1Sodalite                                                           PUBTABLE Version Win32  Apr 25 12:05:47 2012 Page   1


                   |-----------------------------------------|
                   |     Program PUBTABLES Version Win32     |
                   |  Generate crystal structure data tables |
                   | Distributed on Wed Apr 25 11:46:32 2012 |
                   |-----------------------------------------|

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

 GENLES was run on Apr 25 11:57:03 2012    Total cycles run 631

 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 =  8.8833(4)  b = A  c = A 
  Alpha =  90     Beta =  90    Gamma =  90   
 Cell volume = 701.00(5)
1Sodalite                                                           PUBTABLE Version Win32  Apr 25 12:05:47 2012 Page   2


  Name         X             Y             Z         Ui/Ue*100    Site sym Mult Type Seq Fractn
  Si1      0.250000      0.000000      0.500000       2.00         -4(100)   6   SI+4  1 1.0000      
  O1       0.151845      0.137705      0.441264       0.31            1     24   O-2   2 1.0000      
  Al1      0.250000      0.500000      0.000000       2.00         -4(100)   6   AL    3 1.0000      
  Br1      0.000000      0.000000      0.000000       4.21           23      2   BR    4 1.0000      
  Na1      0.182181      0.182181      0.182181       3.70          3(111)   8   NA    5 1.0000      

 Thermal parameters multiplied by 100.0 are
  Name        U11          U22          U33          U12          U13          U23
  Si1       2.00         2.00         2.00         0.00         0.00         0.00        
  O1        0.31         0.31         0.31         0.00         0.00         0.00        
  Al1       2.00         2.00         2.00         0.00         0.00         0.00        
  Br1       4.21         4.21         4.21         0.00         0.00         0.00        
  Na1       3.70         3.70         3.70         0.00         0.00         0.00        
1Sodalite                                                           PUBTABLE Version Win32  Apr 25 12:05:47 2012 Page   3


 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 =  4.92175(21)  b = A  c = A 
  Alpha =  90     Beta =  90    Gamma =  90   
 Cell volume = 119.222(9)

  Name         X             Y             Z         Ui/Ue*100    Site sym Mult Type Seq Fractn
  Pb       0.000000      0.000000      0.000000       1.65           M3M     4   PB    1 1.0000      

 Thermal parameters multiplied by 100.0 are
  Name        U11          U22          U33          U12          U13          U23
  Pb        1.65         1.65         1.65         0.00         0.00         0.00        
1Sodalite                                                           PUBTABLE Version Win32  Apr 25 12:05:47 2012 Page   4


 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 =  4.74708(18)  b = A  c =  12.9640(9) 
  Alpha =  90     Beta =  90    Gamma =  120  
 Cell volume = 253.000(22)

  Name         X             Y             Z         Ui/Ue*100    Site sym Mult Type Seq Fractn
  Al       0.000000      0.000000      0.352914      -0.09            3     12   AL    1 1.0000      
  O        0.306959      0.000000      0.250000       0.00         2(100)   18   O     2 1.0000      

 Thermal parameters multiplied by 100.0 are
  Name        U11          U22          U33          U12          U13          U23
  Al       -0.09        -0.09        -0.09         0.00         0.00         0.00        
  O         0.00         0.00         0.00         0.00         0.00         0.00        
1Sodalite                                                           PUBTABLE Version Win32  Apr 25 12:05:47 2012 Page   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 
 
 The CMT file for this cycle was not found.


 Lattice constants are 
  a =  3.5921(5)  b = A  c =  5.1809(13) 
  Alpha =  90     Beta =  90    Gamma =  90   
 Cell volume = 66.851(22)

  Name         X             Y             Z         Ui/Ue*100    Site sym Mult Type Seq Fractn
  Zr       0.750000      0.250000      0.750000       0.74        -4M2 001   2   ZR    1 1.0000      
  O        0.250000      0.250000      0.454000       5.32        MM2(001)   4   O     2 1.0000      

 Thermal parameters multiplied by 100.0 are
  Name        U11          U22          U33          U12          U13          U23
  Zr        0.74         0.74         0.74         0.00         0.00         0.00        
  O         5.32         5.32         5.32         0.00         0.00         0.00        
