1Sodalite                                                                    Version        Mar 25 14:20:56 2013 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 :
     HSTRY206 GENLES  Win32  Nov 12 14:35:18 2012 Sdsq= 0.270E+04 S/E= 0.766E-02 
 Data for bank  1 read from file PRL77411_77412-0.GSS
 The powder pattern has  3742 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  3 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   16.4830   17.1280   18.8650 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   0.0344
 Histogram no.  1 on file SOD_7TNS_TEST.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.018245  9.018245  9.018245  angles =    90.000    90.000    90.000
  volume =     733.442
 Lattice parameters for phase 2 are:
  a,b,c  =  4.950459  4.950459  4.950459  angles =    90.000    90.000    90.000
  volume =     121.321
 Lattice parameters for phase 3 are:
  a,b,c  =  4.751092  4.751092 12.976382  angles =    90.000    90.000   120.000
  volume =     253.671
 Lattice parameters for phase 4 are:
  a,b,c  =  3.597713  3.597713  5.165279  angles =    90.000    90.000    90.000
  volume =      66.857
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.151564E+04  -0.115958E+01   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02   0.745081E+01   0.000000E+00   0.378682E+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
    0.564417E+03  -0.276470E+02   0.000000E+00   0.809651E+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. 4 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.625482E+03   0.745081E+01   0.000000E+00   0.149687E+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   0.3986 for phase 1
 Minimum d-spacing used to generate reflections   0.3981 for phase 2
 Minimum d-spacing used to generate reflections   0.3788 for phase 3
 Minimum d-spacing used to generate reflections   0.3658 for phase 4
 Minimum d-spacing used to generate reflections   0.9572 for phase 1
 Minimum d-spacing used to generate reflections   0.9588 for phase 2
 Minimum d-spacing used to generate reflections   0.9187 for phase 3
 Minimum d-spacing used to generate reflections   0.8891 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4380
 Number of reflections generated for phase 1 is  1122
 Number of reflections generated for phase 2 is    76
 Number of reflections generated for phase 3 is   554
 Number of reflections generated for phase 4 is   409
 Total number of reflections generated for all phases is  2161
 CPU time =   0.03 sec. to generate reflections.
 CPU time =   0.27 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  887
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Mar 25 14:21:00 2013 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 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_TEST.EXP
 The last history record is :
     HSTRY207 POWPREF Win32  Mar 25 14:20:56 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    0    0    0    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:21:00 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  Mar 25 14:21:00 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 9.8   0
 O-2     2 O1         24    1    1.0000   0 0.1494   0 0.1410   0 0.4607   0 1.8   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 9.8   0
 NA      5 Na1         8  3(111) 1.0000   0 0.2074   0 0.2074   0 0.2074   012.5   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 1.7   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 0.3529   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3095   4 0.0000   0 0.2500   0 0.2   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  Mar 25 14:21:00 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.7   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.5   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   
    9.018245   9.018245   9.018245   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   :   1.22958E-02   8   1.22958E-02   9   1.22958E-02   A  -2.99229E-10   0  -2.99229E-10   0  -2.99229E-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   
    4.950459   4.950459   4.950459   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   :   4.08046E-02   B   4.08046E-02   C   4.08046E-02   D  -9.93018E-10   0  -9.93018E-10   0  -9.93018E-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   
    4.751092   4.751092  12.976382   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   :   5.90679E-02   E   5.90679E-02   F   5.93872E-03  10   5.90679E-02  11  -7.89461E-10   0  -7.89461E-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   
    3.597713   3.597713   5.165279   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   :   7.72586E-02  12   7.72586E-02  13   3.74811E-02  14  -1.88016E-09   0  -1.30957E-09   0  -1.30957E-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  Mar 25 14:21:00 2013 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    1.3666      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    3.6847      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.3748      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.5100      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  Mar 25 14:21:00 2013 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  Mar 25 14:21:00 2013 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 1.516E+03   0-1.160E+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.  :     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 3.787E+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  Mar 25 14:21:00 2013 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 5.644E+02   0-2.765E+01   0 0.000E+00   0 8.097E+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

 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 6.255E+02   0 7.451E+00   0 0.000E+00   0 1.497E+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.  : 0.15073E+01   0-0.75028E-01   0 0.33152E+00   0-0.67873E-01   0 0.41871E-01   0-0.45274E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.19556E-01   0-0.16701E-01   0 0.18307E-01   0-0.30900E-03   0 0.23787E-01   0 0.31316E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  : 0.19702E-01   0 0.14110E-01   0 0.65140E-02   0-0.18400E-02   0 0.19830E-02   0 0.18620E-02   0

 The constraint matrix has     24 terms
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:21:00 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  2704.1     0.0295 0.0304 0.0293 0.0321 0.0000 0.0000     0   0.527   0.979
 Powder totals     3678  2704.1     0.0295 0.0304 0.0293 0.0321 0.0000 0.0000     0   0.527

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 510 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.7041E+03 (-1.1182E+01)
 Reduced CHI**2 = 0.7386     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2143 R(F**2) =  0.2798
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1790E-02      2.75

 The value of the determinant is  3.1092*10.0**(    -5)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.034gm/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    1.738
             Sigmas  :                                        0.145
             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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.352864   -0.052
             Sigmas  :                            0.000263    0.057
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309524  0.000000  0.250000    0.157
             Sigmas  :        0.000480                        0.024
             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
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:21:03 2013 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    1.673
             Sigmas  :                                        0.215
             Shft/esd:                                         0.02
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.543
             Sigmas  :                                        0.440
             Shft/esd:                                         0.02
 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:  6.121gm/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.:    0.16012                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.36662                                                                                                       
 Sigmas   :   0.434328E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.20190                                                                                                       
 Sigmas   :   0.512107E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.68476                                                                                                       
 Sigmas   :   0.801883E-01                                                                                                   
 Shift/esd:       0.00                                                                                                       
 Wt. Frac.:    0.40182                                                                                                       
 Sigmas   :   0.523076E-02                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.37606                                                                                                       
 Sigmas   :   0.199510                                                                                                       
 Shift/esd:       0.01                                                                                                       
 Wt. Frac.:    0.23616                                                                                                       
 Sigmas   :   0.669435E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.50997                                                                                                       
 Sigmas   :   0.496782E-01                                                                                                   
 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    :  9.018245  9.018245  9.018245    90.000    90.000    90.000     733.442
 Sigmas   :  0.002170  0.002170  0.002170     0.000     0.000     0.000       0.529
 Recprocal metric tensor shift factor =  50%
 Phase  2
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:21:03 2013 Page  11

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950459  4.950459  4.950459    90.000    90.000    90.000     121.321
 Sigmas   :  0.000270  0.000270  0.000270     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.751091  4.751091 12.976383    90.000    90.000   120.000     253.671
 Sigmas   :  0.000258  0.000258  0.001358     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597716  3.597716  5.165280    90.000    90.000    90.000      66.857
 Sigmas   :  0.001114  0.001114  0.003035     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 CPU times for matrix build     2.81 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 510:       0.00 Time:    2.83 sec

 Convergence was achieved

----------------------------------------------
     Archiving SOD_7TNS_TEST.EXP as SOD_7TNS_TEST.O02
----------------------------------------------

1Sodalite                                                                    Version        Mar 25 14:21:38 2013 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 :
     HSTRY209 EXPGUI 1175 1177 (5 changes) -- 03/25/13 14:21:38                  
 Data for bank  1 read from file PRL77411_77412-0.GSS
 The powder pattern has  3742 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  3 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   16.4830   17.1280   18.8650 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   0.0344
 Histogram no.  1 on file SOD_7TNS_TEST.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.100000  9.100000  9.100000  angles =    90.000    90.000    90.000
  volume =     753.571
 Lattice parameters for phase 2 are:
  a,b,c  =  4.950459  4.950459  4.950459  angles =    90.000    90.000    90.000
  volume =     121.321
 Lattice parameters for phase 3 are:
  a,b,c  =  4.751091  4.751091 12.976383  angles =    90.000    90.000   120.000
  volume =     253.671
 Lattice parameters for phase 4 are:
  a,b,c  =  3.597716  3.597716  5.165280  angles =    90.000    90.000    90.000
  volume =      66.857
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.151564E+04  -0.115958E+01   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

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

 Profile function  3 for phase no. 2 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.100000E+02   0.745081E+01   0.000000E+00   0.378682E+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
    0.564417E+03  -0.276470E+02   0.000000E+00   0.809651E+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. 4 has the coefficients p1-p21:
    0.282128E+00   0.266028E-01   0.304261E-01   0.000000E+00
    0.625482E+03   0.745081E+01   0.000000E+00   0.149687E+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   0.3986 for phase 1
 Minimum d-spacing used to generate reflections   0.3981 for phase 2
 Minimum d-spacing used to generate reflections   0.3788 for phase 3
 Minimum d-spacing used to generate reflections   0.3658 for phase 4
 Minimum d-spacing used to generate reflections   0.9572 for phase 1
 Minimum d-spacing used to generate reflections   0.9588 for phase 2
 Minimum d-spacing used to generate reflections   0.9187 for phase 3
 Minimum d-spacing used to generate reflections   0.8891 for phase 4
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  4453
 Number of reflections generated for phase 1 is  1154
 Number of reflections generated for phase 2 is    76
 Number of reflections generated for phase 3 is   554
 Number of reflections generated for phase 4 is   409
 Total number of reflections generated for all phases is  2193
 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  900
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Mar 25 14:21:42 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 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_TEST.EXP
 The last history record is :
     HSTRY210 POWPREF Win32  Mar 25 14:21:38 2013                                
 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  Mar 25 14:21:42 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  Mar 25 14:21:42 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 9.8   0
 O-2     2 O1         24    1    1.0000   0 0.1494   0 0.1410   0 0.4607   0 1.8   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 9.8   0
 NA      5 Na1         8  3(111) 1.0000   0 0.2074   0 0.2074   0 0.2074   012.5   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 1.7   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 0.3529   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3095   4 0.0000   0 0.2500   0 0.2   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  Mar 25 14:21:42 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 1.7   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.5   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   
    9.100000   9.100000   9.100000   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   :   1.20758E-02   8   1.20758E-02   9   1.20758E-02   A  -2.93877E-10   0  -2.93877E-10   0  -2.93877E-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   
    4.950459   4.950459   4.950459   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   :   4.08046E-02   B   4.08046E-02   C   4.08046E-02   D  -9.93018E-10   0  -9.93018E-10   0  -9.93018E-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   
    4.751091   4.751091  12.976383   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   :   5.90680E-02   E   5.90680E-02   F   5.93872E-03  10   5.90680E-02  11  -7.89461E-10   0  -7.89461E-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   
    3.597716   3.597716   5.165280   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   :   7.72585E-02  12   7.72585E-02  13   3.74811E-02  14  -1.88016E-09   0  -1.30957E-09   0  -1.30957E-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  Mar 25 14:21:42 2013 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    1.3666      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    3.6848      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.3761      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.5100      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  Mar 25 14:21:42 2013 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  Mar 25 14:21:42 2013 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 1.516E+03   0-1.160E+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.  :     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 3.787E+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  Mar 25 14:21:42 2013 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 5.644E+02   0-2.765E+01   0 0.000E+00   0 8.097E+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

 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 6.255E+02   0 7.451E+00   0 0.000E+00   0 1.497E+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.  : 0.15073E+01   0-0.75028E-01   0 0.33152E+00   0-0.67873E-01   0 0.41871E-01   0-0.45274E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.19556E-01   0-0.16701E-01   0 0.18307E-01   0-0.30900E-03   0 0.23787E-01   0 0.31316E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  : 0.19702E-01   0 0.14110E-01   0 0.65140E-02   0-0.18400E-02   0 0.19830E-02   0 0.18620E-02   0
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:21:42 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  3890.1     0.0354 0.0380 0.0419 0.0443 0.0000 0.0000     0   0.369   0.978
 Powder totals     3678  3890.1     0.0354 0.0380 0.0419 0.0443 0.0000 0.0000     0   0.369

 No serial correlation in fit at 90% confidence for 1.906 < DWd < 2.094
 Cycle 511 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8901E+03 ( 2.6775E+00)
 Reduced CHI**2 =  1.063     for   17 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2821

 CPU times for matrix build     4.48 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 511:       0.00 Time:    4.48 sec

----------------------------------------------
     Archiving SOD_7TNS_TEST.EXP as SOD_7TNS_TEST.O04
----------------------------------------------

1Sodalite                                                                    Version        Mar 25 14:22:28 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 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_TEST.EXP
 The last history record is :
     HSTRY212 EXPGUI 1175 1177 (5 changes) -- 03/25/13 14:22:27                  
 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  Mar 25 14:22:28 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 
 
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 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 9.8   0
 O-2     2 O1         24    1    1.0000   0 0.1494   0 0.1410   0 0.4607   0 1.8   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 9.8   0
 NA      5 Na1         8  3(111) 1.0000   0 0.2074   0 0.2074   0 0.2074   012.5   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 1.7   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 0.3529   2-0.1   3
 O       2 O          18 2(100)  1.0000   0 0.3095   4 0.0000   0 0.2500   0 0.2   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  Mar 25 14:22:28 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 1.7   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.5   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   
    9.100000   9.100000   9.100000   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.950459   4.950459   4.950459   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   :   4.08046E-02   8   4.08046E-02   9   4.08046E-02   A  -9.93018E-10   0  -9.93018E-10   0  -9.93018E-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 3 are:
     a          b          c          alpha      beta     gamma   
    4.751091   4.751091  12.976383   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   :   5.90680E-02   B   5.90680E-02   C   5.93872E-03   D   5.90680E-02   E  -7.89461E-10   0  -7.89461E-10   0
 Constr. :          1.000  2          1.000  2          1.000  3          1.000  2          0.000  0          0.000  0

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.597716   3.597716   5.165280   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   :   7.72585E-02   F   7.72585E-02  10   3.74811E-02  11  -1.88016E-09   0  -1.30957E-09   0  -1.30957E-09   0
 Constr. :          1.000  4          1.000  4          1.000  5          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:    1.3666      12
 Dmp/Cnst:    0     1.000  6
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 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    3.6848      13
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.3761      14
 Dmp/Cnst:    0     1.000  8

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.5100      15
 Dmp/Cnst:    0     1.000  9

 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.:    0.0000       0
 Dmp/Cnst:    0     0.000  0
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 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:

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

 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 1.516E+03  16-1.160E+00  17 0.000E+00   0 0.000E+00  18
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 10      1.000 11      0.000  0      1.000 12
 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 3.787E+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 5.644E+02   0-2.765E+01   0 0.000E+00   0 8.097E+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

 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 6.255E+02   0 7.451E+00   0 0.000E+00   0 1.497E+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.  : 0.15073E+01   0-0.75028E-01   0 0.33152E+00   0-0.67873E-01   0 0.41871E-01   0-0.45274E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.19556E-01   0-0.16701E-01   0 0.18307E-01   0-0.30900E-03   0 0.23787E-01   0 0.31316E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  : 0.19702E-01   0 0.14110E-01   0 0.65140E-02   0-0.18400E-02   0 0.19830E-02   0 0.18620E-02   0

 The constraint matrix has     24 terms
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:28 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  3890.1     0.0354 0.0380 0.0419 0.0443 0.0000 0.0000     0   0.369   0.978
 Powder totals     3678  3890.1     0.0354 0.0380 0.0419 0.0443 0.0000 0.0000     0   0.369

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 512 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.8901E+03 ( 2.7016E+00)
 Reduced CHI**2 =  1.063     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2821
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2637E-03      3.58

 The value of the determinant is  2.2240*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:  1.979gm/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    1.637
             Sigmas  :                                        0.175
             Shft/esd:                                        -0.58
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.33

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.33
 Calculated unit cell formula weight:   828.800, density: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.352618   -0.033
             Sigmas  :                            0.000319    0.068
             Shft/esd:                               -0.77     0.28
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.67

 O     (  2) Values  : 1.000  0.309205  0.000000  0.250000    0.156
             Sigmas  :        0.000582                        0.029
             Shft/esd:           -0.55                        -0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.30

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.97
 Calculated unit cell formula weight:   611.766, density:  4.005gm/cm**3
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 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    1.617
             Sigmas  :                                        0.260
             Shft/esd:                                        -0.21
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.127
             Sigmas  :                                        0.530
             Shft/esd:                                        -0.78
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.61

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.66
 Calculated unit cell formula weight:   246.436, density:  6.121gm/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.:    0.13602                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.68950                                                                                                       
 Sigmas   :   0.889939E-01                                                                                                   
 Shift/esd:       3.63                                                                                                       
 Wt. Frac.:    0.21203                                                                                                       
 Sigmas   :   0.880041E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.51283                                                                                                       
 Sigmas   :   0.225419                                                                                                       
 Shift/esd:       3.67                                                                                                       
 Wt. Frac.:    0.41804                                                                                                       
 Sigmas   :   0.121521E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.26867                                                                                                       
 Sigmas   :   0.365934                                                                                                       
 Shift/esd:       2.44                                                                                                       
 Wt. Frac.:    0.23392                                                                                                       
 Sigmas   :   0.104608E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     32.61

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.97565                                                                                                       
 Sigmas   :   0.144907                                                                                                       
 Shift/esd:      -3.69                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     13.60

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950558  4.950558  4.950558    90.000    90.000    90.000     121.328
 Sigmas   :  0.000323  0.000323  0.000323     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.751970  4.751970 12.972707    90.000    90.000   120.000     253.693
 Sigmas   :  0.000304  0.000304  0.001640     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.596155  3.596155  5.172274    90.000    90.000    90.000      66.890
 Sigmas   :  0.001349  0.001349  0.003669     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    147.07

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.156E+03 -8.756E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.588E+02  2.424E+01             1.332E+01                      
 Shift/esd:                                                   3.57      -0.63                 -0.86                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     13.87

 CPU times for matrix build     2.91 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 512:     141.87 Time:    2.91 sec
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 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  3678  3765.3     0.0348 0.0378 0.0452 0.0477 0.0000 0.0000     0   0.378   0.978
 Powder totals     3678  3765.3     0.0348 0.0378 0.0452 0.0477 0.0000 0.0000     0   0.378

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 513 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7653E+03 ( 1.2422E+00)
 Reduced CHI**2 =  1.029     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2655
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1624E-03      3.79

 The value of the determinant is  1.4290*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:  1.979gm/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    1.607
             Sigmas  :                                        0.169
             Shft/esd:                                        -0.18
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.03
 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  0.352526   -0.030
             Sigmas  :                            0.000330    0.071
             Shft/esd:                               -0.28     0.05
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 O     (  2) Values  : 1.000  0.309033  0.000000  0.250000    0.157
             Sigmas  :        0.000590                        0.030
             Shft/esd:           -0.29                         0.04
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.17
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
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 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    1.588
             Sigmas  :                                        0.274
             Shft/esd:                                        -0.11
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.859
             Sigmas  :                                        0.552
             Shft/esd:                                        -0.49
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.24

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.25
 Calculated unit cell formula weight:   246.436, density:  6.118gm/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.:    0.11914                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.97878                                                                                                       
 Sigmas   :   0.142393                                                                                                       
 Shift/esd:       2.03                                                                                                       
 Wt. Frac.:    0.21752                                                                                                       
 Sigmas   :   0.122480E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.26874                                                                                                       
 Sigmas   :   0.371005                                                                                                       
 Shift/esd:       2.04                                                                                                       
 Wt. Frac.:    0.42751                                                                                                       
 Sigmas   :   0.172340E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.21506                                                                                                       
 Sigmas   :   0.544811                                                                                                       
 Shift/esd:       1.74                                                                                                       
 Wt. Frac.:    0.23583                                                                                                       
 Sigmas   :   0.136079E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     11.30

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.74591                                                                                                       
 Sigmas   :   0.155640                                                                                                       
 Shift/esd:      -1.48                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.18

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950610  4.950610  4.950610    90.000    90.000    90.000     121.332
 Sigmas   :  0.000322  0.000322  0.000322     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.752416  4.752416 12.970653    90.000    90.000   120.000     253.701
 Sigmas   :  0.000311  0.000311  0.001673     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.595393  3.595393  5.175816    90.000    90.000    90.000      66.907
 Sigmas   :  0.001357  0.001357  0.003572     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     37.48

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.755E+03 -2.407E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.737E+02  4.402E+01             2.140E+01                      
 Shift/esd:                                                   4.75      -0.70                 -3.17                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     33.04

 CPU times for matrix build     2.89 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 513:      67.86 Time:    2.89 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:34 2013 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  3648.4     0.0342 0.0375 0.0421 0.0466 0.0000 0.0000     0   0.391   0.978
 Powder totals     3678  3648.4     0.0342 0.0375 0.0421 0.0466 0.0000 0.0000     0   0.391

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 514 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6484E+03 (-1.2442E-01)
 Reduced CHI**2 = 0.9971     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2717
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9273E-04      4.03

 The value of the determinant is  7.3726*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.979gm/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    1.594
             Sigmas  :                                        0.158
             Shft/esd:                                        -0.08
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 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  0.352489   -0.032
             Sigmas  :                            0.000316    0.068
             Shft/esd:                               -0.12    -0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.308931  0.000000  0.250000    0.158
             Sigmas  :        0.000562                        0.029
             Shft/esd:           -0.18                         0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.05
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
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 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    1.563
             Sigmas  :                                        0.263
             Shft/esd:                                        -0.09
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.709
             Sigmas  :                                        0.523
             Shft/esd:                                        -0.29
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.08

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.09
 Calculated unit cell formula weight:   246.436, density:  6.116gm/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.:    0.98806E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.44576                                                                                                       
 Sigmas   :   0.210268                                                                                                       
 Shift/esd:       2.22                                                                                                       
 Wt. Frac.:    0.22296                                                                                                       
 Sigmas   :   0.148946E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.50822                                                                                                       
 Sigmas   :   0.555543                                                                                                       
 Shift/esd:       2.23                                                                                                       
 Wt. Frac.:    0.43793                                                                                                       
 Sigmas   :   0.210112E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.86516                                                                                                       
 Sigmas   :   0.776833                                                                                                       
 Shift/esd:       2.12                                                                                                       
 Wt. Frac.:    0.24030                                                                                                       
 Sigmas   :   0.159969E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     14.42

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.36722                                                                                                       
 Sigmas   :   0.179068                                                                                                       
 Shift/esd:      -2.11                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      4.47

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950638  4.950638  4.950638    90.000    90.000    90.000     121.334
 Sigmas   :  0.000305  0.000305  0.000305     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.752579  4.752579 12.969517    90.000    90.000   120.000     253.696
 Sigmas   :  0.000296  0.000296  0.001595     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.594984  3.594984  5.177415    90.000    90.000    90.000      66.912
 Sigmas   :  0.001275  0.001275  0.003297     0.000     0.000     0.000       0.034
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      7.54

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.567E+03 -7.003E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.528E+03  9.334E+01             3.715E+01                      
 Shift/esd:                                                   4.99      -0.98                 -5.39                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     54.93

 CPU times for matrix build     2.84 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 514:      79.03 Time:    2.86 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:37 2013 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  4130.3     0.0364 0.0394 0.0497 0.0526 0.0000 0.0000     0   0.344   0.968
 Powder totals     3678  4130.3     0.0364 0.0394 0.0497 0.0526 0.0000 0.0000     0   0.344

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 515 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1303E+03 ( 5.5094E+00)
 Reduced CHI**2 =  1.129     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2629
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3839E-04      4.42

 The value of the determinant is  2.8077*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.979gm/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    1.582
             Sigmas  :                                        0.173
             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  0.352467   -0.034
             Sigmas  :                            0.000348    0.074
             Shft/esd:                               -0.06    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.308829  0.000000  0.250000    0.156
             Sigmas  :        0.000618                        0.031
             Shft/esd:           -0.16                        -0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.04
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
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 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    1.542
             Sigmas  :                                        0.289
             Shft/esd:                                        -0.07
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.601
             Sigmas  :                                        0.570
             Shft/esd:                                        -0.19
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.04
 Calculated unit cell formula weight:   246.436, density:  6.116gm/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.:    0.77128E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.21379                                                                                                       
 Sigmas   :   0.440291                                                                                                       
 Shift/esd:       1.74                                                                                                       
 Wt. Frac.:    0.22869                                                                                                       
 Sigmas   :   0.241660E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.54138                                                                                                       
 Sigmas   :    1.16842                                                                                                       
 Shift/esd:       1.74                                                                                                       
 Wt. Frac.:    0.44864                                                                                                       
 Sigmas   :   0.338379E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    11.6043                                                                                                       
 Sigmas   :    1.59276                                                                                                       
 Shift/esd:       1.72                                                                                                       
 Wt. Frac.:    0.24553                                                                                                       
 Sigmas   :   0.254263E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      9.03

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.00996                                                                                                       
 Sigmas   :   0.242386                                                                                                       
 Shift/esd:      -1.47                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      2.17

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950661  4.950661  4.950661    90.000    90.000    90.000     121.336
 Sigmas   :  0.000335  0.000335  0.000335     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  3
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.752629  4.752629 12.968706    90.000    90.000   120.000     253.685
 Sigmas   :  0.000327  0.000327  0.001748     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.594595  3.594595  5.178347    90.000    90.000    90.000      66.910
 Sigmas   :  0.001388  0.001388  0.003565     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.10

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.435E+04 -3.304E+02  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              5.299E+03  3.002E+02             9.297E+01                      
 Shift/esd:                                                   2.56      -1.73                 -4.69                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     31.60

 CPU times for matrix build     2.78 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 515:      44.68 Time:    2.78 sec
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 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  3678  4827.5     0.0394 0.0419 0.0594 0.0602 0.0000 0.0000     0   0.293   0.943
 Powder totals     3678  4827.5     0.0394 0.0419 0.0594 0.0602 0.0000 0.0000     0   0.293

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 516 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.8275E+03 ( 1.3659E+01)
 Reduced CHI**2 =  1.319     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2608
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1489E-04      4.83

 The value of the determinant is  1.0345*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.979gm/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    1.574
             Sigmas  :                                        0.192
             Shft/esd:                                        -0.05
 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  0.352447   -0.033
             Sigmas  :                            0.000389    0.083
             Shft/esd:                               -0.05     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.308745  0.000000  0.250000    0.152
             Sigmas  :        0.000688                        0.035
             Shft/esd:           -0.12                        -0.10
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.03
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
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 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    1.531
             Sigmas  :                                        0.320
             Shft/esd:                                        -0.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.535
             Sigmas  :                                        0.632
             Shft/esd:                                        -0.10
 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:  6.116gm/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.:    0.70484E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.54848                                                                                                       
 Sigmas   :    1.02961                                                                                                       
 Shift/esd:       0.33                                                                                                       
 Wt. Frac.:    0.23076                                                                                                       
 Sigmas   :   0.515051E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.40696                                                                                                       
 Sigmas   :    2.73200                                                                                                       
 Shift/esd:       0.32                                                                                                       
 Wt. Frac.:    0.45155                                                                                                       
 Sigmas   :   0.719239E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    12.7849                                                                                                       
 Sigmas   :    3.68890                                                                                                       
 Shift/esd:       0.32                                                                                                       
 Wt. Frac.:    0.24721                                                                                                       
 Sigmas   :   0.536959E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.31

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :   0.989880                                                                                                       
 Sigmas   :   0.321071                                                                                                       
 Shift/esd:      -0.06                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950683  4.950683  4.950683    90.000    90.000    90.000     121.338
 Sigmas   :  0.000373  0.000373  0.000373     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  3
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.752643  4.752643 12.967989    90.000    90.000   120.000     253.673
 Sigmas   :  0.000364  0.000364  0.001938     0.000     0.000     0.000       0.032
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.594184  3.594184  5.178925    90.000    90.000    90.000      66.902
 Sigmas   :  0.001531  0.001531  0.003929     0.000     0.000     0.000       0.041
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.26

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.716E+03 -5.683E+02  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.642E+04  8.043E+02             2.208E+02                      
 Shift/esd:                                                  -0.81      -0.59                 -2.47                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      7.08

 CPU times for matrix build     2.77 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 516:       8.50 Time:    2.77 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:42 2013 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  4172.9     0.0366 0.0412 0.0482 0.0547 0.0000 0.0000     0   0.352   0.968
 Powder totals     3678  4172.9     0.0366 0.0412 0.0482 0.0547 0.0000 0.0000     0   0.352

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 517 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.1729E+03 ( 6.0073E+00)
 Reduced CHI**2 =  1.140     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2925
 After matrix normalization and Marquardt modification:

    1 Columns of the    19 Column matrix are 0.0
 Full matrix recip. condition value & -log10 =   0.4971E-04      4.30
         Variable 1  1PF 6 was not refined

 The value of the determinant is  5.0302*10.0**(    -9)

 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:  1.979gm/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    1.530
             Sigmas  :                                        0.164
             Shft/esd:                                        -0.26
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.07
 Calculated unit cell formula weight:   828.800, density: 11.342gm/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  0.352821    0.033
             Sigmas  :                            0.000331    0.071
             Shft/esd:                                1.13     0.92
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    2.12

 O     (  2) Values  : 1.000  0.308005  0.000000  0.250000    0.134
             Sigmas  :        0.000579                        0.030
             Shft/esd:           -1.28                        -0.59
 O        moved  0.00A     sum(shift/e.s.d)**2 :    1.98

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      4.10
 Calculated unit cell formula weight:   611.766, density:  4.005gm/cm**3
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 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    1.525
             Sigmas  :                                        0.272
             Shft/esd:                                        -0.02
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.085
             Sigmas  :                                        0.535
             Shft/esd:                                        -0.84
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.71

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.71
 Calculated unit cell formula weight:   246.436, density:  6.117gm/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.:    0.83213E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.94301                                                                                                       
 Sigmas   :   0.224270                                                                                                       
 Shift/esd:      -2.70                                                                                                       
 Wt. Frac.:    0.22595                                                                                                       
 Sigmas   :   0.133279E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.89564                                                                                                       
 Sigmas   :   0.542902                                                                                                       
 Shift/esd:      -2.78                                                                                                       
 Wt. Frac.:    0.44745                                                                                                       
 Sigmas   :   0.170000E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    10.6617                                                                                                       
 Sigmas   :   0.876914                                                                                                       
 Shift/esd:      -2.42                                                                                                       
 Wt. Frac.:    0.24339                                                                                                       
 Sigmas   :   0.151462E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     20.90

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.17421                                                                                                       
 Sigmas   :   0.552350E-01                                                                                                   
 Shift/esd:       3.34                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     11.14

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950731  4.950731  4.950731    90.000    90.000    90.000     121.341
 Sigmas   :  0.000320  0.000320  0.000320     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.752823  4.752823 12.967606    90.000    90.000   120.000     253.684
 Sigmas   :  0.000313  0.000313  0.001659     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592306  3.592306  5.183031    90.000    90.000    90.000      66.885
 Sigmas   :  0.001279  0.001279  0.003300     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     27.89

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.717E+03 -5.683E+02  0.000E+00  2.154E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.570E-01  0.000E+00             1.527E+00                      
 Shift/esd:                                                   2.78       0.00                  2.82                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     15.68

 CPU times for matrix build     2.80 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 517:      83.69 Time:    2.80 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:45 2013 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  3678  4092.1     0.0363 0.0411 0.0470 0.0542 0.0000 0.0000     0   0.360   0.966
 Powder totals     3678  4092.1     0.0363 0.0411 0.0470 0.0542 0.0000 0.0000     0   0.360

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 518 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 4.0921E+03 ( 5.0623E+00)
 Reduced CHI**2 =  1.118     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2760
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.4339E-07      7.36

 The value of the determinant is  1.8982*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:  1.979gm/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    1.544
             Sigmas  :                                        0.161
             Shft/esd:                                         0.08
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.342gm/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  0.352861    0.022
             Sigmas  :                            0.000331    0.075
             Shft/esd:                                0.12    -0.15
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.308069  0.000000  0.250000    0.136
             Sigmas  :        0.000564                        0.028
             Shft/esd:            0.11                         0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.05
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
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 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    1.575
             Sigmas  :                                        0.271
             Shft/esd:                                         0.19
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.039
             Sigmas  :                                        0.516
             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 :      0.04
 Calculated unit cell formula weight:   246.436, density:  6.118gm/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.:    0.14102                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.64528                                                                                                       
 Sigmas   :   0.194524                                                                                                       
 Shift/esd:      -6.67                                                                                                       
 Wt. Frac.:    0.21407                                                                                                       
 Sigmas   :   0.198918E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.31909                                                                                                       
 Sigmas   :   0.483174                                                                                                       
 Shift/esd:      -7.40                                                                                                       
 Wt. Frac.:    0.41481                                                                                                       
 Sigmas   :   0.271554E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.94760                                                                                                       
 Sigmas   :   0.752620                                                                                                       
 Shift/esd:      -6.26                                                                                                       
 Wt. Frac.:    0.23010                                                                                                       
 Sigmas   :   0.224173E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :    138.53

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.72462                                                                                                       
 Sigmas   :   0.691672E-01                                                                                                   
 Shift/esd:       7.96                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     63.32

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950740  4.950740  4.950740    90.000    90.000    90.000     121.342
 Sigmas   :  0.000320  0.000320  0.000320     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  3
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.752862  4.752862 12.967390    90.000    90.000   120.000     253.684
 Sigmas   :  0.000313  0.000313  0.001657     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.592176  3.592176  5.183129    90.000    90.000    90.000      66.882
 Sigmas   :  0.001242  0.001242  0.003123     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.35

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  7.206E+03 -5.314E+02  0.000E+00  1.240E+01  0.000E+00  0.000E+00
 Sigmas   :                                              4.087E+02  2.961E+01             1.648E+00                      
 Shift/esd:                                                  -2.50       2.49                 12.43                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    166.98

 CPU times for matrix build     2.77 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 518:     369.42 Time:    2.77 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:48 2013 Page  30


 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  3678  6683.1     0.0464 0.0475 0.0935 0.0799 0.0000 0.0000     0   0.213   0.960
 Powder totals     3678  6683.1     0.0464 0.0475 0.0935 0.0799 0.0000 0.0000     0   0.213

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 519 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 6.6831E+03 ( 3.5351E+01)
 Reduced CHI**2 =  1.826     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2617
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2497E-05      5.60

 The value of the determinant is  1.0354*10.0**(   -10)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.979gm/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    1.578
             Sigmas  :                                        0.253
             Shft/esd:                                         0.13
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 Calculated unit cell formula weight:   828.800, density: 11.342gm/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  0.352683   -0.011
             Sigmas  :                            0.000527    0.119
             Shft/esd:                               -0.34    -0.28
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.19

 O     (  2) Values  : 1.000  0.308528  0.000000  0.250000    0.147
             Sigmas  :        0.000902                        0.045
             Shft/esd:            0.51                         0.24
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.32

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.51
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:51 2013 Page  31


 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    1.637
             Sigmas  :                                        0.431
             Shft/esd:                                         0.14
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.198
             Sigmas  :                                        0.807
             Shft/esd:                                         0.20
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.119gm/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.:    0.13712                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.69297                                                                                                       
 Sigmas   :   0.140982                                                                                                       
 Shift/esd:       0.34                                                                                                       
 Wt. Frac.:    0.21418                                                                                                       
 Sigmas   :   0.140159E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.48346                                                                                                       
 Sigmas   :   0.332311                                                                                                       
 Shift/esd:       0.49                                                                                                       
 Wt. Frac.:    0.41868                                                                                                       
 Sigmas   :   0.180397E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.11446                                                                                                       
 Sigmas   :   0.556941                                                                                                       
 Shift/esd:       0.30                                                                                                       
 Wt. Frac.:    0.23001                                                                                                       
 Sigmas   :   0.161318E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.45

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.10189                                                                                                       
 Sigmas   :   0.124038                                                                                                       
 Shift/esd:       3.04                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      9.25

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950697  4.950697  4.950697    90.000    90.000    90.000     121.339
 Sigmas   :  0.000499  0.000499  0.000499     0.000     0.000     0.000       0.037
 Recprocal metric tensor shift factor =  50%
 Phase  3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:51 2013 Page  32

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.752826  4.752826 12.968391    90.000    90.000   120.000     253.700
 Sigmas   :  0.000497  0.000497  0.002676     0.000     0.000     0.000       0.045
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.593533  3.593533  5.181049    90.000    90.000    90.000      66.905
 Sigmas   :  0.001964  0.001964  0.004886     0.000     0.000     0.000       0.056
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      5.26

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.867E+03 -2.196E+02  0.000E+00  3.241E+01  0.000E+00  0.000E+00
 Sigmas   :                                              1.451E+03  1.050E+02             5.789E+00                      
 Shift/esd:                                                  -5.98       5.94                  6.91                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    118.79

 CPU times for matrix build     2.83 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 519:     134.09 Time:    2.83 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:51 2013 Page  33


 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  3678  3645.9     0.0342 0.0383 0.0407 0.0470 0.0000 0.0000     0   0.393   0.957
 Powder totals     3678  3645.9     0.0342 0.0383 0.0407 0.0470 0.0000 0.0000     0   0.393

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 520 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6459E+03 (-1.5368E-01)
 Reduced CHI**2 = 0.9964     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2805
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1154E-03      3.94

 The value of the determinant is  5.1050*10.0**(    -9)

 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:  1.979gm/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    1.595
             Sigmas  :                                        0.151
             Shft/esd:                                         0.12
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.342gm/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  0.352550   -0.018
             Sigmas  :                            0.000308    0.067
             Shft/esd:                               -0.43    -0.09
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.20

 O     (  2) Values  : 1.000  0.308746  0.000000  0.250000    0.145
             Sigmas  :        0.000537                        0.027
             Shft/esd:            0.40                        -0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.17

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.36
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:54 2013 Page  34


 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    1.697
             Sigmas  :                                        0.260
             Shft/esd:                                         0.23
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.357
             Sigmas  :                                        0.486
             Shft/esd:                                         0.33
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.11

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.16
 Calculated unit cell formula weight:   246.436, density:  6.116gm/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.:    0.16519                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.36409                                                                                                       
 Sigmas   :   0.978925E-01                                                                                                   
 Shift/esd:      -3.36                                                                                                       
 Wt. Frac.:    0.20789                                                                                                       
 Sigmas   :   0.118177E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.56951                                                                                                       
 Sigmas   :   0.240042                                                                                                       
 Shift/esd:      -3.81                                                                                                       
 Wt. Frac.:    0.40155                                                                                                       
 Sigmas   :   0.161602E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.97316                                                                                                       
 Sigmas   :   0.379511                                                                                                       
 Shift/esd:      -3.01                                                                                                       
 Wt. Frac.:    0.22537                                                                                                       
 Sigmas   :   0.133222E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     34.83

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.49567                                                                                                       
 Sigmas   :   0.106608                                                                                                       
 Shift/esd:       3.69                                                                                                       
 Histogram scale factor sum(shift/error)**2 :     13.64

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950691  4.950691  4.950691    90.000    90.000    90.000     121.338
 Sigmas   :  0.000295  0.000295  0.000295     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.752786  4.752786 12.968401    90.000    90.000   120.000     253.696
 Sigmas   :  0.000290  0.000290  0.001569     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.594050  3.594050  5.179760    90.000    90.000    90.000      66.908
 Sigmas   :  0.001187  0.001187  0.002986     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      2.50

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.584E+03 -1.999E+02  0.000E+00  5.028E+01  0.000E+00  0.000E+00
 Sigmas   :                                              5.391E+02  3.712E+01             9.479E+00                      
 Shift/esd:                                                  -1.05       1.06                  3.77                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     16.45

 CPU times for matrix build     2.81 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 520:      68.66 Time:    2.81 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:54 2013 Page  36


 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  3678  3701.9     0.0345 0.0379 0.0428 0.0468 0.0000 0.0000     0   0.386   0.948
 Powder totals     3678  3701.9     0.0345 0.0379 0.0428 0.0468 0.0000 0.0000     0   0.386

 No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
 Cycle 521 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.7019E+03 ( 5.0120E-01)
 Reduced CHI**2 =  1.012     for   19 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2650
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1598E-03      3.80

 The value of the determinant is  1.3059*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.979gm/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    1.598
             Sigmas  :                                        0.161
             Shft/esd:                                         0.02
 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: 11.342gm/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  0.352486   -0.021
             Sigmas  :                            0.000329    0.071
             Shft/esd:                               -0.20    -0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.308837  0.000000  0.250000    0.145
             Sigmas  :        0.000575                        0.029
             Shft/esd:            0.16                         0.00
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.07
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:56 2013 Page  37


 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    1.726
             Sigmas  :                                        0.277
             Shft/esd:                                         0.10
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.468
             Sigmas  :                                        0.517
             Shft/esd:                                         0.21
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.116gm/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.:    0.15283                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.49017                                                                                                       
 Sigmas   :   0.793072E-01                                                                                                   
 Shift/esd:       1.59                                                                                                       
 Wt. Frac.:    0.21013                                                                                                       
 Sigmas   :   0.883317E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.92380                                                                                                       
 Sigmas   :   0.191840                                                                                                       
 Shift/esd:       1.85                                                                                                       
 Wt. Frac.:    0.40840                                                                                                       
 Sigmas   :   0.118127E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.45312                                                                                                       
 Sigmas   :   0.314018                                                                                                       
 Shift/esd:       1.53                                                                                                       
 Wt. Frac.:    0.22864                                                                                                       
 Sigmas   :   0.101558E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      8.27

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.35441                                                                                                       
 Sigmas   :   0.126124                                                                                                       
 Shift/esd:      -1.12                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.25

 Lattice parameters for powder data:
 Phase  2
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950684  4.950684  4.950684    90.000    90.000    90.000     121.338
 Sigmas   :  0.000312  0.000312  0.000312     0.000     0.000     0.000       0.023
 Recprocal metric tensor shift factor =  50%
 Phase  3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:22:56 2013 Page  38

                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.752766  4.752766 12.968467    90.000    90.000   120.000     253.695
 Sigmas   :  0.000308  0.000308  0.001667     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.594285  3.594285  5.179163    90.000    90.000    90.000      66.909
 Sigmas   :  0.001262  0.001262  0.003198     0.000     0.000     0.000       0.035
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.48

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.012E+03 -2.232E+02  0.000E+00  4.481E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.726E+02  4.523E+01             1.301E+01                      
 Shift/esd:                                                   1.27      -1.03                 -0.84                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      3.39

 CPU times for matrix build     2.83 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 521:      13.71 Time:    2.83 sec

----------------------------------------------
     Archiving SOD_7TNS_TEST.EXP as SOD_7TNS_TEST.O06
----------------------------------------------

1Sodalite                                                                    Version        Mar 25 14:23:12 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 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_TEST.EXP
 The last history record is :
     HSTRY214 EXPGUI 1175 1177 (1 changes) -- 03/25/13 14:23:12                  
 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  Mar 25 14:23:12 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  Mar 25 14:23:12 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 9.8   0
 O-2     2 O1         24    1    1.0000   0 0.1494   0 0.1410   0 0.4607   0 1.8   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 9.8   0
 NA      5 Na1         8  3(111) 1.0000   0 0.2074   0 0.2074   0 0.2074   012.5   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 1.6   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 0.3525   2 0.0   3
 O       2 O          18 2(100)  1.0000   0 0.3088   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  Mar 25 14:23:12 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 1.7   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 6.5   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   
    9.100000   9.100000   9.100000   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   :   1.20758E-02   8   1.20758E-02   9   1.20758E-02   A  -2.93877E-10   0  -2.93877E-10   0  -2.93877E-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   
    4.950684   4.950684   4.950684   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   :   4.08009E-02   B   4.08009E-02   C   4.08009E-02   D  -9.92927E-10   0  -9.92927E-10   0  -9.92927E-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   
    4.752766   4.752766  12.968467   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   :   5.90263E-02   E   5.90263E-02   F   5.94597E-03  10   5.90263E-02  11  -7.89665E-10   0  -7.89665E-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   
    3.594285   3.594285   5.179163   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   :   7.74061E-02  12   7.74061E-02  13   3.72804E-02  14  -1.88375E-09   0  -1.30730E-09   0  -1.30730E-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
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 Hist Elm:    PNT   1 1   nc
 Fraction:    1.4902      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    3.9238      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.4531      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    2.3544      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  Mar 25 14:23:12 2013 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  Mar 25 14:23:12 2013 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 3.012E+03  19-2.232E+02  1A 0.000E+00   0 4.481E+01  1B
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      1.000 12      0.000  0      1.000 13
 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  Mar 25 14:23:12 2013 Page   8


 Profile coeff. for function type  3, phase no.  2 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.000E+01   0 7.451E+00   0 0.000E+00   0 3.787E+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

 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 5.644E+02   0-2.765E+01   0 0.000E+00   0 8.097E+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

 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 6.255E+02   0 7.451E+00   0 0.000E+00   0 1.497E+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.  : 0.15073E+01   0-0.75028E-01   0 0.33152E+00   0-0.67873E-01   0 0.41871E-01   0-0.45274E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.19556E-01   0-0.16701E-01   0 0.18307E-01   0-0.30900E-03   0 0.23787E-01   0 0.31316E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  : 0.19702E-01   0 0.14110E-01   0 0.65140E-02   0-0.18400E-02   0 0.19830E-02   0 0.18620E-02   0

 The constraint matrix has     27 terms
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 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  3678  3612.7     0.0341 0.0377 0.0399 0.0454 0.0000 0.0000     0   0.396   0.950
 Powder totals     3678  3612.7     0.0341 0.0377 0.0399 0.0454 0.0000 0.0000     0   0.396

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 522 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.6127E+03 (-5.2959E-01)
 Reduced CHI**2 = 0.9876     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2768
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1302E-03      3.89

 The value of the determinant is  7.1051*10.0**(    -9)

 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:  1.979gm/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    1.633
             Sigmas  :                                        0.154
             Shft/esd:                                         0.23
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.05
 Calculated unit cell formula weight:   828.800, density: 11.342gm/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  0.352601   -0.032
             Sigmas  :                            0.000314    0.068
             Shft/esd:                                0.37    -0.17
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.16

 O     (  2) Values  : 1.000  0.309037  0.000000  0.250000    0.146
             Sigmas  :        0.000549                        0.027
             Shft/esd:            0.36                         0.02
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.13

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.29
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
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 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    1.701
             Sigmas  :                                        0.267
             Shft/esd:                                        -0.09
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.765
             Sigmas  :                                        0.500
             Shft/esd:                                         0.59
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.35

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.36
 Calculated unit cell formula weight:   246.436, density:  6.116gm/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.:    0.16658                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.32116                                                                                                       
 Sigmas   :   0.864858E-01                                                                                                   
 Shift/esd:      -1.95                                                                                                       
 Wt. Frac.:    0.20305                                                                                                       
 Sigmas   :   0.105933E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.51387                                                                                                       
 Sigmas   :   0.211535                                                                                                       
 Shift/esd:      -1.94                                                                                                       
 Wt. Frac.:    0.39864                                                                                                       
 Sigmas   :   0.144315E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.07067                                                                                                       
 Sigmas   :   0.340775                                                                                                       
 Shift/esd:      -1.12                                                                                                       
 Wt. Frac.:    0.23173                                                                                                       
 Sigmas   :   0.119645E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      8.84

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.59700                                                                                                       
 Sigmas   :   0.119852                                                                                                       
 Shift/esd:       2.02                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      4.10

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.059805  9.059805  9.059805    90.000    90.000    90.000     743.629
 Sigmas   :  0.003514  0.003514  0.003514     0.000     0.000     0.000       0.865
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950655  4.950655  4.950655    90.000    90.000    90.000     121.336
 Sigmas   :  0.000299  0.000299  0.000299     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.752202  4.752202 12.970656    90.000    90.000   120.000     253.678
 Sigmas   :  0.000298  0.000298  0.001599     0.000     0.000     0.000       0.027
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.595114  3.595114  5.176136    90.000    90.000    90.000      66.901
 Sigmas   :  0.001219  0.001219  0.003099     0.000     0.000     0.000       0.033
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :   1607.74

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  3.022E+03 -2.202E+02  0.000E+00  5.183E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.889E+02  4.688E+01             1.218E+01                      
 Shift/esd:                                                   0.03       0.13                  1.15                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :      1.34

 CPU times for matrix build     2.88 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 522:     561.18 Time:    2.88 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:15 2013 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  3192.7     0.0320 0.0336 0.0353 0.0379 0.0000 0.0000     0   0.447   0.935
 Powder totals     3678  3192.7     0.0320 0.0336 0.0353 0.0379 0.0000 0.0000     0   0.447

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 523 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1927E+03 (-5.4401E+00)
 Reduced CHI**2 = 0.8728     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2751
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.3376E-03      3.47

 The value of the determinant is  6.0253*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.006gm/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    1.660
             Sigmas  :                                        0.151
             Shft/esd:                                         0.18
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.03
 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  0.352783   -0.037
             Sigmas  :                            0.000298    0.064
             Shft/esd:                                0.61    -0.07
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.38

 O     (  2) Values  : 1.000  0.309182  0.000000  0.250000    0.154
             Sigmas  :        0.000525                        0.026
             Shft/esd:            0.28                         0.30
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.17

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.54
 Calculated unit cell formula weight:   611.766, density:  4.005gm/cm**3
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 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    1.638
             Sigmas  :                                        0.243
             Shft/esd:                                        -0.26
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.07

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    6.907
             Sigmas  :                                        0.469
             Shft/esd:                                         0.30
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.09

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.16
 Calculated unit cell formula weight:   246.436, density:  6.117gm/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.:    0.15290                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.45641                                                                                                       
 Sigmas   :   0.728831E-01                                                                                                   
 Shift/esd:       1.86                                                                                                       
 Wt. Frac.:    0.20545                                                                                                       
 Sigmas   :   0.816900E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    3.91342                                                                                                       
 Sigmas   :   0.180273                                                                                                       
 Shift/esd:       2.22                                                                                                       
 Wt. Frac.:    0.40749                                                                                                       
 Sigmas   :   0.111221E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.58288                                                                                                       
 Sigmas   :   0.296711                                                                                                       
 Shift/esd:       1.73                                                                                                       
 Wt. Frac.:    0.23417                                                                                                       
 Sigmas   :   0.953105E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     11.34

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    2.35697                                                                                                       
 Sigmas   :   0.125130                                                                                                       
 Shift/esd:      -1.92                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      3.68

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.033379  9.033379  9.033379    90.000    90.000    90.000     737.141
 Sigmas   :  0.003545  0.003545  0.003545     0.000     0.000     0.000       0.868
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950586  4.950586  4.950586    90.000    90.000    90.000     121.330
 Sigmas   :  0.000289  0.000289  0.000289     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.751707  4.751707 12.973908    90.000    90.000   120.000     253.689
 Sigmas   :  0.000284  0.000284  0.001541     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.596467  3.596467  5.172572    90.000    90.000    90.000      66.905
 Sigmas   :  0.001143  0.001143  0.002955     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :    732.88

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  4.080E+02 -2.051E+01  0.000E+00  4.547E+01  0.000E+00  0.000E+00
 Sigmas   :                                              6.853E+02  4.233E+01             1.269E+01                      
 Shift/esd:                                                  -7.63       9.44                 -1.00                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    148.23

 CPU times for matrix build     2.86 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 523:     428.11 Time:    2.88 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:18 2013 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  2837.6     0.0302 0.0321 0.0319 0.0355 0.0000 0.0000     0   0.502   0.937
 Powder totals     3678  2837.6     0.0302 0.0321 0.0319 0.0355 0.0000 0.0000     0   0.502

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 524 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.8376E+03 (-9.5910E+00)
 Reduced CHI**2 = 0.7757     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2753
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.2938E-03      3.53

 The value of the determinant is  3.0157*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:  2.024gm/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    1.680
             Sigmas  :                                        0.144
             Shft/esd:                                         0.14
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.02

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.02
 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  0.352998   -0.033
             Sigmas  :                            0.000278    0.059
             Shft/esd:                                0.77     0.06
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.60

 O     (  2) Values  : 1.000  0.309152  0.000000  0.250000    0.160
             Sigmas  :        0.000495                        0.025
             Shft/esd:           -0.06                         0.25
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.06

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.66
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
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 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    1.614
             Sigmas  :                                        0.224
             Shft/esd:                                        -0.11
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.005
             Sigmas  :                                        0.445
             Shft/esd:                                         0.22
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.06
 Calculated unit cell formula weight:   246.436, density:  6.116gm/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.:    0.13386                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.68704                                                                                                       
 Sigmas   :   0.799609E-01                                                                                                   
 Shift/esd:       2.88                                                                                                       
 Wt. Frac.:    0.20835                                                                                                       
 Sigmas   :   0.781779E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    4.59131                                                                                                       
 Sigmas   :   0.202672                                                                                                       
 Shift/esd:       3.34                                                                                                       
 Wt. Frac.:    0.41855                                                                                                       
 Sigmas   :   0.107428E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.51479                                                                                                       
 Sigmas   :   0.322846                                                                                                       
 Shift/esd:       2.89                                                                                                       
 Wt. Frac.:    0.23924                                                                                                       
 Sigmas   :   0.901930E-02                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     27.84

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.99762                                                                                                       
 Sigmas   :   0.114390                                                                                                       
 Shift/esd:      -3.14                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      9.87

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.028191  9.028191  9.028191    90.000    90.000    90.000     735.872
 Sigmas   :  0.002289  0.002289  0.002289     0.000     0.000     0.000       0.560
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950478  4.950478  4.950478    90.000    90.000    90.000     121.323
 Sigmas   :  0.000273  0.000273  0.000273     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.751505  4.751505 12.975885    90.000    90.000   120.000     253.706
 Sigmas   :  0.000266  0.000266  0.001429     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.596902  3.596902  5.169548    90.000    90.000    90.000      66.882
 Sigmas   :  0.001096  0.001096  0.002890     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     83.61

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.196E+03 -2.287E+01  0.000E+00  1.548E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.191E+02  1.357E+01             1.018E+01                      
 Shift/esd:                                                   7.19      -0.35                 -8.63                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    126.28

 CPU times for matrix build     2.91 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 524:     203.06 Time:    2.91 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:21 2013 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  2798.6     0.0300 0.0320 0.0321 0.0356 0.0000 0.0000     0   0.508   0.963
 Powder totals     3678  2798.6     0.0300 0.0320 0.0321 0.0356 0.0000 0.0000     0   0.508

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 525 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.7986E+03 (-1.0048E+01)
 Reduced CHI**2 = 0.7651     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2705
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1833E-03      3.74

 The value of the determinant is  1.4851*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:  2.027gm/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    1.695
             Sigmas  :                                        0.147
             Shft/esd:                                         0.11
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353155   -0.030
             Sigmas  :                            0.000277    0.059
             Shft/esd:                                0.57     0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.33

 O     (  2) Values  : 1.000  0.309105  0.000000  0.250000    0.164
             Sigmas  :        0.000496                        0.025
             Shft/esd:           -0.10                         0.18
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.37
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
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 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    1.567
             Sigmas  :                                        0.222
             Shft/esd:                                        -0.21
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.05

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.042
             Sigmas  :                                        0.449
             Shft/esd:                                         0.08
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.05
 Calculated unit cell formula weight:   246.436, density:  6.118gm/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.:    0.11492                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.00194                                                                                                       
 Sigmas   :   0.113770                                                                                                       
 Shift/esd:       2.77                                                                                                       
 Wt. Frac.:    0.21226                                                                                                       
 Sigmas   :   0.950220E-02                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.47838                                                                                                       
 Sigmas   :   0.300078                                                                                                       
 Shift/esd:       2.96                                                                                                       
 Wt. Frac.:    0.42874                                                                                                       
 Sigmas   :   0.134156E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.74230                                                                                                       
 Sigmas   :   0.452995                                                                                                       
 Shift/esd:       2.71                                                                                                       
 Wt. Frac.:    0.24408                                                                                                       
 Sigmas   :   0.107953E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :     23.74

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.67323                                                                                                       
 Sigmas   :   0.124066                                                                                                       
 Shift/esd:      -2.61                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      6.84

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.024752  9.024752  9.024752    90.000    90.000    90.000     735.031
 Sigmas   :  0.002207  0.002207  0.002207     0.000     0.000     0.000       0.539
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950419  4.950419  4.950419    90.000    90.000    90.000     121.318
 Sigmas   :  0.000278  0.000278  0.000278     0.000     0.000     0.000       0.020
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.751270  4.751271 12.977409    90.000    90.000   120.000     253.710
 Sigmas   :  0.000269  0.000269  0.001441     0.000     0.000     0.000       0.024
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597189  3.597189  5.167805    90.000    90.000    90.000      66.870
 Sigmas   :  0.001117  0.001117  0.002981     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     45.11

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.912E+03 -2.135E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.789E+02  1.639E+01             1.217E+01                      
 Shift/esd:                                                   5.13       2.53                 -6.53                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     75.42

 CPU times for matrix build     2.88 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 525:     126.74 Time:    2.88 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:24 2013 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  3079.0     0.0315 0.0340 0.0361 0.0408 0.0000 0.0000     0   0.461   0.964
 Powder totals     3678  3079.0     0.0315 0.0340 0.0361 0.0408 0.0000 0.0000     0   0.461

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 526 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.0790E+03 (-6.7689E+00)
 Reduced CHI**2 = 0.8417     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2672
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1000E-03      4.00

 The value of the determinant is  6.0390*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.029gm/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    1.710
             Sigmas  :                                        0.156
             Shft/esd:                                         0.10
 Pb       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Atomic parameter sum(shift/error)**2 for phase 2 :      0.01
 Calculated unit cell formula weight:   828.800, density: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353246   -0.030
             Sigmas  :                            0.000290    0.063
             Shft/esd:                                0.31     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.10

 O     (  2) Values  : 1.000  0.309083  0.000000  0.250000    0.166
             Sigmas  :        0.000521                        0.027
             Shft/esd:           -0.04                         0.07
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 Maximum atom shift:   0.00
 Atomic parameter sum(shift/error)**2 for phase 3 :      0.10
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
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 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    1.527
             Sigmas  :                                        0.230
             Shft/esd:                                        -0.17
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.03

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.071
             Sigmas  :                                        0.472
             Shft/esd:                                         0.06
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.03
 Calculated unit cell formula weight:   246.436, density:  6.120gm/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.:    0.10516                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.20870                                                                                                       
 Sigmas   :   0.189352                                                                                                       
 Shift/esd:       1.09                                                                                                       
 Wt. Frac.:    0.21429                                                                                                       
 Sigmas   :   0.144345E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.05078                                                                                                       
 Sigmas   :   0.511307                                                                                                       
 Shift/esd:       1.12                                                                                                       
 Wt. Frac.:    0.43333                                                                                                       
 Sigmas   :   0.207501E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.56925                                                                                                       
 Sigmas   :   0.741198                                                                                                       
 Shift/esd:       1.12                                                                                                       
 Wt. Frac.:    0.24721                                                                                                       
 Sigmas   :   0.160966E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.69

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.54971                                                                                                       
 Sigmas   :   0.151009                                                                                                       
 Shift/esd:      -0.82                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.67

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.019044  9.019044  9.019044    90.000    90.000    90.000     733.637
 Sigmas   :  0.004120  0.004120  0.004120     0.000     0.000     0.000       1.005
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950397  4.950397  4.950397    90.000    90.000    90.000     121.317
 Sigmas   :  0.000294  0.000294  0.000294     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.751054  4.751054 12.978405    90.000    90.000   120.000     253.707
 Sigmas   :  0.000287  0.000287  0.001527     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597324  3.597324  5.166875    90.000    90.000    90.000      66.863
 Sigmas   :  0.001182  0.001182  0.003187     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     32.06

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.316E+03  5.012E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.797E+02  4.407E+01             2.325E+01                      
 Shift/esd:                                                   1.19       2.37                 -5.25                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     34.56

 CPU times for matrix build     2.88 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 526:      51.58 Time:    2.88 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:27 2013 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  3222.6     0.0322 0.0351 0.0380 0.0431 0.0000 0.0000     0   0.441   0.962
 Powder totals     3678  3222.6     0.0322 0.0351 0.0380 0.0431 0.0000 0.0000     0   0.441

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 527 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2226E+03 (-5.0901E+00)
 Reduced CHI**2 = 0.8810     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2727
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.7055E-04      4.15

 The value of the determinant is  3.4530*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.033gm/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    1.718
             Sigmas  :                                        0.158
             Shft/esd:                                         0.05
 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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353301   -0.027
             Sigmas  :                            0.000289    0.063
             Shft/esd:                                0.19     0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.04

 O     (  2) Values  : 1.000  0.309064  0.000000  0.250000    0.166
             Sigmas  :        0.000522                        0.027
             Shft/esd:           -0.04                         0.01
 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 :      0.04
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
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 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    1.518
             Sigmas  :                                        0.227
             Shft/esd:                                        -0.04
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.093
             Sigmas  :                                        0.470
             Shft/esd:                                         0.05
 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:  6.120gm/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.:    0.10930                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.11148                                                                                                       
 Sigmas   :   0.248028                                                                                                       
 Shift/esd:      -0.39                                                                                                       
 Wt. Frac.:    0.21292                                                                                                       
 Sigmas   :   0.196857E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.79522                                                                                                       
 Sigmas   :   0.673566                                                                                                       
 Shift/esd:      -0.38                                                                                                       
 Wt. Frac.:    0.43136                                                                                                       
 Sigmas   :   0.285094E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.21851                                                                                                       
 Sigmas   :   0.967430                                                                                                       
 Shift/esd:      -0.36                                                                                                       
 Wt. Frac.:    0.24642                                                                                                       
 Sigmas   :   0.218592E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.43

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.62753                                                                                                       
 Sigmas   :   0.168268                                                                                                       
 Shift/esd:       0.46                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.21

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.017715  9.017715  9.017715    90.000    90.000    90.000     733.313
 Sigmas   :  0.005797  0.005797  0.005797     0.000     0.000     0.000       1.414
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950390  4.950390  4.950390    90.000    90.000    90.000     121.316
 Sigmas   :  0.000295  0.000295  0.000295     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750921  4.750921 12.978939    90.000    90.000   120.000     253.703
 Sigmas   :  0.000288  0.000288  0.001536     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597392  3.597392  5.166265    90.000    90.000    90.000      66.858
 Sigmas   :  0.001183  0.001183  0.003209     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      3.87

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.656E+03  3.603E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.087E+03  8.080E+01             3.274E+01                      
 Shift/esd:                                                  -1.21      -0.35                 -3.14                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     11.46

 CPU times for matrix build     2.89 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 527:      13.99 Time:    2.89 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:30 2013 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  3678  3037.3     0.0312 0.0340 0.0356 0.0409 0.0000 0.0000     0   0.468   0.963
 Powder totals     3678  3037.3     0.0312 0.0340 0.0356 0.0409 0.0000 0.0000     0   0.468

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 528 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.0373E+03 (-7.2572E+00)
 Reduced CHI**2 = 0.8303     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2742
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.8934E-04      4.05

 The value of the determinant is  4.9243*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.034gm/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    1.720
             Sigmas  :                                        0.153
             Shft/esd:                                         0.01
 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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353320   -0.028
             Sigmas  :                            0.000279    0.061
             Shft/esd:                                0.07    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309058  0.000000  0.250000    0.168
             Sigmas  :        0.000504                        0.026
             Shft/esd:           -0.01                         0.05
 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 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:33 2013 Page  28


 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    1.498
             Sigmas  :                                        0.217
             Shft/esd:                                        -0.09
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.089
             Sigmas  :                                        0.454
             Shft/esd:                                        -0.01
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.121gm/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.:    0.10006                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.33193                                                                                                       
 Sigmas   :   0.203834                                                                                                       
 Shift/esd:       1.08                                                                                                       
 Wt. Frac.:    0.21528                                                                                                       
 Sigmas   :   0.147664E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.40152                                                                                                       
 Sigmas   :   0.553564                                                                                                       
 Shift/esd:       1.10                                                                                                       
 Wt. Frac.:    0.43621                                                                                                       
 Sigmas   :   0.212667E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.05118                                                                                                       
 Sigmas   :   0.801658                                                                                                       
 Shift/esd:       1.04                                                                                                       
 Wt. Frac.:    0.24845                                                                                                       
 Sigmas   :   0.165380E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.45

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.46157                                                                                                       
 Sigmas   :   0.150607                                                                                                       
 Shift/esd:      -1.10                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.21

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.019120  9.019120  9.019120    90.000    90.000    90.000     733.656
 Sigmas   :  0.004173  0.004173  0.004173     0.000     0.000     0.000       1.018
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950382  4.950382  4.950382    90.000    90.000    90.000     121.315
 Sigmas   :  0.000285  0.000285  0.000285     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750870  4.750870 12.979204    90.000    90.000   120.000     253.703
 Sigmas   :  0.000279  0.000279  0.001483     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597428  3.597428  5.166104    90.000    90.000    90.000      66.857
 Sigmas   :  0.001144  0.001144  0.003100     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.92

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.585E+03  5.433E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.595E+02  4.960E+01             2.356E+01                      
 Shift/esd:                                                   2.82       0.74                 -6.12                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     45.90

 CPU times for matrix build     2.94 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 528:      51.36 Time:    2.94 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:33 2013 Page  30


 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  3678  3345.4     0.0328 0.0358 0.0394 0.0445 0.0000 0.0000     0   0.425   0.961
 Powder totals     3678  3345.4     0.0328 0.0358 0.0394 0.0445 0.0000 0.0000     0   0.425

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 529 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.3454E+03 (-3.6543E+00)
 Reduced CHI**2 = 0.9146     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2712
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6024E-04      4.22

 The value of the determinant is  2.7974*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.033gm/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    1.723
             Sigmas  :                                        0.162
             Shft/esd:                                         0.01
 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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353340   -0.026
             Sigmas  :                            0.000295    0.064
             Shft/esd:                                0.07     0.04
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.01

 O     (  2) Values  : 1.000  0.309054  0.000000  0.250000    0.167
             Sigmas  :        0.000533                        0.027
             Shft/esd:           -0.01                        -0.03
 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 :      0.01
 Calculated unit cell formula weight:   611.766, density:  4.004gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:36 2013 Page  31


 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    1.508
             Sigmas  :                                        0.230
             Shft/esd:                                         0.04
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.105
             Sigmas  :                                        0.481
             Shft/esd:                                         0.03
 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:  6.121gm/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.:    0.11598                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.97392                                                                                                       
 Sigmas   :   0.290068                                                                                                       
 Shift/esd:      -1.23                                                                                                       
 Wt. Frac.:    0.21122                                                                                                       
 Sigmas   :   0.244825E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.41820                                                                                                       
 Sigmas   :   0.790752                                                                                                       
 Shift/esd:      -1.24                                                                                                       
 Wt. Frac.:    0.42794                                                                                                       
 Sigmas   :   0.357282E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.69611                                                                                                       
 Sigmas   :    1.12916                                                                                                       
 Shift/esd:      -1.20                                                                                                       
 Wt. Frac.:    0.24486                                                                                                       
 Sigmas   :   0.271289E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      4.51

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.70069                                                                                                       
 Sigmas   :   0.176615                                                                                                       
 Shift/esd:       1.35                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.83

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.017145  9.017145  9.017145    90.000    90.000    90.000     733.174
 Sigmas   :  0.006800  0.006800  0.006800     0.000     0.000     0.000       1.659
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950387  4.950387  4.950387    90.000    90.000    90.000     121.316
 Sigmas   :  0.000302  0.000302  0.000302     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750815  4.750815 12.979362    90.000    90.000   120.000     253.700
 Sigmas   :  0.000294  0.000294  0.001570     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597471  3.597471  5.165789    90.000    90.000    90.000      66.855
 Sigmas   :  0.001212  0.001212  0.003303     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.52

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  9.729E+02  2.055E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.347E+03  9.959E+01             3.845E+01                      
 Shift/esd:                                                  -2.39      -0.68                 -2.12                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     10.70

 CPU times for matrix build     2.86 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 529:      17.64 Time:    2.86 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:36 2013 Page  33


 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  3678  2917.0     0.0306 0.0331 0.0337 0.0386 0.0000 0.0000     0   0.487   0.963
 Powder totals     3678  2917.0     0.0306 0.0331 0.0337 0.0386 0.0000 0.0000     0   0.487

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 530 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.9170E+03 (-8.6629E+00)
 Reduced CHI**2 = 0.7974     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2676
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1307E-03      3.88

 The value of the determinant is  8.9410*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.035gm/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    1.723
             Sigmas  :                                        0.154
             Shft/esd:                                         0.01
 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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353350   -0.027
             Sigmas  :                            0.000279    0.061
             Shft/esd:                                0.04    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309056  0.000000  0.250000    0.168
             Sigmas  :        0.000505                        0.026
             Shft/esd:            0.00                         0.05
 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:  4.004gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:38 2013 Page  34


 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    1.501
             Sigmas  :                                        0.217
             Shft/esd:                                        -0.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.094
             Sigmas  :                                        0.454
             Shft/esd:                                        -0.03
 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:  6.121gm/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.:    0.10466                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.21774                                                                                                       
 Sigmas   :   0.159729                                                                                                       
 Shift/esd:       1.53                                                                                                       
 Wt. Frac.:    0.21414                                                                                                       
 Sigmas   :   0.121205E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.09187                                                                                                       
 Sigmas   :   0.431052                                                                                                       
 Shift/esd:       1.56                                                                                                       
 Wt. Frac.:    0.43419                                                                                                       
 Sigmas   :   0.173832E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.60312                                                                                                       
 Sigmas   :   0.634656                                                                                                       
 Shift/esd:       1.43                                                                                                       
 Wt. Frac.:    0.24701                                                                                                       
 Sigmas   :   0.137208E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      6.82

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.53536                                                                                                       
 Sigmas   :   0.129610                                                                                                       
 Shift/esd:      -1.28                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.63

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.019898  9.019898  9.019898    90.000    90.000    90.000     733.846
 Sigmas   :  0.002653  0.002653  0.002653     0.000     0.000     0.000       0.648
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950369  4.950369  4.950369    90.000    90.000    90.000     121.315
 Sigmas   :  0.000286  0.000286  0.000286     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750824  4.750824 12.979469    90.000    90.000   120.000     253.703
 Sigmas   :  0.000277  0.000277  0.001480     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597588  3.597588  5.165501    90.000    90.000    90.000      66.855
 Sigmas   :  0.001151  0.001151  0.003118     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     13.13

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.184E+03  4.095E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              3.217E+02  2.468E+01             1.493E+01                      
 Shift/esd:                                                   7.53       1.65                 -7.91                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    121.98

 CPU times for matrix build     2.89 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 530:     134.87 Time:    2.89 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:38 2013 Page  36


 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  3678  3220.4     0.0322 0.0350 0.0377 0.0430 0.0000 0.0000     0   0.441   0.962
 Powder totals     3678  3220.4     0.0322 0.0350 0.0377 0.0430 0.0000 0.0000     0   0.441

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 531 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2204E+03 (-5.1164E+00)
 Reduced CHI**2 = 0.8804     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2705
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.7241E-04      4.14

 The value of the determinant is  3.5909*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.033gm/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    1.722
             Sigmas  :                                        0.159
             Shft/esd:                                        -0.01
 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: 11.345gm/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  0.353351   -0.026
             Sigmas  :                            0.000289    0.063
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309053  0.000000  0.250000    0.168
             Sigmas  :        0.000524                        0.027
             Shft/esd:           -0.01                        -0.02
 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:  4.004gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:23:41 2013 Page  37


 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    1.500
             Sigmas  :                                        0.225
             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    7.096
             Sigmas  :                                        0.472
             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:  6.121gm/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.:    0.10719                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.15838                                                                                                       
 Sigmas   :   0.246874                                                                                                       
 Shift/esd:      -0.24                                                                                                       
 Wt. Frac.:    0.21346                                                                                                       
 Sigmas   :   0.192039E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.92502                                                                                                       
 Sigmas   :   0.672290                                                                                                       
 Shift/esd:      -0.25                                                                                                       
 Wt. Frac.:    0.43253                                                                                                       
 Sigmas   :   0.278501E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.39288                                                                                                       
 Sigmas   :   0.963543                                                                                                       
 Shift/esd:      -0.22                                                                                                       
 Wt. Frac.:    0.24681                                                                                                       
 Sigmas   :   0.213415E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.17

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.59357                                                                                                       
 Sigmas   :   0.165087                                                                                                       
 Shift/esd:       0.35                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.12

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.017735  9.017735  9.017735    90.000    90.000    90.000     733.318
 Sigmas   :  0.005528  0.005528  0.005528     0.000     0.000     0.000       1.349
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950375  4.950375  4.950375    90.000    90.000    90.000     121.315
 Sigmas   :  0.000297  0.000297  0.000297     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750817  4.750817 12.979458    90.000    90.000   120.000     253.702
 Sigmas   :  0.000289  0.000289  0.001540     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597522  3.597522  5.165580    90.000    90.000    90.000      66.854
 Sigmas   :  0.001196  0.001196  0.003262     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.88

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.915E+03  4.615E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.002E+03  7.339E+01             3.125E+01                      
 Shift/esd:                                                  -0.54       0.14                 -3.71                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     14.07

 CPU times for matrix build     2.88 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 531:      15.00 Time:    2.88 sec
1Sodalite                                                                    Version        Mar 25 14:24:06 2013 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 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_TEST.EXP
 The last history record is :
     HSTRY215 GENLES  Win32  Mar 25 14:23:38 2013 Sdsq= 0.322E+04 S/E=  15.0     
 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  Mar 25 14:24:06 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 
 
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 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 9.8   0
 O-2     2 O1         24    1    1.0000   0 0.1494   0 0.1410   0 0.4607   0 1.8   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   0 9.8   0
 NA      5 Na1         8  3(111) 1.0000   0 0.2074   0 0.2074   0 0.2074   012.5   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 1.7   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 0.3534   2 0.0   3
 O       2 O          18 2(100)  1.0000   0 0.3091   4 0.0000   0 0.2500   0 0.2   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  Mar 25 14:24:06 2013 Page   4


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

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 1.5   6
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 7.1   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   
    9.017735   9.017735   9.017735   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   :   1.22972E-02   8   1.22972E-02   9   1.22972E-02   A  -2.99263E-10   0  -2.99263E-10   0  -2.99263E-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   
    4.950375   4.950375   4.950375   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   :   4.08060E-02   B   4.08060E-02   C   4.08060E-02   D  -9.93051E-10   0  -9.93051E-10   0  -9.93051E-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   
    4.750817   4.750817  12.979458   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   :   5.90748E-02   E   5.90748E-02   F   5.93590E-03  10   5.90748E-02  11  -7.89320E-10   0  -7.89320E-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   
    3.597522   3.597522   5.165580   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   :   7.72668E-02  12   7.72668E-02  13   3.74767E-02  14  -1.88036E-09   0  -1.30956E-09   0  -1.30956E-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  Mar 25 14:24:06 2013 Page   5


 Hist Elm:    PNT   1 1   nc
 Fraction:    2.1584      15
 Dmp/Cnst:    0     1.000  7

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:    5.9250      16
 Dmp/Cnst:    0     1.000  8

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:    8.3929      17
 Dmp/Cnst:    0     1.000  9

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    1.5936      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  Mar 25 14:24:06 2013 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:
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 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 1.915E+03  19 4.615E+01  1A 0.000E+00   0 0.000E+00  1B
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      1.000 11      1.000 12      0.000  0      1.000 13
 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.  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 3.787E+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

 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 5.644E+02   0-2.765E+01   0 0.000E+00   0 8.097E+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

 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 6.255E+02   0 7.451E+00   0 0.000E+00   0 1.497E+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.  : 0.15073E+01   0-0.75028E-01   0 0.33152E+00   0-0.67873E-01   0 0.41871E-01   0-0.45274E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn         11   pn         12   pn
 Coeff.  : 0.19556E-01   0-0.16701E-01   0 0.18307E-01   0-0.30900E-03   0 0.23787E-01   0 0.31316E-01   0
 Param.  :         13   pn         14   pn         15   pn         16   pn         17   pn         18   pn
 Coeff.  : 0.19702E-01   0 0.14110E-01   0 0.65140E-02   0-0.18400E-02   0 0.19830E-02   0 0.18620E-02   0

 The constraint matrix has     27 terms
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 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  3678  3123.3     0.0317 0.0345 0.0368 0.0420 0.0000 0.0000     0   0.456   0.962
 Powder totals     3678  3123.3     0.0317 0.0345 0.0368 0.0420 0.0000 0.0000     0   0.456

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 532 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1233E+03 (-6.2512E+00)
 Reduced CHI**2 = 0.8538     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2737
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.7961E-04      4.10

 The value of the determinant is  4.0505*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.034gm/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    1.722
             Sigmas  :                                        0.155
             Shft/esd:                                        -0.01
 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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353350   -0.027
             Sigmas  :                            0.000282    0.061
             Shft/esd:                                0.00    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309050  0.000000  0.250000    0.168
             Sigmas  :        0.000511                        0.026
             Shft/esd:           -0.01                         0.01
 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:  4.004gm/cm**3
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 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    1.494
             Sigmas  :                                        0.219
             Shft/esd:                                        -0.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.091
             Sigmas  :                                        0.459
             Shft/esd:                                        -0.01
 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:  6.121gm/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.:    0.10252                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.26882                                                                                                       
 Sigmas   :   0.223293                                                                                                       
 Shift/esd:       0.49                                                                                                       
 Wt. Frac.:    0.21461                                                                                                       
 Sigmas   :   0.165888E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.23089                                                                                                       
 Sigmas   :   0.607130                                                                                                       
 Shift/esd:       0.50                                                                                                       
 Wt. Frac.:    0.43505                                                                                                       
 Sigmas   :   0.239486E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.81070                                                                                                       
 Sigmas   :   0.875243                                                                                                       
 Shift/esd:       0.48                                                                                                       
 Wt. Frac.:    0.24781                                                                                                       
 Sigmas   :   0.185168E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.73

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.51375                                                                                                       
 Sigmas   :   0.158717                                                                                                       
 Shift/esd:      -0.50                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.25

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.018679  9.018679  9.018679    90.000    90.000    90.000     733.548
 Sigmas   :  0.004858  0.004858  0.004858     0.000     0.000     0.000       1.185
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950376  4.950376  4.950376    90.000    90.000    90.000     121.315
 Sigmas   :  0.000289  0.000289  0.000289     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750820  4.750820 12.979442    90.000    90.000   120.000     253.702
 Sigmas   :  0.000282  0.000282  0.001504     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597479  3.597479  5.165691    90.000    90.000    90.000      66.854
 Sigmas   :  0.001163  0.001163  0.003165     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.47

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.343E+03  4.899E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              8.286E+02  6.280E+01             2.742E+01                      
 Shift/esd:                                                   1.03       0.09                 -4.85                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     24.61

 CPU times for matrix build     2.89 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 532:      25.76 Time:    2.91 sec
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 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  3678  3256.8     0.0324 0.0353 0.0386 0.0436 0.0000 0.0000     0   0.437   0.962
 Powder totals     3678  3256.8     0.0324 0.0353 0.0386 0.0436 0.0000 0.0000     0   0.437

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 533 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.2568E+03 (-4.6909E+00)
 Reduced CHI**2 = 0.8903     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2731
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.6643E-04      4.18

 The value of the determinant is  3.1820*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.033gm/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    1.722
             Sigmas  :                                        0.159
             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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353354   -0.026
             Sigmas  :                            0.000289    0.063
             Shft/esd:                                0.02     0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309048  0.000000  0.250000    0.167
             Sigmas  :        0.000522                        0.027
             Shft/esd:            0.00                        -0.02
 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:  4.004gm/cm**3
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 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    1.500
             Sigmas  :                                        0.224
             Shft/esd:                                         0.03
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.097
             Sigmas  :                                        0.470
             Shft/esd:                                         0.01
 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:  6.121gm/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.:    0.10960                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.10465                                                                                                       
 Sigmas   :   0.262853                                                                                                       
 Shift/esd:      -0.62                                                                                                       
 Wt. Frac.:    0.21282                                                                                                       
 Sigmas   :   0.209231E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.77922                                                                                                       
 Sigmas   :   0.716265                                                                                                       
 Shift/esd:      -0.63                                                                                                       
 Wt. Frac.:    0.43137                                                                                                       
 Sigmas   :   0.304007E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.18847                                                                                                       
 Sigmas   :    1.02547                                                                                                       
 Shift/esd:      -0.61                                                                                                       
 Wt. Frac.:    0.24621                                                                                                       
 Sigmas   :   0.232419E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      1.16

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.62687                                                                                                       
 Sigmas   :   0.169868                                                                                                       
 Shift/esd:       0.67                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.44

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.017781  9.017781  9.017781    90.000    90.000    90.000     733.329
 Sigmas   :  0.006011  0.006011  0.006011     0.000     0.000     0.000       1.466
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950380  4.950380  4.950380    90.000    90.000    90.000     121.315
 Sigmas   :  0.000296  0.000296  0.000296     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750806  4.750806 12.979455    90.000    90.000   120.000     253.701
 Sigmas   :  0.000288  0.000288  0.001537     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597479  3.597479  5.165619    90.000    90.000    90.000      66.853
 Sigmas   :  0.001189  0.001189  0.003240     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.30

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  1.604E+03  3.627E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.132E+03  8.375E+01             3.397E+01                      
 Shift/esd:                                                  -1.31      -0.30                 -3.08                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     11.26

 CPU times for matrix build     2.83 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 533:      12.97 Time:    2.84 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:24:12 2013 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  3035.6     0.0312 0.0340 0.0354 0.0408 0.0000 0.0000     0   0.468   0.963
 Powder totals     3678  3035.6     0.0312 0.0340 0.0354 0.0408 0.0000 0.0000     0   0.468

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 534 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.0356E+03 (-7.2761E+00)
 Reduced CHI**2 = 0.8299     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2724
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.9115E-04      4.04

 The value of the determinant is  5.0253*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.034gm/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    1.722
             Sigmas  :                                        0.154
             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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353347   -0.027
             Sigmas  :                            0.000279    0.061
             Shft/esd:                               -0.03    -0.02
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309051  0.000000  0.250000    0.168
             Sigmas  :        0.000505                        0.026
             Shft/esd:            0.01                         0.03
 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:  4.004gm/cm**3
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 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    1.488
             Sigmas  :                                        0.217
             Shft/esd:                                        -0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.087
             Sigmas  :                                        0.455
             Shft/esd:                                        -0.02
 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:  6.121gm/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.:    0.99818E-01                                                                                                   
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.33832                                                                                                       
 Sigmas   :   0.201872                                                                                                       
 Shift/esd:       1.16                                                                                                       
 Wt. Frac.:    0.21535                                                                                                       
 Sigmas   :   0.145878E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.42015                                                                                                       
 Sigmas   :   0.548381                                                                                                       
 Shift/esd:       1.17                                                                                                       
 Wt. Frac.:    0.43643                                                                                                       
 Sigmas   :   0.210087E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    9.07121                                                                                                       
 Sigmas   :   0.793939                                                                                                       
 Shift/esd:       1.11                                                                                                       
 Wt. Frac.:    0.24840                                                                                                       
 Sigmas   :   0.163404E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      3.94

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.45604                                                                                                       
 Sigmas   :   0.149454                                                                                                       
 Shift/esd:      -1.14                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.31

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.019192  9.019192  9.019192    90.000    90.000    90.000     733.674
 Sigmas   :  0.004086  0.004086  0.004086     0.000     0.000     0.000       0.997
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950377  4.950377  4.950377    90.000    90.000    90.000     121.315
 Sigmas   :  0.000287  0.000287  0.000287     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750813  4.750813 12.979469    90.000    90.000   120.000     253.702
 Sigmas   :  0.000280  0.000280  0.001488     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597478  3.597478  5.165757    90.000    90.000    90.000      66.854
 Sigmas   :  0.001151  0.001151  0.003126     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.45

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.604E+03  5.443E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              6.359E+02  4.816E+01             2.306E+01                      
 Shift/esd:                                                   3.15       0.75                 -6.30                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     50.19

 CPU times for matrix build     2.88 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 534:      55.95 Time:    2.88 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:24:15 2013 Page  18


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  3358.0     0.0329 0.0358 0.0395 0.0446 0.0000 0.0000     0   0.423   0.961
 Powder totals     3678  3358.0     0.0329 0.0358 0.0395 0.0446 0.0000 0.0000     0   0.423

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 535 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.3580E+03 (-3.5071E+00)
 Reduced CHI**2 = 0.9180     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2706
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.5997E-04      4.22

 The value of the determinant is  2.7635*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.033gm/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    1.723
             Sigmas  :                                        0.163
             Shft/esd:                                         0.01
 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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353354   -0.025
             Sigmas  :                            0.000296    0.064
             Shft/esd:                                0.02     0.03
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309050  0.000000  0.250000    0.167
             Sigmas  :        0.000535                        0.027
             Shft/esd:            0.00                        -0.04
 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:  4.004gm/cm**3
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 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    1.503
             Sigmas  :                                        0.229
             Shft/esd:                                         0.06
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.102
             Sigmas  :                                        0.482
             Shft/esd:                                         0.03
 O        moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 Atomic parameter sum(shift/error)**2 for phase 4 :      0.01
 Calculated unit cell formula weight:   246.436, density:  6.121gm/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.:    0.11652                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    1.96359                                                                                                       
 Sigmas   :   0.292422                                                                                                       
 Shift/esd:      -1.28                                                                                                       
 Wt. Frac.:    0.21109                                                                                                       
 Sigmas   :   0.248004E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.38983                                                                                                       
 Sigmas   :   0.797308                                                                                                       
 Shift/esd:      -1.29                                                                                                       
 Wt. Frac.:    0.42770                                                                                                       
 Sigmas   :   0.362087E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    7.65491                                                                                                       
 Sigmas   :    1.13767                                                                                                       
 Shift/esd:      -1.24                                                                                                       
 Wt. Frac.:    0.24469                                                                                                       
 Sigmas   :   0.274675E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      4.86

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.70556                                                                                                       
 Sigmas   :   0.176914                                                                                                       
 Shift/esd:       1.41                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.99

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.017071  9.017071  9.017071    90.000    90.000    90.000     733.156
 Sigmas   :  0.006875  0.006875  0.006875     0.000     0.000     0.000       1.677
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950385  4.950385  4.950385    90.000    90.000    90.000     121.316
 Sigmas   :  0.000303  0.000303  0.000303     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750786  4.750786 12.979495    90.000    90.000   120.000     253.699
 Sigmas   :  0.000294  0.000294  0.001575     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597499  3.597499  5.165601    90.000    90.000    90.000      66.853
 Sigmas   :  0.001218  0.001218  0.003322     0.000     0.000     0.000       0.030
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.26

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  9.161E+02  1.945E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              1.366E+03  1.010E+02             3.881E+01                      
 Shift/esd:                                                  -2.47      -0.69                 -2.06                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     10.83

 CPU times for matrix build     2.84 sec; matrix inversion     0.02 sec
 Final variable sum((shift/esd)**2) for cycle 535:      18.15 Time:    2.86 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:24:18 2013 Page  21


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  2918.7     0.0306 0.0331 0.0339 0.0385 0.0000 0.0000     0   0.487   0.963
 Powder totals     3678  2918.7     0.0306 0.0331 0.0339 0.0385 0.0000 0.0000     0   0.487

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 536 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 2.9187E+03 (-8.6431E+00)
 Reduced CHI**2 = 0.7979     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2669
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.1356E-03      3.87

 The value of the determinant is  9.4776*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.035gm/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    1.724
             Sigmas  :                                        0.154
             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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353359   -0.026
             Sigmas  :                            0.000280    0.061
             Shft/esd:                                0.02    -0.01
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309055  0.000000  0.250000    0.168
             Sigmas  :        0.000507                        0.026
             Shft/esd:            0.01                         0.04
 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:  4.004gm/cm**3
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 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    1.501
             Sigmas  :                                        0.217
             Shft/esd:                                        -0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.091
             Sigmas  :                                        0.455
             Shft/esd:                                        -0.02
 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:  6.121gm/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.:    0.10623                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.18098                                                                                                       
 Sigmas   :   0.156611                                                                                                       
 Shift/esd:       1.39                                                                                                       
 Wt. Frac.:    0.21377                                                                                                       
 Sigmas   :   0.120688E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    5.99144                                                                                                       
 Sigmas   :   0.422219                                                                                                       
 Shift/esd:       1.42                                                                                                       
 Wt. Frac.:    0.43347                                                                                                       
 Sigmas   :   0.173056E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.45915                                                                                                       
 Sigmas   :   0.622717                                                                                                       
 Shift/esd:       1.29                                                                                                       
 Wt. Frac.:    0.24653                                                                                                       
 Sigmas   :   0.136742E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      5.63

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.56558                                                                                                       
 Sigmas   :   0.127850                                                                                                       
 Shift/esd:      -1.09                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      1.20

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.019897  9.019897  9.019897    90.000    90.000    90.000     733.846
 Sigmas   :  0.002538  0.002538  0.002538     0.000     0.000     0.000       0.619
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950366  4.950366  4.950366    90.000    90.000    90.000     121.314
 Sigmas   :  0.000287  0.000287  0.000287     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750820  4.750820 12.979504    90.000    90.000   120.000     253.703
 Sigmas   :  0.000277  0.000277  0.001482     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597609  3.597609  5.165343    90.000    90.000    90.000      66.854
 Sigmas   :  0.001154  0.001154  0.003131     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :     15.23

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.081E+03  3.869E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              2.990E+02  2.298E+01             1.427E+01                      
 Shift/esd:                                                   7.79       1.67                 -7.80                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :    124.34

 CPU times for matrix build     2.92 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 536:     136.29 Time:    2.92 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:24:21 2013 Page  24


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3678  3174.7     0.0319 0.0348 0.0372 0.0425 0.0000 0.0000     0   0.448   0.963
 Powder totals     3678  3174.7     0.0319 0.0348 0.0372 0.0425 0.0000 0.0000     0   0.448

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 537 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1747E+03 (-5.6506E+00)
 Reduced CHI**2 = 0.8679     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2711
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.7646E-04      4.12

 The value of the determinant is  3.8580*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.033gm/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    1.722
             Sigmas  :                                        0.158
             Shft/esd:                                        -0.01
 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: 11.345gm/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  0.353354   -0.026
             Sigmas  :                            0.000286    0.062
             Shft/esd:                               -0.02     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309053  0.000000  0.250000    0.168
             Sigmas  :        0.000518                        0.027
             Shft/esd:            0.00                        -0.01
 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:  4.004gm/cm**3
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 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    1.498
             Sigmas  :                                        0.223
             Shft/esd:                                        -0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.091
             Sigmas  :                                        0.467
             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:  6.121gm/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.:    0.10550                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.19760                                                                                                       
 Sigmas   :   0.233909                                                                                                       
 Shift/esd:       0.07                                                                                                       
 Wt. Frac.:    0.21391                                                                                                       
 Sigmas   :   0.178979E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.03280                                                                                                       
 Sigmas   :   0.636648                                                                                                       
 Shift/esd:       0.06                                                                                                       
 Wt. Frac.:    0.43345                                                                                                       
 Sigmas   :   0.259154E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.53903                                                                                                       
 Sigmas   :   0.913698                                                                                                       
 Shift/esd:       0.09                                                                                                       
 Wt. Frac.:    0.24714                                                                                                       
 Sigmas   :   0.199092E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.56683                                                                                                       
 Sigmas   :   0.161878                                                                                                       
 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    :  9.018016  9.018016  9.018016    90.000    90.000    90.000     733.387
 Sigmas   :  0.005186  0.005186  0.005186     0.000     0.000     0.000       1.265
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950372  4.950372  4.950372    90.000    90.000    90.000     121.315
 Sigmas   :  0.000294  0.000294  0.000294     0.000     0.000     0.000       0.022
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750820  4.750820 12.979469    90.000    90.000   120.000     253.702
 Sigmas   :  0.000286  0.000286  0.001525     0.000     0.000     0.000       0.026
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597527  3.597527  5.165527    90.000    90.000    90.000      66.853
 Sigmas   :  0.001186  0.001186  0.003233     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      1.64

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.092E+03  4.919E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.174E+02  6.721E+01             2.932E+01                      
 Shift/esd:                                                   0.02       0.31                 -4.16                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     17.39

 CPU times for matrix build     2.89 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 537:      17.97 Time:    2.89 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:24:24 2013 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  3678  3176.2     0.0320 0.0349 0.0376 0.0427 0.0000 0.0000     0   0.448   0.962
 Powder totals     3678  3176.2     0.0320 0.0349 0.0376 0.0427 0.0000 0.0000     0   0.448

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 538 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1762E+03 (-5.6326E+00)
 Reduced CHI**2 = 0.8683     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2738
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.7399E-04      4.13

 The value of the determinant is  3.6432*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.034gm/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    1.722
             Sigmas  :                                        0.157
             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: 11.345gm/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  0.353354   -0.026
             Sigmas  :                            0.000284    0.062
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309049  0.000000  0.250000    0.168
             Sigmas  :        0.000514                        0.026
             Shft/esd:           -0.01                         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:  4.004gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:24:27 2013 Page  28


 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    1.497
             Sigmas  :                                        0.221
             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    7.091
             Sigmas  :                                        0.463
             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:  6.121gm/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.:    0.10502                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.20837                                                                                                       
 Sigmas   :   0.237529                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.21398                                                                                                       
 Sigmas   :   0.180902E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.06526                                                                                                       
 Sigmas   :   0.646289                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.43379                                                                                                       
 Sigmas   :   0.261718E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.58098                                                                                                       
 Sigmas   :   0.929038                                                                                                       
 Shift/esd:       0.05                                                                                                       
 Wt. Frac.:    0.24722                                                                                                       
 Sigmas   :   0.201487E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.01

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.55895                                                                                                       
 Sigmas   :   0.163460                                                                                                       
 Shift/esd:      -0.05                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.018362  9.018362  9.018362    90.000    90.000    90.000     733.471
 Sigmas   :  0.005315  0.005315  0.005315     0.000     0.000     0.000       1.297
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950375  4.950375  4.950375    90.000    90.000    90.000     121.315
 Sigmas   :  0.000291  0.000291  0.000291     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750817  4.750817 12.979450    90.000    90.000   120.000     253.702
 Sigmas   :  0.000284  0.000284  0.001515     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597485  3.597485  5.165608    90.000    90.000    90.000      66.853
 Sigmas   :  0.001172  0.001172  0.003193     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.07

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.082E+03  4.341E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.474E+02  7.139E+01             3.000E+01                      
 Shift/esd:                                                  -0.02      -0.16                 -4.06                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     16.54

 CPU times for matrix build     2.84 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 538:      16.57 Time:    2.84 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:24:27 2013 Page  30


 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  3678  3173.8     0.0319 0.0348 0.0376 0.0427 0.0000 0.0000     0   0.448   0.962
 Powder totals     3678  3173.8     0.0319 0.0348 0.0376 0.0427 0.0000 0.0000     0   0.448

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 539 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1738E+03 (-5.6612E+00)
 Reduced CHI**2 = 0.8676     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2740
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.7387E-04      4.13

 The value of the determinant is  3.6990*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.034gm/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    1.722
             Sigmas  :                                        0.156
             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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353353   -0.026
             Sigmas  :                            0.000284    0.062
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309048  0.000000  0.250000    0.168
             Sigmas  :        0.000514                        0.026
             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:  4.004gm/cm**3
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 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    1.495
             Sigmas  :                                        0.221
             Shft/esd:                                        -0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.090
             Sigmas  :                                        0.463
             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:  6.121gm/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.:    0.10470                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.21620                                                                                                       
 Sigmas   :   0.238854                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.21408                                                                                                       
 Sigmas   :   0.181332E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.08597                                                                                                       
 Sigmas   :   0.650325                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.43394                                                                                                       
 Sigmas   :   0.262477E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.60978                                                                                                       
 Sigmas   :   0.934209                                                                                                       
 Shift/esd:       0.03                                                                                                       
 Wt. Frac.:    0.24729                                                                                                       
 Sigmas   :   0.201970E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.00

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.55354                                                                                                       
 Sigmas   :   0.162754                                                                                                       
 Shift/esd:      -0.03                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.018338  9.018338  9.018338    90.000    90.000    90.000     733.465
 Sigmas   :  0.005267  0.005267  0.005267     0.000     0.000     0.000       1.285
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950377  4.950377  4.950377    90.000    90.000    90.000     121.315
 Sigmas   :  0.000291  0.000291  0.000291     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750816  4.750816 12.979442    90.000    90.000   120.000     253.701
 Sigmas   :  0.000284  0.000284  0.001513     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597469  3.597469  5.165652    90.000    90.000    90.000      66.853
 Sigmas   :  0.001171  0.001171  0.003188     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.119E+03  4.737E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.338E+02  6.925E+01             2.976E+01                      
 Shift/esd:                                                   0.08       0.11                 -4.19                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     17.58

 CPU times for matrix build     2.86 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 539:      17.59 Time:    2.86 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:24:30 2013 Page  33


 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  3678  3187.7     0.0320 0.0349 0.0378 0.0429 0.0000 0.0000     0   0.446   0.962
 Powder totals     3678  3187.7     0.0320 0.0349 0.0378 0.0429 0.0000 0.0000     0   0.446

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 540 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1877E+03 (-5.4987E+00)
 Reduced CHI**2 = 0.8714     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2740
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.7266E-04      4.14

 The value of the determinant is  3.5932*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.034gm/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    1.722
             Sigmas  :                                        0.157
             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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353354   -0.026
             Sigmas  :                            0.000285    0.062
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309047  0.000000  0.250000    0.168
             Sigmas  :        0.000515                        0.026
             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:  4.004gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:24:33 2013 Page  34


 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    1.496
             Sigmas  :                                        0.221
             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    7.090
             Sigmas  :                                        0.464
             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:  6.121gm/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.:    0.10550                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.19710                                                                                                       
 Sigmas   :   0.242199                                                                                                       
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.21387                                                                                                       
 Sigmas   :   0.185337E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.03375                                                                                                       
 Sigmas   :   0.659397                                                                                                       
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.43353                                                                                                       
 Sigmas   :   0.268383E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.53746                                                                                                       
 Sigmas   :   0.946813                                                                                                       
 Shift/esd:      -0.08                                                                                                       
 Wt. Frac.:    0.24710                                                                                                       
 Sigmas   :   0.206323E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.02

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.56689                                                                                                       
 Sigmas   :   0.163974                                                                                                       
 Shift/esd:       0.08                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.01

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.018254  9.018254  9.018254    90.000    90.000    90.000     733.445
 Sigmas   :  0.005397  0.005397  0.005397     0.000     0.000     0.000       1.317
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950377  4.950377  4.950377    90.000    90.000    90.000     121.315
 Sigmas   :  0.000292  0.000292  0.000292     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750814  4.750814 12.979438    90.000    90.000   120.000     253.701
 Sigmas   :  0.000285  0.000285  0.001517     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597461  3.597461  5.165660    90.000    90.000    90.000      66.853
 Sigmas   :  0.001173  0.001173  0.003194     0.000     0.000     0.000       0.029
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.00

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.038E+03  4.387E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.672E+02  7.237E+01             3.047E+01                      
 Shift/esd:                                                  -0.17      -0.10                 -3.97                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     15.78

 CPU times for matrix build     2.89 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 540:      15.80 Time:    2.89 sec
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:24:33 2013 Page  36


 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  3678  3160.8     0.0319 0.0348 0.0374 0.0425 0.0000 0.0000     0   0.450   0.962
 Powder totals     3678  3160.8     0.0319 0.0348 0.0374 0.0425 0.0000 0.0000     0   0.450

 No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
 Cycle 541 There were   3678 observations.
 Total before-cycle CHI**2 (offset/sig) = 3.1608E+03 (-5.8133E+00)
 Reduced CHI**2 = 0.8641     for   20 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 2175 R(F**2) =  0.2740
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =   0.7532E-04      4.12

 The value of the determinant is  3.7972*10.0**(    -8)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  2.034gm/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    1.722
             Sigmas  :                                        0.156
             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: 11.344gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 AL    (  1) Values  : 1.000  0.000000  0.000000  0.353352   -0.027
             Sigmas  :                            0.000284    0.062
             Shft/esd:                                0.00     0.00
 Al       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.309047  0.000000  0.250000    0.168
             Sigmas  :        0.000513                        0.026
             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:  4.004gm/cm**3
1Sodalite                                                           GENLES   Version Win32  Mar 25 14:24:35 2013 Page  37


 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    1.494
             Sigmas  :                                        0.220
             Shft/esd:                                        -0.01
 Zr       moved  0.00A     sum(shift/e.s.d)**2 :    0.00

 O     (  2) Values  : 1.000  0.250000  0.250000  0.454000    7.089
             Sigmas  :                                        0.462
             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:  6.121gm/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.:    0.10410                                                                                                       
 Sigmas   :    0.00000                                                                                                       

 Phase/element fractions for phase no.  2

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    2.23060                                                                                                       
 Sigmas   :   0.234867                                                                                                       
 Shift/esd:       0.14                                                                                                       
 Wt. Frac.:    0.21423                                                                                                       
 Sigmas   :   0.177247E-01                                                                                                   

 Phase/element fractions for phase no.  3

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    6.12554                                                                                                       
 Sigmas   :   0.639267                                                                                                       
 Shift/esd:       0.14                                                                                                       
 Wt. Frac.:    0.43425                                                                                                       
 Sigmas   :   0.256391E-01                                                                                                   

 Phase/element fractions for phase no.  4

 Hist Elem:      1 1 PNT                                                                                                     
 Fraction :    8.66397                                                                                                       
 Sigmas   :   0.919033                                                                                                       
 Shift/esd:       0.14                                                                                                       
 Wt. Frac.:    0.24742                                                                                                       
 Sigmas   :   0.197515E-01                                                                                                   
 Phase/element fraction sum(shift/error)**2 :      0.06

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    1.54323                                                                                                       
 Sigmas   :   0.161572                                                                                                       
 Shift/esd:      -0.15                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.02

 Lattice parameters for powder data:
 Phase  1
                 a         b         c       alpha     beta      gamma     volume
 Value    :  9.018427  9.018427  9.018427    90.000    90.000    90.000     733.487
 Sigmas   :  0.005159  0.005159  0.005159     0.000     0.000     0.000       1.259
 Recprocal metric tensor shift factor =  50%
 Phase  2
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                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.950377  4.950377  4.950377    90.000    90.000    90.000     121.315
 Sigmas   :  0.000291  0.000291  0.000291     0.000     0.000     0.000       0.021
 Recprocal metric tensor shift factor =  50%
 Phase  3
                 a         b         c       alpha     beta      gamma     volume
 Value    :  4.750815  4.750815 12.979434    90.000    90.000   120.000     253.701
 Sigmas   :  0.000283  0.000283  0.001510     0.000     0.000     0.000       0.025
 Recprocal metric tensor shift factor =  50%
 Phase  4
                 a         b         c       alpha     beta      gamma     volume
 Value    :  3.597455  3.597455  5.165690    90.000    90.000    90.000      66.853
 Sigmas   :  0.001168  0.001168  0.003178     0.000     0.000     0.000       0.028
 Recprocal metric tensor shift factor =  50%
 Recprocal metric tensor sum(shift/error)**2 :      0.01

 Profile coefficients for histogram no.  1 and for phase no.  1:
 Coeff.   :    alp        be-0       be-1       sg-0       sg-1       sg-2       ga-0       ga-1       ga-2       gsf 
 Value    :  2.821E-01  2.660E-02  3.043E-02  0.000E+00  2.183E+03  4.789E+01  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                              9.055E+02  6.749E+01             2.913E+01                      
 Shift/esd:                                                   0.32       0.12                 -4.36                      
 Coeff.   :    g1ec       g2ec       rstr       rsta       rsca       L11        L22        L33        L12        L13 
 Value    :  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
 Sigmas   :                                                                                                              
 Shift/esd:                                                                                                              
 Coeff.   :    L23 
 Value    :  0.000E+00
 Sigmas   :           
 Shift/esd:           
 Profile coef. sum(shift/error)**2 :     19.15

 CPU times for matrix build     2.88 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 541:      19.23 Time:    2.88 sec
