1Sodalite                                                           PUBTABLE Version Win32  Jan 25 14:15:05 2013 Page   1


                   |-----------------------------------------|
                   |     Program PUBTABLES Version Win32     |
                   |  Generate crystal structure data tables |
                   | Distributed on Tue Nov 01 21:34:31 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. |
        |---------------------------------------------------------------|

 GENLES was run on Apr 25 12:07:05 2012    Total cycles run 761

 The Current Least-Squares controls are

 Maximum number of cycles is   10
 I/SigI cut-off is  1.00


 Anisotropic thermal factors are defined by
   T = exp(h**2*astr**2*u11+... +2*h*k*astr*bstr*u12+... )


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

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
 The CMT file for this cycle was not found.


 Lattice constants are 
  a =  8.6192(15)  b = A  c = A 
  Alpha =  90     Beta =  90    Gamma =  90   
 Cell volume = 640.32(20)
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  Name         X             Y             Z         Ui/Ue*100    Site sym Mult Type Seq Fractn
  Si1      0.250000      0.000000      0.500000      -1.06         -4(100)   6   SI+4  1 1.0000      
  O1       0.127564      0.148207      0.440654       2.29            1     24   O-2   2 1.0000      
  Al1      0.250000      0.500000      0.000000      -1.06         -4(100)   6   AL    3 1.0000      
  Br1      0.000000      0.000000      0.000000      -0.93           23      2   BR    4 1.0000      
  Na1      0.174354      0.174354      0.174354       7.93          3(111)   8   NA    5 1.0000      

 Thermal parameters multiplied by 100.0 are
  Name        U11          U22          U33          U12          U13          U23
  Si1      -1.06        -1.06        -1.06         0.00         0.00         0.00        
  O1        2.29         2.29         2.29         0.00         0.00         0.00        
  Al1      -1.06        -1.06        -1.06         0.00         0.00         0.00        
  Br1      -0.93        -0.93        -0.93         0.00         0.00         0.00        
  Na1       7.93         7.93         7.93         0.00         0.00         0.00        
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 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 CMT file for this cycle was not found.


 Lattice constants are 
  a =  4.77585(19)  b = A  c = A 
  Alpha =  90     Beta =  90    Gamma =  90   
 Cell volume = 108.931(7)

  Name         X             Y             Z         Ui/Ue*100    Site sym Mult Type Seq Fractn
  Pb       0.000000      0.000000      0.000000       1.44           M3M     4   PB    1 1.0000      

 Thermal parameters multiplied by 100.0 are
  Name        U11          U22          U33          U12          U13          U23
  Pb        1.44         1.44         1.44         0.00         0.00         0.00        
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 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 CMT file for this cycle was not found.


 Lattice constants are 
  a =  4.7285(4)  b = A  c =  12.9166(19) 
  Alpha =  90     Beta =  90    Gamma =  120  
 Cell volume = 250.11(5)

  Name         X             Y             Z         Ui/Ue*100    Site sym Mult Type Seq Fractn
  Al       0.000000      0.000000      0.352914      -0.14            3     12   AL    1 1.0000      
  O        0.306959      0.000000      0.250000      -0.24         2(100)   18   O     2 1.0000      

 Thermal parameters multiplied by 100.0 are
  Name        U11          U22          U33          U12          U13          U23
  Al       -0.14        -0.14        -0.14         0.00         0.00         0.00        
  O        -0.24        -0.24        -0.24         0.00         0.00         0.00        
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 Space group P 42/n m c          
 The lattice is centric   primitive tetragonal    Laue symmetry 4/mmm 
  Multiplicity of a general site is  16
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
 The CMT file for this cycle was not found.


 Lattice constants are 
  a =  3.5790(11)  b = A  c =  5.1591(26) 
  Alpha =  90     Beta =  90    Gamma =  90   
 Cell volume = 66.08(4)

  Name         X             Y             Z         Ui/Ue*100    Site sym Mult Type Seq Fractn
  Zr       0.750000      0.250000      0.750000       1.47        -4M2 001   2   ZR    1 1.0000      
  O        0.250000      0.250000      0.454000       6.16        MM2(001)   4   O     2 1.0000      

 Thermal parameters multiplied by 100.0 are
  Name        U11          U22          U33          U12          U13          U23
  Zr        1.47         1.47         1.47         0.00         0.00         0.00        
  O         6.16         6.16         6.16         0.00         0.00         0.00        
