R(F**2) =  0.9149

 CPU times for matrix build    15.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 431:       0.00 Time:   15.03 sec

----------------------------------------------
     Archiving SOD_7TNS.EXP as SOD_7TNS.O03
----------------------------------------------

1Sodalite                                                                    Version        Nov 07 13:42:43 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 :
     HSTRY188 EXPGUI 1175 1177 (3 changes) -- 11/07/12 13:42:42                  
 Data for bank  1 read from file PRL77407-0.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   0.0531
 Histogram no.  1 on file SOD_7TNS.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  =  9.008461  9.008461  9.008461  angles =    90.000    90.000    90.000
  volume =     731.058
 Lattice parameters for phase 2 are:
  a,b,c  =  4.950602  4.950602  4.950602  angles =    90.000    90.000    90.000
  volume =     121.332
 Lattice parameters for phase 3 are:
  a,b,c  =  4.750808  4.750808 12.978244  angles =    90.000    90.000   120.000
  volume =     253.677
 Lattice parameters for phase 4 are:
  a,b,c  =  3.588870  3.588870  5.183398  angles =    90.000    90.000    90.000
  volume =      66.762
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.351962E+02  -0.115958E+01   0.000000E+00   0.241251E+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   0.3720 for phase 1
 Minimum d-spacing used to generate reflections   0.8898 for phase 1
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  3498
 Number of reflections generated for phase 1 is  1369
 Total number of reflections generated for all phases is  1369
 CPU time =   0.08 sec. to generate reflections.
 CPU time =   0.70 sec. to locate reflection limits.
 CPU time =   0.06 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  626
 CPU time =   0.00 sec. to update file 

----------------------------------------------
     Archiving SOD_7TNS.EXP as SOD_7TNS.O04
----------------------------------------------

1Sodalite                                                                    Version        Nov 07 13:42:55 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_7TNS.EXP
 The last history record is :
     HSTRY190 EXPGUI 1175 1177 (3 changes) -- 11/07/12 13:42:54                  
 Maximum number of cycles is    0
 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 07 13:42:55 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 07 13:42:55 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 1.3   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 0.3532   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3065   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 07 13:42:55 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 1.1   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.6   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   
    9.008461   9.008461   9.008461   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23225E-02   8   1.23225E-02   9   1.23225E-02   A  -2.99879E-10   0  -2.99879E-10   0  -2.99879E-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   
    4.950602   4.950602   4.950602   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   :   4.08022E-02   B   4.08022E-02   C   4.08022E-02   D  -9.92960E-10   0  -9.92960E-10   0  -9.92960E-10   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   
    4.750808   4.750808  12.978244   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   :   5.90750E-02   E   5.90750E-02   F   5.93701E-03  10   5.90750E-02  11  -7.89395E-10   0  -7.89395E-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   
    3.588870   3.588870   5.183398   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   :   7.76398E-02  12   7.76398E-02  13   3.72195E-02  14  -1.88944E-09   0  -1.30820E-09   0  -1.30820E-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

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Nov 07 13:42:55 2012 Page   5


 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    15.000      15
 Dmp/Cnst:    0     1.000  7

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Nov 07 13:42:55 2012 Page   6

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Nov 07 13:42:55 2012 Page   7


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

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.520E+01   0-1.160E+00   0 0.000E+00   0 2.413E+01   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.15769E+01  16 0.96959E-01  17 0.39407E+00  18-0.35870E-01  19 0.51723E-01  1A-0.15538E-01  1B
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.57435E-01  1C 0.41279E-01  1D 0.71457E-01  1E 0.33622E-01  1F 0.41916E-01  20 0.30410E-01  21
1Sodalite                                                           GENLES   Version Win32  Nov 07 13:42:55 2012 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830 4.94188E+05 0.6033 0.5985 0.6320 0.6222 0.0000 0.0000     0   0.003   0.947
 Powder totals     3830 4.94188E+05 0.6033 0.5985 0.6320 0.6222 0.0000 0.0000     0   0.003

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 432 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.9419E+05 ( 5.6221E+03)
 Reduced CHI**2 =  129.9     for   26 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.9456

 CPU times for matrix build     8.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 432:       0.00 Time:    8.61 sec
1Sodalite                                                                    Version        May 01 15:31:05 2013 Page   1


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

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

 The experiment file is: SOD_7TNS.EXP
 The last history record is :
     HSTRY192 BKGEDIT 1.45 1177 -- Wed Nov 07 1:44 pm GMT Standard Time 2012     
 Maximum number of cycles is    0
 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  May 01 15:31:05 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  May 01 15:31:05 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 1.3   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 0.3532   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3065   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  May 01 15:31:05 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.1   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.6   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   
    9.008461   9.008461   9.008461   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 5
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23225E-02   8   1.23225E-02   9   1.23225E-02   A  -2.99879E-10   0  -2.99879E-10   0  -2.99879E-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   
    4.950602   4.950602   4.950602   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   :   4.08022E-02   B   4.08022E-02   C   4.08022E-02   D  -9.92960E-10   0  -9.92960E-10   0  -9.92960E-10   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   
    4.750808   4.750808  12.978244   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   :   5.90750E-02   E   5.90750E-02   F   5.93701E-03  10   5.90750E-02  11  -7.89395E-10   0  -7.89395E-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   
    3.588870   3.588870   5.183398   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   :   7.76398E-02  12   7.76398E-02  13   3.72195E-02  14  -1.88944E-09   0  -1.30820E-09   0  -1.30820E-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

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:05 2013 Page   5


 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    15.000      15
 Dmp/Cnst:    0     1.000  7

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:05 2013 Page   6

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:05 2013 Page   7


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

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.520E+01   0-1.160E+00   0 0.000E+00   0 2.413E+01   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.38649E+01   0 0.46192E+00   0 0.45422E+00   0 0.50869E+00   0 0.30697E+00   0 0.30145E+00   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.18626E+00   0 0.30129E+00   0 0.34716E+00   0 0.28362E+00   0 0.27849E+00   0 0.15625E+00   0
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:05 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  54641.     0.2006 0.2037 0.5390 0.4546 0.0000 0.0000     0   0.041   0.947
 Powder totals     3830  54641.     0.2006 0.2037 0.5390 0.4546 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 433 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.4641E+04 ( 5.8178E+02)
 Reduced CHI**2 =  14.32     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.7582

 CPU times for matrix build     2.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 433:       0.00 Time:    2.63 sec

----------------------------------------------
     Archiving SOD_7TNS.EXP as SOD_7TNS.O07
----------------------------------------------

1Sodalite                                                                    Version        May 01 15:31:26 2013 Page   1


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

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

 The experiment file is: SOD_7TNS.EXP
 The last history record is :
     HSTRY194 EXPGUI 1175 1177 (1 changes) -- 05/01/13 15:31:26                  
 Maximum number of cycles is    0
 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  May 01 15:31:26 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  May 01 15:31:26 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 1.3   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 0.3532   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3065   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  May 01 15:31:26 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.1   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.6   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   
    9.008461   9.008461   9.008461   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 0
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23225E-02   8   1.23225E-02   9   1.23225E-02   A  -2.99879E-10   0  -2.99879E-10   0  -2.99879E-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   
    4.950602   4.950602   4.950602   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   :   4.08022E-02   B   4.08022E-02   C   4.08022E-02   D  -9.92960E-10   0  -9.92960E-10   0  -9.92960E-10   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   
    4.750808   4.750808  12.978244   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   :   5.90750E-02   E   5.90750E-02   F   5.93701E-03  10   5.90750E-02  11  -7.89395E-10   0  -7.89395E-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   
    3.588870   3.588870   5.183398   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   :   7.76398E-02  12   7.76398E-02  13   3.72195E-02  14  -1.88944E-09   0  -1.30820E-09   0  -1.30820E-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

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:26 2013 Page   5


 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    15.000      15
 Dmp/Cnst:    0     1.000  7

 Absorption coefficients for powder data:

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

 Extinction coefficients for phase no.  1:

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

 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:26 2013 Page   6

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:26 2013 Page   7


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

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.520E+01   0-1.160E+00   0 0.000E+00   0 2.413E+01   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.38649E+01   0 0.46192E+00   0 0.45422E+00   0 0.50869E+00   0 0.30697E+00   0 0.30145E+00   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.18626E+00   0 0.30129E+00   0 0.34716E+00   0 0.28362E+00   0 0.27849E+00   0 0.15625E+00   0
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:26 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  54641.     0.2006 0.2037 0.5390 0.4546 0.0000 0.0000     0   0.041   0.947
 Powder totals     3830  54641.     0.2006 0.2037 0.5390 0.4546 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 434 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.4641E+04 ( 5.8178E+02)
 Reduced CHI**2 =  14.32     for   14 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.7582

 CPU times for matrix build     2.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 434:       0.00 Time:    2.63 sec

----------------------------------------------
     Archiving SOD_7TNS.EXP as SOD_7TNS.O09
----------------------------------------------

1Sodalite                                                                    Version        May 01 15:31:42 2013 Page   1


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

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

 The experiment file is: SOD_7TNS.EXP
 The last history record is :
     HSTRY196 EXPGUI 1175 1177 (2 changes) -- 05/01/13 15:31:41                  
 Maximum number of cycles is    0
 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  May 01 15:31:42 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  May 01 15:31:42 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 1.3   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 0.3532   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3065   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  May 01 15:31:42 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 1.1   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.6   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   
    9.008461   9.008461   9.008461   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 0
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23225E-02   8   1.23225E-02   9   1.23225E-02   A  -2.99879E-10   0  -2.99879E-10   0  -2.99879E-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   
    4.950602   4.950602   4.950602   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   :   4.08022E-02   B   4.08022E-02   C   4.08022E-02   D  -9.92960E-10   0  -9.92960E-10   0  -9.92960E-10   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   
    4.750808   4.750808  12.978244   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   :   5.90750E-02   E   5.90750E-02   F   5.93701E-03  10   5.90750E-02  11  -7.89395E-10   0  -7.89395E-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   
    3.588870   3.588870   5.183398   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   :   7.76398E-02  12   7.76398E-02  13   3.72195E-02  14  -1.88944E-09   0  -1.30820E-09   0  -1.30820E-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

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:42 2013 Page   5


 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    15.000      15
 Dmp/Cnst:    0     1.000  7

 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  16 1.000   8    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:                  
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:42 2013 Page   6

 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:42 2013 Page   7


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

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.520E+01   0-1.160E+00   0 0.000E+00   0 2.413E+01   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.38649E+01  17 0.46192E+00  18 0.45422E+00  19 0.50869E+00  1A 0.30697E+00  1B 0.30145E+00  1C
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.18626E+00  1D 0.30129E+00  1E 0.34716E+00  1F 0.28362E+00  20 0.27849E+00  21 0.15625E+00  22
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:42 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  54641.     0.2006 0.2037 0.5390 0.4546 0.0000 0.0000     0   0.041   0.947
 Powder totals     3830  54641.     0.2006 0.2037 0.5390 0.4546 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 435 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.4641E+04 ( 5.8293E+02)
 Reduced CHI**2 =  14.37     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.7582

 CPU times for matrix build     2.72 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 435:       0.00 Time:    2.72 sec

----------------------------------------------
     Archiving SOD_7TNS.EXP as SOD_7TNS.O0B
----------------------------------------------

1Sodalite                                                                    Version        May 01 15:31:52 2013 Page   1


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

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

 The experiment file is: SOD_7TNS.EXP
 The last history record is :
     HSTRY198 EXPGUI 1175 1177 (3 changes) -- 05/01/13 15:31:52                  
 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  May 01 15:31:52 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  May 01 15:31:53 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 1.3   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 0.3532   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3065   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  May 01 15:31:53 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 1.1   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 4.6   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   
    9.008461   9.008461   9.008461   90.0000   90.0000   90.0000
 These cell parameters will be refined
 Reciprocal metric tensor elements:          damp= 0
 Element :          g11   pn          g22   pn          g33   pn        2*g12   pn        2*g13   pn        2*g23   pn
 Value   :   1.23225E-02   8   1.23225E-02   9   1.23225E-02   A  -2.99879E-10   0  -2.99879E-10   0  -2.99879E-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   
    4.950602   4.950602   4.950602   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   :   4.08022E-02   B   4.08022E-02   C   4.08022E-02   D  -9.92960E-10   0  -9.92960E-10   0  -9.92960E-10   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   
    4.750808   4.750808  12.978244   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   :   5.90750E-02   E   5.90750E-02   F   5.93701E-03  10   5.90750E-02  11  -7.89395E-10   0  -7.89395E-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   
    3.588870   3.588870   5.183398   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   :   7.76398E-02  12   7.76398E-02  13   3.72195E-02  14  -1.88944E-09   0  -1.30820E-09   0  -1.30820E-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

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  
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 Phase/element fractions for phase no.  3

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

 Phase/element fractions for phase no.  4

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

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    15.000      15
 Dmp/Cnst:    0     1.000  7

 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  16 1.000   8    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:                  
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 Extinction coefficients for phase no.  3:

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

 Extinction coefficients for phase no.  4:

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

 Radiation damage coefficients for phase no.  1:

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

 Radiation damage coefficients for phase no.  2:

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

 Radiation damage coefficients for phase no.  3:

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

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  
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 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0

 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 3.520E+01   0-1.160E+00   0 0.000E+00   0 2.413E+01   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

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

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.38649E+01  17 0.46192E+00  18 0.45422E+00  19 0.50869E+00  1A 0.30697E+00  1B 0.30145E+00  1C
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.18626E+00  1D 0.30129E+00  1E 0.34716E+00  1F 0.28362E+00  20 0.27849E+00  21 0.15625E+00  22

 The constraint matrix has     34 terms
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:53 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  54641.     0.2006 0.2037 0.5390 0.4546 0.0000 0.0000     0   0.041   0.947
 Powder totals     3830  54641.     0.2006 0.2037 0.5390 0.4546 0.0000 0.0000     0   0.041

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 436 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 5.4641E+04 ( 5.8293E+02)
 Reduced CHI**2 =  14.37     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.7582
 After matrix normalization and Marquardt modification:

   12 Columns of the    27 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.9501E-03      3.02
         Variable 4  1UISO was not refined
         Variable 3  1UISO was not refined
         Variable 2   RM11 was not refined
         Variable 2  1UISO was not refined
         Variable 4   RM11 was not refined
         Variable 3  2UISO was not refined
         Variable 3   RM33 was not refined
         Variable 4  2UISO was not refined
         Variable 4   RM33 was not refined
         Variable 3  1Z    was not refined
         Variable 3   RM11 was not refined
         Variable 3  2X    was not refined

 The value of the determinant is  6.7607*10.0**(    -7)

 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:  2.040gm/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    1.328
             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: 11.343gm/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  0.353187   -0.113
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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 O     (  2) Values  : 1.000  0.306490  0.000000  0.250000   -0.082
             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:  4.005gm/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    1.084
             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    4.569
             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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    6.64798                                                                                                       
 Sigmas   :   0.636587                                                                                                       
 Shift/esd:     -13.12                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    172.13

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.038286  9.038286  9.038286    90.000    90.000    90.000     738.343
 Sigmas   :  0.005401  0.005401  0.005401     0.000     0.000     0.000       1.324
 Recprocal metric tensor shift factor = 100%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950602  4.950602  4.950602    90.000    90.000    90.000     121.332
 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    :  4.750808  4.750808 12.978244    90.000    90.000   120.000     253.677
 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    :  3.588870  3.588870  5.183398    90.000    90.000    90.000      66.762
 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 :     92.38
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 Diffractometer coefficients for powder data:
 Histogram :    1  PNT     
 C/L1/R/2Th:    4835.45    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Dif A/Pola:   0.240000    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Zero      :    3.76033    
 Sigmas    :    5.09519    
 Shift/esd :       0.00    
 Dif. Cons. Sum(shift/error)**2 :      0.28

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.596482E+00  -1.762250E-01  -1.190952E-01   1.655387E-01  -2.431673E-02  -1.414813E-01
 Sigmas   :   6.218423E-02   1.182700E-01   1.103940E-01   1.044184E-01   9.866492E-02   9.336472E-02
 Shift/esd:          -4.32          -5.40          -5.19          -3.29          -3.36          -4.74
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.462453E-01  -8.341435E-02   1.439410E-02   1.386429E-01   2.894315E-02   2.289791E-02
 Sigmas   :   8.587126E-02   7.896074E-02   7.117058E-02   6.407708E-02   4.851420E-02   3.116519E-02
 Shift/esd:          -3.87          -4.87          -4.68          -2.26          -5.14          -4.28
 Background coef. sum(shift/error)**2 :    229.77

 CPU times for matrix build     1.59 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 436:     432.98 Time:    1.59 sec
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:54 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  44969.     0.1820 0.1729 0.5494 0.4298 0.0000 0.0000     0   0.045   0.954
 Powder totals     3830  44969.     0.1820 0.1729 0.5494 0.4298 0.0000 0.0000     0   0.045

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 437 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.4969E+04 ( 4.7202E+02)
 Reduced CHI**2 =  11.82     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.8253
 After matrix normalization and Marquardt modification:

   12 Columns of the    27 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.9359E-03      3.03
         Variable 4   RM33 was not refined
         Variable 4  2UISO was not refined
         Variable 4   RM11 was not refined
         Variable 3  2X    was not refined
         Variable 2   RM11 was not refined
         Variable 3  1UISO was not refined
         Variable 3   RM33 was not refined
         Variable 3  2UISO was not refined
         Variable 2  1UISO was not refined
         Variable 4  1UISO was not refined
         Variable 3   RM11 was not refined
         Variable 3  1Z    was not refined

 The value of the determinant is  6.1669*10.0**(    -7)

 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:  2.020gm/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    1.328
             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: 11.343gm/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  0.353187   -0.113
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

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 O     (  2) Values  : 1.000  0.306490  0.000000  0.250000   -0.082
             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:  4.005gm/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    1.084
             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    4.569
             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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    18.4836                                                                                                       
 Sigmas   :   0.666942                                                                                                       
 Shift/esd:      17.75                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    314.92

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.166579  9.166579  9.166579    90.000    90.000    90.000     770.233
 Sigmas   :  0.012646  0.012646  0.012646     0.000     0.000     0.000       3.188
 Recprocal metric tensor shift factor = 100%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950602  4.950602  4.950602    90.000    90.000    90.000     121.332
 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    :  4.750808  4.750808 12.978244    90.000    90.000   120.000     253.677
 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    :  3.588870  3.588870  5.183398    90.000    90.000    90.000      66.762
 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 :    322.10
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:56 2013 Page  13


 Diffractometer coefficients for powder data:
 Histogram :    1  PNT     
 C/L1/R/2Th:    4835.45    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Dif A/Pola:   0.240000    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Zero      :    2.78378    
 Sigmas    :    11.0462    
 Shift/esd :       0.00    
 Dif. Cons. Sum(shift/error)**2 :      0.03

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.503340E+00  -1.562617E-01  -9.888305E-02   1.309480E-01  -6.369077E-03  -1.305124E-01
 Sigmas   :   5.641878E-02   1.073007E-01   1.001462E-01   9.473804E-02   8.950289E-02   8.468770E-02
 Shift/esd:          -1.65           0.19           0.20          -0.37           0.20           0.13
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.324015E-01  -6.765750E-02   9.563608E-03   1.115274E-01   1.994486E-02   3.213827E-02
 Sigmas   :   7.789479E-02   7.163300E-02   6.454536E-02   5.810767E-02   4.402075E-02   2.828109E-02
 Shift/esd:           0.18           0.22          -0.07          -0.47          -0.20           0.33
 Background coef. sum(shift/error)**2 :      3.44

 CPU times for matrix build     1.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 437:     425.76 Time:    1.61 sec
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:56 2013 Page  14


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  42065.     0.1760 0.1678 0.5145 0.4099 0.0000 0.0000     0   0.051   0.995
 Powder totals     3830  42065.     0.1760 0.1678 0.5145 0.4099 0.0000 0.0000     0   0.051

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 438 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.2065E+04 ( 4.3872E+02)
 Reduced CHI**2 =  11.06     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.5613
 After matrix normalization and Marquardt modification:

   12 Columns of the    27 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.9317E-03      3.03
         Variable 4  1UISO was not refined
         Variable 3  1UISO was not refined
         Variable 2   RM11 was not refined
         Variable 2  1UISO was not refined
         Variable 4   RM11 was not refined
         Variable 3  2UISO was not refined
         Variable 3   RM33 was not refined
         Variable 4  2UISO was not refined
         Variable 4   RM33 was not refined
         Variable 3  1Z    was not refined
         Variable 3   RM11 was not refined
         Variable 3  2X    was not refined

 The value of the determinant is  6.6370*10.0**(    -7)

 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:  1.937gm/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    1.328
             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: 11.343gm/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  0.353187   -0.113
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  May 01 15:31:57 2013 Page  15

 O     (  2) Values  : 1.000  0.306490  0.000000  0.250000   -0.082
             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:  4.005gm/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    1.084
             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    4.569
             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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    20.6963                                                                                                       
 Sigmas   :   0.676409                                                                                                       
 Shift/esd:       3.27                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     10.70

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.108639  9.108639  9.108639    90.000    90.000    90.000     755.719
 Sigmas   :  0.004577  0.004577  0.004577     0.000     0.000     0.000       1.139
 Recprocal metric tensor shift factor = 100%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950602  4.950602  4.950602    90.000    90.000    90.000     121.332
 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    :  4.750808  4.750808 12.978244    90.000    90.000   120.000     253.677
 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    :  3.588870  3.588870  5.183398    90.000    90.000    90.000      66.762
 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 :    471.75
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:57 2013 Page  16


 Diffractometer coefficients for powder data:
 Histogram :    1  PNT     
 C/L1/R/2Th:    4835.45    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Dif A/Pola:   0.240000    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Zero      :    6.81073    
 Sigmas    :    4.08398    
 Shift/esd :       0.00    
 Dif. Cons. Sum(shift/error)**2 :      3.89

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.469007E+00  -1.749090E-01  -1.124502E-01   1.067757E-01  -1.657100E-02  -1.398128E-01
 Sigmas   :   5.458049E-02   1.037529E-01   9.689055E-02   9.167764E-02   8.665749E-02   8.205961E-02
 Shift/esd:          -0.63          -0.18          -0.14          -0.26          -0.12          -0.11
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -1.419311E-01  -8.017540E-02  -9.460194E-03   8.857358E-02   6.121194E-03   2.817022E-02
 Sigmas   :   7.554808E-02   6.939890E-02   6.237355E-02   5.608901E-02   4.251710E-02   2.734036E-02
 Shift/esd:          -0.13          -0.18          -0.30          -0.41          -0.33          -0.15
 Background coef. sum(shift/error)**2 :      0.98

 CPU times for matrix build     1.59 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 438:     172.82 Time:    1.59 sec
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:57 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  25171.     0.1361 0.1283 0.3802 0.3037 0.0000 0.0000     0   0.068   0.983
 Powder totals     3830  25171.     0.1361 0.1283 0.3802 0.3037 0.0000 0.0000     0   0.068

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 439 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.5171E+04 ( 2.4501E+02)
 Reduced CHI**2 =  6.619     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.5193
 After matrix normalization and Marquardt modification:

   12 Columns of the    27 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.9325E-03      3.03
         Variable 4  1UISO was not refined
         Variable 2   RM11 was not refined
         Variable 3  2X    was not refined
         Variable 3   RM33 was not refined
         Variable 3  1UISO was not refined
         Variable 4   RM11 was not refined
         Variable 2  1UISO was not refined
         Variable 4  2UISO was not refined
         Variable 4   RM33 was not refined
         Variable 3  2UISO was not refined
         Variable 3   RM11 was not refined
         Variable 3  1Z    was not refined

 The value of the determinant is  6.0529*10.0**(    -7)

 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:  1.974gm/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    1.328
             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: 11.343gm/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  0.353187   -0.113
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  May 01 15:31:59 2013 Page  18

 O     (  2) Values  : 1.000  0.306490  0.000000  0.250000   -0.082
             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:  4.005gm/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    1.084
             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    4.569
             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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    47.5021                                                                                                       
 Sigmas   :   0.645503                                                                                                       
 Shift/esd:      41.53                                                                                                       
 Histogram scale factor sum(shift/error)**2 :   1724.48

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.076038  9.076038  9.076038    90.000    90.000    90.000     747.634
 Sigmas   :  0.003674  0.003674  0.003674     0.000     0.000     0.000       0.908
 Recprocal metric tensor shift factor = 100%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950602  4.950602  4.950602    90.000    90.000    90.000     121.332
 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    :  4.750808  4.750808 12.978244    90.000    90.000   120.000     253.677
 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    :  3.588870  3.588870  5.183398    90.000    90.000    90.000      66.762
 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 :    233.71
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:59 2013 Page  19


 Diffractometer coefficients for powder data:
 Histogram :    1  PNT     
 C/L1/R/2Th:    4835.45    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Dif A/Pola:   0.240000    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Zero      :    9.02128    
 Sigmas    :    3.09789    
 Shift/esd :       0.00    
 Dif. Cons. Sum(shift/error)**2 :      2.04

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.246050E+00  -1.363406E-01  -4.398475E-02   5.968571E-02   6.285600E-02  -6.462856E-02
 Sigmas   :   4.229140E-02   8.026086E-02   7.491995E-02   7.088522E-02   6.695436E-02   6.334198E-02
 Shift/esd:          -5.27           0.48           0.91          -0.66           1.19           1.19
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -6.390894E-02  -2.670955E-02  -2.618682E-02   1.380436E-02  -2.190557E-02   4.111004E-02
 Sigmas   :   5.827787E-02   5.360170E-02   4.823792E-02   4.339859E-02   3.288610E-02   2.114348E-02
 Shift/esd:           1.34           1.00          -0.35          -1.72          -0.85           0.61
 Background coef. sum(shift/error)**2 :     39.09

 CPU times for matrix build     1.59 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 439:    1843.52 Time:    1.59 sec
1Sodalite                                                           GENLES   Version Win32  May 01 15:31:59 2013 Page  20


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  19351.     0.1194 0.1048 0.2274 0.1926 0.0000 0.0000     0   0.094   0.975
 Powder totals     3830  19351.     0.1194 0.1048 0.2274 0.1926 0.0000 0.0000     0   0.094

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 440 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.9351E+04 ( 1.7828E+02)
 Reduced CHI**2 =  5.088     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.2909
 After matrix normalization and Marquardt modification:

   12 Columns of the    27 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.9296E-03      3.03
         Variable 4  2UISO was not refined
         Variable 3  1UISO was not refined
         Variable 2   RM11 was not refined
         Variable 2  1UISO was not refined
         Variable 4   RM11 was not refined
         Variable 3  2UISO was not refined
         Variable 3   RM33 was not refined
         Variable 4  1UISO was not refined
         Variable 4   RM33 was not refined
         Variable 3  1Z    was not refined
         Variable 3   RM11 was not refined
         Variable 3  2X    was not refined

 The value of the determinant is  5.7600*10.0**(    -7)

 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:  1.995gm/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    1.328
             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: 11.343gm/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  0.353187   -0.113
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  May 01 15:32:01 2013 Page  21

 O     (  2) Values  : 1.000  0.306490  0.000000  0.250000   -0.082
             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:  4.005gm/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    1.084
             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    4.569
             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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    46.0945                                                                                                       
 Sigmas   :   0.558133                                                                                                       
 Shift/esd:      -2.52                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.36

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.099678  9.099678  9.099678    90.000    90.000    90.000     753.491
 Sigmas   :  0.001318  0.001318  0.001318     0.000     0.000     0.000       0.327
 Recprocal metric tensor shift factor = 100%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950602  4.950602  4.950602    90.000    90.000    90.000     121.332
 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    :  4.750808  4.750808 12.978244    90.000    90.000   120.000     253.677
 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    :  3.588870  3.588870  5.183398    90.000    90.000    90.000      66.762
 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 :    972.43
1Sodalite                                                           GENLES   Version Win32  May 01 15:32:01 2013 Page  22


 Diffractometer coefficients for powder data:
 Histogram :    1  PNT     
 C/L1/R/2Th:    4835.45    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Dif A/Pola:   0.240000    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Zero      :    6.23972    
 Sigmas    :    1.12441    
 Shift/esd :       0.00    
 Dif. Cons. Sum(shift/error)**2 :     24.48

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.267543E+00  -1.314100E-01  -4.939573E-02   6.076328E-02   5.486335E-02  -7.466398E-02
 Sigmas   :   3.707086E-02   7.037676E-02   6.569179E-02   6.215377E-02   5.870589E-02   5.553566E-02
 Shift/esd:           0.58           0.07          -0.08           0.02          -0.14          -0.18
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -7.260117E-02  -2.712597E-02  -1.624775E-02   2.861813E-02  -1.362522E-02   4.350389E-02
 Sigmas   :   5.108797E-02   4.699237E-02   4.230932E-02   3.807149E-02   2.884614E-02   1.854070E-02
 Shift/esd:          -0.17          -0.01           0.23           0.39           0.29           0.13
 Background coef. sum(shift/error)**2 :      0.73

 CPU times for matrix build     1.63 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 440:     355.72 Time:    1.63 sec
1Sodalite                                                           GENLES   Version Win32  May 01 15:32:01 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  12375.     0.0955 0.0759 0.1571 0.1132 0.0000 0.0000     0   0.124   0.979
 Powder totals     3830  12375.     0.0955 0.0759 0.1571 0.1132 0.0000 0.0000     0   0.124

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 441 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2375E+04 ( 9.8291E+01)
 Reduced CHI**2 =  3.254     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.2983
 After matrix normalization and Marquardt modification:

   12 Columns of the    27 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.9393E-03      3.03
         Variable 4  2UISO was not refined
         Variable 3  1Z    was not refined
         Variable 2   RM11 was not refined
         Variable 2  1UISO was not refined
         Variable 4   RM11 was not refined
         Variable 3  2UISO was not refined
         Variable 3   RM33 was not refined
         Variable 4  1UISO was not refined
         Variable 4   RM33 was not refined
         Variable 3  1UISO was not refined
         Variable 3   RM11 was not refined
         Variable 3  2X    was not refined

 The value of the determinant is  6.0176*10.0**(    -7)

 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:  1.980gm/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    1.328
             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: 11.343gm/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  0.353187   -0.113
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  May 01 15:32:02 2013 Page  24

 O     (  2) Values  : 1.000  0.306490  0.000000  0.250000   -0.082
             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:  4.005gm/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    1.084
             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    4.569
             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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    48.4734                                                                                                       
 Sigmas   :   0.455951                                                                                                       
 Shift/esd:       5.22                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     27.22

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.097908  9.097908  9.097908    90.000    90.000    90.000     753.052
 Sigmas   :  0.001151  0.001151  0.001151     0.000     0.000     0.000       0.286
 Recprocal metric tensor shift factor = 100%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950602  4.950602  4.950602    90.000    90.000    90.000     121.332
 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    :  4.750808  4.750808 12.978244    90.000    90.000   120.000     253.677
 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    :  3.588870  3.588870  5.183398    90.000    90.000    90.000      66.762
 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 :      7.09
1Sodalite                                                           GENLES   Version Win32  May 01 15:32:02 2013 Page  25


 Diffractometer coefficients for powder data:
 Histogram :    1  PNT     
 C/L1/R/2Th:    4835.45    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Dif A/Pola:   0.240000    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Zero      :    5.98686    
 Sigmas    :   0.966875    
 Shift/esd :       0.00    
 Dif. Cons. Sum(shift/error)**2 :      0.27

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.235076E+00  -1.379463E-01  -3.925944E-02   6.015646E-02   6.858491E-02  -5.661932E-02
 Sigmas   :   2.965575E-02   5.627590E-02   5.253201E-02   4.970231E-02   4.694572E-02   4.441014E-02
 Shift/esd:          -1.09          -0.12           0.19          -0.01           0.29           0.41
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -5.552658E-02  -2.160709E-02  -2.675971E-02   8.778915E-03  -2.463543E-02   4.008117E-02
 Sigmas   :   4.085708E-02   3.758187E-02   3.382498E-02   3.043219E-02   2.305868E-02   1.482383E-02
 Shift/esd:           0.42           0.15          -0.31          -0.65          -0.48          -0.23
 Background coef. sum(shift/error)**2 :      2.50

 CPU times for matrix build     1.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 441:      32.36 Time:    1.61 sec
1Sodalite                                                           GENLES   Version Win32  May 01 15:32:02 2013 Page  26


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  12190.     0.0947 0.0732 0.1450 0.1022 0.0000 0.0000     0   0.125   0.978
 Powder totals     3830  12190.     0.0947 0.0732 0.1450 0.1022 0.0000 0.0000     0   0.125

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 442 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2190E+04 ( 9.6170E+01)
 Reduced CHI**2 =  3.205     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.2856
 After matrix normalization and Marquardt modification:

   12 Columns of the    27 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.9396E-03      3.03
         Variable 4  2UISO was not refined
         Variable 4   RM11 was not refined
         Variable 2   RM11 was not refined
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  2UISO was not refined
         Variable 3   RM33 was not refined
         Variable 4  1UISO was not refined
         Variable 4   RM33 was not refined
         Variable 3  1UISO was not refined
         Variable 3   RM11 was not refined
         Variable 3  2X    was not refined

 The value of the determinant is  6.0019*10.0**(    -7)

 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:  1.981gm/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    1.328
             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: 11.343gm/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  0.353187   -0.113
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  May 01 15:32:04 2013 Page  27

 O     (  2) Values  : 1.000  0.306490  0.000000  0.250000   -0.082
             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:  4.005gm/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    1.084
             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    4.569
             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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    48.5166                                                                                                       
 Sigmas   :   0.452644                                                                                                       
 Shift/esd:       0.10                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098777  9.098777  9.098777    90.000    90.000    90.000     753.267
 Sigmas   :  0.001082  0.001082  0.001082     0.000     0.000     0.000       0.269
 Recprocal metric tensor shift factor = 100%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950602  4.950602  4.950602    90.000    90.000    90.000     121.332
 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    :  4.750808  4.750808 12.978244    90.000    90.000   120.000     253.677
 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    :  3.588870  3.588870  5.183398    90.000    90.000    90.000      66.762
 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 :      1.94
1Sodalite                                                           GENLES   Version Win32  May 01 15:32:04 2013 Page  28


 Diffractometer coefficients for powder data:
 Histogram :    1  PNT     
 C/L1/R/2Th:    4835.45    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Dif A/Pola:   0.240000    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Zero      :    5.57146    
 Sigmas    :   0.909953    
 Shift/esd :       0.00    
 Dif. Cons. Sum(shift/error)**2 :      0.83

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.234724E+00  -1.380570E-01  -3.916789E-02   6.012697E-02   6.875876E-02  -5.630107E-02
 Sigmas   :   2.943320E-02   5.585385E-02   5.213821E-02   4.932961E-02   4.659363E-02   4.407675E-02
 Shift/esd:          -0.01           0.00           0.00           0.00           0.00           0.01
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -5.510411E-02  -2.118332E-02  -2.649321E-02   8.800044E-03  -2.462937E-02   4.004330E-02
 Sigmas   :   4.054996E-02   3.729973E-02   3.357181E-02   3.020457E-02   2.288591E-02   1.471251E-02
 Shift/esd:           0.01           0.01           0.01           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 442:       1.49 Time:    1.61 sec
1Sodalite                                                           GENLES   Version Win32  May 01 15:32:04 2013 Page  29


 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  12193.     0.0948 0.0732 0.1450 0.1021 0.0000 0.0000     0   0.125   0.977
 Powder totals     3830  12193.     0.0948 0.0732 0.1450 0.1021 0.0000 0.0000     0   0.125

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 443 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2193E+04 ( 9.6200E+01)
 Reduced CHI**2 =  3.206     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.2854
 After matrix normalization and Marquardt modification:

   12 Columns of the    27 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.9396E-03      3.03
         Variable 4  2UISO was not refined
         Variable 4   RM11 was not refined
         Variable 2   RM11 was not refined
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  2UISO was not refined
         Variable 3   RM33 was not refined
         Variable 4  1UISO was not refined
         Variable 4   RM33 was not refined
         Variable 3  1UISO was not refined
         Variable 3   RM11 was not refined
         Variable 3  2X    was not refined

 The value of the determinant is  6.0036*10.0**(    -7)

 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:  1.980gm/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    1.328
             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: 11.343gm/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  0.353187   -0.113
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  May 01 15:32:06 2013 Page  30

 O     (  2) Values  : 1.000  0.306490  0.000000  0.250000   -0.082
             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:  4.005gm/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    1.084
             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    4.569
             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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    48.5114                                                                                                       
 Sigmas   :   0.452664                                                                                                       
 Shift/esd:      -0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098725  9.098725  9.098725    90.000    90.000    90.000     753.254
 Sigmas   :  0.001083  0.001083  0.001083     0.000     0.000     0.000       0.269
 Recprocal metric tensor shift factor = 100%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950602  4.950602  4.950602    90.000    90.000    90.000     121.332
 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    :  4.750808  4.750808 12.978244    90.000    90.000   120.000     253.677
 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    :  3.588870  3.588870  5.183398    90.000    90.000    90.000      66.762
 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 :      0.01
1Sodalite                                                           GENLES   Version Win32  May 01 15:32:06 2013 Page  31


 Diffractometer coefficients for powder data:
 Histogram :    1  PNT     
 C/L1/R/2Th:    4835.45    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Dif A/Pola:   0.240000    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Zero      :    5.36516    
 Sigmas    :   0.909895    
 Shift/esd :       0.00    
 Dif. Cons. Sum(shift/error)**2 :      0.21

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.234707E+00  -1.380290E-01  -3.917133E-02   6.013587E-02   6.876631E-02  -5.630313E-02
 Sigmas   :   2.943642E-02   5.585980E-02   5.214368E-02   4.933478E-02   4.659851E-02   4.408146E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -5.511930E-02  -2.121226E-02  -2.652532E-02   8.774810E-03  -2.463740E-02   4.004266E-02
 Sigmas   :   4.055441E-02   3.730374E-02   3.357514E-02   3.020755E-02   2.288828E-02   1.471412E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.61 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 443:       0.21 Time:    1.63 sec
1Sodalite                                                           GENLES   Version Win32  May 01 15:32:06 2013 Page  32


 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  12188.     0.0947 0.0732 0.1450 0.1021 0.0000 0.0000     0   0.125   0.977
 Powder totals     3830  12188.     0.0947 0.0732 0.1450 0.1021 0.0000 0.0000     0   0.125

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 444 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2188E+04 ( 9.6149E+01)
 Reduced CHI**2 =  3.205     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.2856
 After matrix normalization and Marquardt modification:

   12 Columns of the    27 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.9396E-03      3.03
         Variable 4  2UISO was not refined
         Variable 4   RM11 was not refined
         Variable 2   RM11 was not refined
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  2UISO was not refined
         Variable 3   RM33 was not refined
         Variable 4  1UISO was not refined
         Variable 4   RM33 was not refined
         Variable 3  1UISO was not refined
         Variable 3   RM11 was not refined
         Variable 3  2X    was not refined

 The value of the determinant is  6.0005*10.0**(    -7)

 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:  1.980gm/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    1.328
             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: 11.343gm/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  0.353187   -0.113
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  May 01 15:32:07 2013 Page  33

 O     (  2) Values  : 1.000  0.306490  0.000000  0.250000   -0.082
             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:  4.005gm/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    1.084
             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    4.569
             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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    48.5136                                                                                                       
 Sigmas   :   0.452578                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.098866  9.098866  9.098866    90.000    90.000    90.000     753.290
 Sigmas   :  0.001082  0.001082  0.001082     0.000     0.000     0.000       0.269
 Recprocal metric tensor shift factor = 100%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950602  4.950602  4.950602    90.000    90.000    90.000     121.332
 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    :  4.750808  4.750808 12.978244    90.000    90.000   120.000     253.677
 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    :  3.588870  3.588870  5.183398    90.000    90.000    90.000      66.762
 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 :      0.05
1Sodalite                                                           GENLES   Version Win32  May 01 15:32:07 2013 Page  34


 Diffractometer coefficients for powder data:
 Histogram :    1  PNT     
 C/L1/R/2Th:    4835.45    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Dif A/Pola:   0.240000    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Zero      :    5.20094    
 Sigmas    :   0.909524    
 Shift/esd :       0.00    
 Dif. Cons. Sum(shift/error)**2 :      0.13

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.234683E+00  -1.380409E-01  -3.918097E-02   6.013213E-02   6.877776E-02  -5.627442E-02
 Sigmas   :   2.943107E-02   5.584963E-02   5.213421E-02   4.932584E-02   4.659007E-02   4.407346E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -5.507287E-02  -2.115468E-02  -2.647419E-02   8.795872E-03  -2.462747E-02   4.003674E-02
 Sigmas   :   4.054704E-02   3.729700E-02   3.356913E-02   3.020214E-02   2.288415E-02   1.471143E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 444:       0.15 Time:    1.61 sec
1Sodalite                                                           GENLES   Version Win32  May 01 15:32:07 2013 Page  35


 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  12188.     0.0947 0.0732 0.1450 0.1021 0.0000 0.0000     0   0.125   0.977
 Powder totals     3830  12188.     0.0947 0.0732 0.1450 0.1021 0.0000 0.0000     0   0.125

 No serial correlation in fit at 90% confidence for 1.913 < DWd < 2.087
 Cycle 445 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 1.2188E+04 ( 9.6142E+01)
 Reduced CHI**2 =  3.205     for   27 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1362 R(F**2) =  0.2856
 After matrix normalization and Marquardt modification:

   12 Columns of the    27 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.9396E-03      3.03
         Variable 4  2UISO was not refined
         Variable 4   RM11 was not refined
         Variable 2   RM11 was not refined
         Variable 2  1UISO was not refined
         Variable 3  1Z    was not refined
         Variable 3  2UISO was not refined
         Variable 3   RM33 was not refined
         Variable 4  1UISO was not refined
         Variable 4   RM33 was not refined
         Variable 3  1UISO was not refined
         Variable 3   RM11 was not refined
         Variable 3  2X    was not refined

 The value of the determinant is  5.9994*10.0**(    -7)

 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:  1.980gm/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    1.328
             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: 11.343gm/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  0.353187   -0.113
             Sigmas  :                            0.000000         
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

1Sodalite                                                           GENLES   Version Win32  May 01 15:32:09 2013 Page  36

 O     (  2) Values  : 1.000  0.306490  0.000000  0.250000   -0.082
             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:  4.005gm/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    1.084
             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    4.569
             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:  6.129gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    48.5133                                                                                                       
 Sigmas   :   0.452560                                                                                                       
 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    :  9.098917  9.098917  9.098917    90.000    90.000    90.000     753.302
 Sigmas   :  0.001082  0.001082  0.001082     0.000     0.000     0.000       0.269
 Recprocal metric tensor shift factor = 100%
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950602  4.950602  4.950602    90.000    90.000    90.000     121.332
 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    :  4.750808  4.750808 12.978244    90.000    90.000   120.000     253.677
 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    :  3.588870  3.588870  5.183398    90.000    90.000    90.000      66.762
 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 :      0.01
1Sodalite                                                           GENLES   Version Win32  May 01 15:32:09 2013 Page  37


 Diffractometer coefficients for powder data:
 Histogram :    1  PNT     
 C/L1/R/2Th:    4835.45    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Dif A/Pola:   0.240000    
 Sigmas    :    0.00000    
 Shift/esd :       0.00    
 Zero      :    5.09324    
 Sigmas    :   0.909457    
 Shift/esd :       0.00    
 Dif. Cons. Sum(shift/error)**2 :      0.06

 Background coefficients for histogram no.  1:
 Param.   :           1              2              3              4              5              6
 Coeff.   :   3.234674E+00  -1.380382E-01  -3.918502E-02   6.013355E-02   6.878302E-02  -5.626439E-02
 Sigmas   :   2.943035E-02   5.584823E-02   5.213290E-02   4.932459E-02   4.658889E-02   4.407235E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Param.   :           7              8              9             10             11             12
 Coeff.   :  -5.505826E-02  -2.113703E-02  -2.645771E-02   8.802762E-03  -2.462296E-02   4.003498E-02
 Sigmas   :   4.054603E-02   3.729606E-02   3.356826E-02   3.020137E-02   2.288357E-02   1.471107E-02
 Shift/esd:           0.00           0.00           0.00           0.00           0.00           0.00
 Background coef. sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.61 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 445:       0.06 Time:    1.61 sec
