 <BODY bgcolor="#FFFDE6" TEXT="#0000FF">
 <TITLE>Space group decoding</TITLE>
 <pre>
 +-----------------------------------------------------------------------------+ 
 |                          P R O G R A M   S E X I E                          | 
 +-----------------------------------------------------------------------------+ 
 |        Calculation of Coordination Shells and Interatomic Distances         | 
 |                                Bernhard Rupp                                | 
 |                       Version 5.4, Revision 04/11/97                        | 
 |                  Proprietary code of Bernhard Rupp  (C) 1988-97             | 
 +-----------------------------------------------------------------------------+ 
 | Title : Webjob on Wed Jul 16 2003 at 17:42:51 from 65.110.129.25            | 
 | Control parameters :                                                        | 
 | No atom card detected - space group decoding only                           | 
 +-----------------------------------------------------------------------------+ 
 | Space group F D 3 M   , space group number 227, Laue class m-3m , z=192     | 
 +-----------------------------------------------------------------------------+ 
 | Centrosymmetric space group (X,Y,Z) = (-X,-Y,-Z)                            | 
 | Bravais translation face centered                                           | 
 | Translation vectors : (0,0,0), (1/2,1/2,0), (0,1/2,1/2), (1/2,0,1/2)        | 
 +-----------------------------------------------------------------------------+ 
 | 24 equipoint transformations (X)'=[R]*(X)+(T) :                             | 
 +-----------------------------------------------------------------------------+ 
 | R(11) R(12) R(13) R(21) R(22) R(23) R(31) R(32) R(33)   T(1)   T(2)   T(3)  | 
 | 1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0    0.000  0.000  0.000  | 
 | 1.0   0.0   0.0   0.0  -1.0   0.0   0.0   0.0  -1.0    0.000  0.250  0.250  | 
 |-1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0  -1.0    0.250  0.000  0.250  | 
 |-1.0   0.0   0.0   0.0  -1.0   0.0   0.0   0.0   1.0    0.250  0.250  0.000  | 
 | 0.0   1.0   0.0   0.0   0.0   1.0   1.0   0.0   0.0    0.000  0.000  0.000  | 
 | 0.0  -1.0   0.0   0.0   0.0  -1.0   1.0   0.0   0.0    0.250  0.250  0.000  | 
 | 0.0   1.0   0.0   0.0   0.0  -1.0  -1.0   0.0   0.0    0.000  0.250  0.250  | 
 | 0.0  -1.0   0.0   0.0   0.0   1.0  -1.0   0.0   0.0    0.250  0.000  0.250  | 
 | 0.0   0.0   1.0   1.0   0.0   0.0   0.0   1.0   0.0    0.000  0.000  0.000  | 
 | 0.0   0.0  -1.0   1.0   0.0   0.0   0.0  -1.0   0.0    0.250  0.000  0.250  | 
 | 0.0   0.0  -1.0  -1.0   0.0   0.0   0.0   1.0   0.0    0.250  0.250  0.000  | 
 | 0.0   0.0   1.0  -1.0   0.0   0.0   0.0  -1.0   0.0    0.000  0.250  0.250  | 
 | 0.0   1.0   0.0   1.0   0.0   0.0   0.0   0.0   1.0    0.000  0.000  0.000  | 
 | 0.0  -1.0   0.0   1.0   0.0   0.0   0.0   0.0  -1.0    0.250  0.000  0.250  | 
 | 0.0   1.0   0.0  -1.0   0.0   0.0   0.0   0.0  -1.0    0.000  0.250  0.250  | 
 | 0.0  -1.0   0.0  -1.0   0.0   0.0   0.0   0.0   1.0    0.250  0.250  0.000  | 
 | 0.0   0.0   1.0   0.0   1.0   0.0   1.0   0.0   0.0    0.000  0.000  0.000  | 
 | 0.0   0.0  -1.0   0.0  -1.0   0.0   1.0   0.0   0.0    0.250  0.250  0.000  | 
 | 0.0   0.0  -1.0   0.0   1.0   0.0  -1.0   0.0   0.0    0.250  0.000  0.250  | 
 | 0.0   0.0   1.0   0.0  -1.0   0.0  -1.0   0.0   0.0    0.000  0.250  0.250  | 
 | 1.0   0.0   0.0   0.0   0.0   1.0   0.0   1.0   0.0    0.000  0.000  0.000  | 
 | 1.0   0.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0    0.000  0.250  0.250  | 
 |-1.0   0.0   0.0   0.0   0.0  -1.0   0.0   1.0   0.0    0.250  0.250  0.000  | 
 |-1.0   0.0   0.0   0.0   0.0   1.0   0.0  -1.0   0.0    0.250  0.000  0.250  | 
 +-----------------------------------------------------------------------------+ 
 | 24 equipoint transformations decoded into atom coordinate format :          | 
 +-----------------------------------------------------------------------------+ 
 |  X   ,  Y   ,  Z      -X   , -Y   , -Z    +(0 0 0,    0,  0  ,   0 )  | 
 |  X   ,1/4 -Y,1/4 -Z   -X   ,3/4 +Y,3/4 +Z +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -X,  Y   ,1/4 -Z  3/4 +X, -Y   ,3/4 +Z +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -X,1/4 -Y,  Z     3/4 +X,3/4 +Y, -Z    +(0 0 0,    0,  0  ,   0 )  | 
 |  Y   ,  Z   ,  X      -Y   , -Z   , -X    +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -Y,1/4 -Z,  X     3/4 +Y,3/4 +Z, -X    +(0 0 0,    0,  0  ,   0 )  | 
 |  Y   ,1/4 -Z,1/4 -X   -Y   ,3/4 +Z,3/4 +X +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -Y,  Z   ,1/4 -X  3/4 +Y, -Z   ,3/4 +X +(0 0 0,    0,  0  ,   0 )  | 
 |  Z   ,  X   ,  Y      -Z   , -X   , -Y    +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -Z,  X   ,1/4 -Y  3/4 +Z, -X   ,3/4 +Y +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -Z,1/4 -X,  Y     3/4 +Z,3/4 +X, -Y    +(0 0 0,    0,  0  ,   0 )  | 
 |  Z   ,1/4 -X,1/4 -Y   -Z   ,3/4 +X,3/4 +Y +(0 0 0,    0,  0  ,   0 )  | 
 |  Y   ,  X   ,  Z      -Y   , -X   , -Z    +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -Y,  X   ,1/4 -Z  3/4 +Y, -X   ,3/4 +Z +(0 0 0,    0,  0  ,   0 )  | 
 |  Y   ,1/4 -X,1/4 -Z   -Y   ,3/4 +X,3/4 +Z +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -Y,1/4 -X,  Z     3/4 +Y,3/4 +X, -Z    +(0 0 0,    0,  0  ,   0 )  | 
 |  Z   ,  Y   ,  X      -Z   , -Y   , -X    +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -Z,1/4 -Y,  X     3/4 +Z,3/4 +Y, -X    +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -Z,  Y   ,1/4 -X  3/4 +Z, -Y   ,3/4 +X +(0 0 0,    0,  0  ,   0 )  | 
 |  Z   ,1/4 -Y,1/4 -X   -Z   ,3/4 +Y,3/4 +X +(0 0 0,    0,  0  ,   0 )  | 
 |  X   ,  Z   ,  Y      -X   , -Z   , -Y    +(0 0 0,    0,  0  ,   0 )  | 
 |  X   ,1/4 -Z,1/4 -Y   -X   ,3/4 +Z,3/4 +Y +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -X,1/4 -Z,  Y     3/4 +X,3/4 +Z, -Y    +(0 0 0,    0,  0  ,   0 )  | 
 |1/4 -X,  Z   ,1/4 -Y  3/4 +X, -Z   ,3/4 +Y +(0 0 0,    0,  0  ,   0 )  | 
 +-----------------------------------------------------------------------------+ 
 | 24 equipoints generated by point symmetry                                   | 
 | doubled by centrosymmetry to 48                                             | 
 | and fourfold by face centres to 192                                         | 
 | yielding the general position multiplicity of 192                           | 
 +-----------------------------------------------------------------------------+ 
 | Conditions limiting reflections due to Bravais centering                    | 
 +-----------------------------------------------------------------------------+ 
 | HKL : H,K,L all even or H,K,L all odd only                                  | 
 +-----------------------------------------------------------------------------+ 
 | Conditions limiting reflections due to space group symmetry                 | 
 +-----------------------------------------------------------------------------+ 
 | HK0 : H+K=4N only                                                           | 
 | 0KL : K+L=4N only                                                           | 
 | H0L : H+L=4N only                                                           | 
 | H00 : H=4N only                                                             | 
 | 0K0 : K=2N only                                                             | 
 | 00L : L=4N only                                                             | 
 +-----------------------------------------------------------------------------+ 
 | Asymmetric unit of intensity data for Laue group m-3m                       | 
 +-----------------------------------------------------------------------------+ 
 |  h :    0 to  inf                                                           | 
 |  k :    h to  inf                                                           | 
 |  l :    k to  inf                                                           | 
 |No other exclusions                                                          | 
 | Coverage extends over 1/48 of reciprocal space                              | 
 +-----------------------------------------------------------------------------+ 

 Alternate listing of symmetry operators follows

      X,     Y,     Z                                                            
     -X,    -Y,    -Z                                                            
 1/2 +X,1/2 +Y,     Z                                                            
 1/2 -X,1/2 -Y,    -Z                                                            
      X,1/2 +Y,1/2 +Z                                                            
     -X,1/2 -Y,1/2 -Z                                                            
 1/2 +X,     Y,1/2 +Z                                                            
 1/2 -X,    -Y,1/2 -Z                                                            
      X,1/4 -Y,1/4 -Z                                                            
     -X,3/4 +Y,3/4 +Z                                                            
 1/2 +X,3/4 -Y,1/4 -Z                                                            
 1/2 -X,1/4 +Y,3/4 +Z                                                            
      X,3/4 -Y,3/4 -Z                                                            
     -X,1/4 +Y,1/4 +Z                                                            
 1/2 +X,1/4 -Y,3/4 -Z                                                            
 1/2 -X,3/4 +Y,1/4 +Z                                                            
 1/4 -X,     Y,1/4 -Z                                                            
 3/4 +X,    -Y,3/4 +Z                                                            
 3/4 -X,1/2 +Y,1/4 -Z                                                            
 1/4 +X,1/2 -Y,3/4 +Z                                                            
 1/4 -X,1/2 +Y,3/4 -Z                                                            
 3/4 +X,1/2 -Y,1/4 +Z                                                            
 3/4 -X,     Y,3/4 -Z                                                            
 1/4 +X,    -Y,1/4 +Z                                                            
 1/4 -X,1/4 -Y,     Z                                                            
 3/4 +X,3/4 +Y,    -Z                                                            
 3/4 -X,3/4 -Y,     Z                                                            
 1/4 +X,1/4 +Y,    -Z                                                            
 1/4 -X,3/4 -Y,1/2 +Z                                                            
 3/4 +X,1/4 +Y,1/2 -Z                                                            
 3/4 -X,1/4 -Y,1/2 +Z                                                            
 1/4 +X,3/4 +Y,1/2 -Z                                                            
      Y,     Z,     X                                                            
     -Y,    -Z,    -X                                                            
 1/2 +Y,1/2 +Z,     X                                                            
 1/2 -Y,1/2 -Z,    -X                                                            
      Y,1/2 +Z,1/2 +X                                                            
     -Y,1/2 -Z,1/2 -X                                                            
 1/2 +Y,     Z,1/2 +X                                                            
 1/2 -Y,    -Z,1/2 -X                                                            
 1/4 -Y,1/4 -Z,     X                                                            
 3/4 +Y,3/4 +Z,    -X                                                            
 3/4 -Y,3/4 -Z,     X                                                            
 1/4 +Y,1/4 +Z,    -X                                                            
 1/4 -Y,3/4 -Z,1/2 +X                                                            
 3/4 +Y,1/4 +Z,1/2 -X                                                            
 3/4 -Y,1/4 -Z,1/2 +X                                                            
 1/4 +Y,3/4 +Z,1/2 -X                                                            
      Y,1/4 -Z,1/4 -X                                                            
     -Y,3/4 +Z,3/4 +X                                                            
 1/2 +Y,3/4 -Z,1/4 -X                                                            
 1/2 -Y,1/4 +Z,3/4 +X                                                            
      Y,3/4 -Z,3/4 -X                                                            
     -Y,1/4 +Z,1/4 +X                                                            
 1/2 +Y,1/4 -Z,3/4 -X                                                            
 1/2 -Y,3/4 +Z,1/4 +X                                                            
 1/4 -Y,     Z,1/4 -X                                                            
 3/4 +Y,    -Z,3/4 +X                                                            
 3/4 -Y,1/2 +Z,1/4 -X                                                            
 1/4 +Y,1/2 -Z,3/4 +X                                                            
 1/4 -Y,1/2 +Z,3/4 -X                                                            
 3/4 +Y,1/2 -Z,1/4 +X                                                            
 3/4 -Y,     Z,3/4 -X                                                            
 1/4 +Y,    -Z,1/4 +X                                                            
      Z,     X,     Y                                                            
     -Z,    -X,    -Y                                                            
 1/2 +Z,1/2 +X,     Y                                                            
 1/2 -Z,1/2 -X,    -Y                                                            
      Z,1/2 +X,1/2 +Y                                                            
     -Z,1/2 -X,1/2 -Y                                                            
 1/2 +Z,     X,1/2 +Y                                                            
 1/2 -Z,    -X,1/2 -Y                                                            
 1/4 -Z,     X,1/4 -Y                                                            
 3/4 +Z,    -X,3/4 +Y                                                            
 3/4 -Z,1/2 +X,1/4 -Y                                                            
 1/4 +Z,1/2 -X,3/4 +Y                                                            
 1/4 -Z,1/2 +X,3/4 -Y                                                            
 3/4 +Z,1/2 -X,1/4 +Y                                                            
 3/4 -Z,     X,3/4 -Y                                                            
 1/4 +Z,    -X,1/4 +Y                                                            
 1/4 -Z,1/4 -X,     Y                                                            
 3/4 +Z,3/4 +X,    -Y                                                            
 3/4 -Z,3/4 -X,     Y                                                            
 1/4 +Z,1/4 +X,    -Y                                                            
 1/4 -Z,3/4 -X,1/2 +Y                                                            
 3/4 +Z,1/4 +X,1/2 -Y                                                            
 3/4 -Z,1/4 -X,1/2 +Y                                                            
 1/4 +Z,3/4 +X,1/2 -Y                                                            
      Z,1/4 -X,1/4 -Y                                                            
     -Z,3/4 +X,3/4 +Y                                                            
 1/2 +Z,3/4 -X,1/4 -Y                                                            
 1/2 -Z,1/4 +X,3/4 +Y                                                            
      Z,3/4 -X,3/4 -Y                                                            
     -Z,1/4 +X,1/4 +Y                                                            
 1/2 +Z,1/4 -X,3/4 -Y                                                            
 1/2 -Z,3/4 +X,1/4 +Y                                                            
      Y,     X,     Z                                                            
     -Y,    -X,    -Z                                                            
 1/2 +Y,1/2 +X,     Z                                                            
 1/2 -Y,1/2 -X,    -Z                                                            
      Y,1/2 +X,1/2 +Z                                                            
     -Y,1/2 -X,1/2 -Z                                                            
 1/2 +Y,     X,1/2 +Z                                                            
 1/2 -Y,    -X,1/2 -Z                                                            
 1/4 -Y,     X,1/4 -Z                                                            
 3/4 +Y,    -X,3/4 +Z                                                            
 3/4 -Y,1/2 +X,1/4 -Z                                                            
 1/4 +Y,1/2 -X,3/4 +Z                                                            
 1/4 -Y,1/2 +X,3/4 -Z                                                            
 3/4 +Y,1/2 -X,1/4 +Z                                                            
 3/4 -Y,     X,3/4 -Z                                                            
 1/4 +Y,    -X,1/4 +Z                                                            
      Y,1/4 -X,1/4 -Z                                                            
     -Y,3/4 +X,3/4 +Z                                                            
 1/2 +Y,3/4 -X,1/4 -Z                                                            
 1/2 -Y,1/4 +X,3/4 +Z                                                            
      Y,3/4 -X,3/4 -Z                                                            
     -Y,1/4 +X,1/4 +Z                                                            
 1/2 +Y,1/4 -X,3/4 -Z                                                            
 1/2 -Y,3/4 +X,1/4 +Z                                                            
 1/4 -Y,1/4 -X,     Z                                                            
 3/4 +Y,3/4 +X,    -Z                                                            
 3/4 -Y,3/4 -X,     Z                                                            
 1/4 +Y,1/4 +X,    -Z                                                            
 1/4 -Y,3/4 -X,1/2 +Z                                                            
 3/4 +Y,1/4 +X,1/2 -Z                                                            
 3/4 -Y,1/4 -X,1/2 +Z                                                            
 1/4 +Y,3/4 +X,1/2 -Z                                                            
      Z,     Y,     X                                                            
     -Z,    -Y,    -X                                                            
 1/2 +Z,1/2 +Y,     X                                                            
 1/2 -Z,1/2 -Y,    -X                                                            
      Z,1/2 +Y,1/2 +X                                                            
     -Z,1/2 -Y,1/2 -X                                                            
 1/2 +Z,     Y,1/2 +X                                                            
 1/2 -Z,    -Y,1/2 -X                                                            
 1/4 -Z,1/4 -Y,     X                                                            
 3/4 +Z,3/4 +Y,    -X                                                            
 3/4 -Z,3/4 -Y,     X                                                            
 1/4 +Z,1/4 +Y,    -X                                                            
 1/4 -Z,3/4 -Y,1/2 +X                                                            
 3/4 +Z,1/4 +Y,1/2 -X                                                            
 3/4 -Z,1/4 -Y,1/2 +X                                                            
 1/4 +Z,3/4 +Y,1/2 -X                                                            
 1/4 -Z,     Y,1/4 -X                                                            
 3/4 +Z,    -Y,3/4 +X                                                            
 3/4 -Z,1/2 +Y,1/4 -X                                                            
 1/4 +Z,1/2 -Y,3/4 +X                                                            
 1/4 -Z,1/2 +Y,3/4 -X                                                            
 3/4 +Z,1/2 -Y,1/4 +X                                                            
 3/4 -Z,     Y,3/4 -X                                                            
 1/4 +Z,    -Y,1/4 +X                                                            
      Z,1/4 -Y,1/4 -X                                                            
     -Z,3/4 +Y,3/4 +X                                                            
 1/2 +Z,3/4 -Y,1/4 -X                                                            
 1/2 -Z,1/4 +Y,3/4 +X                                                            
      Z,3/4 -Y,3/4 -X                                                            
     -Z,1/4 +Y,1/4 +X                                                            
 1/2 +Z,1/4 -Y,3/4 -X                                                            
 1/2 -Z,3/4 +Y,1/4 +X                                                            
      X,     Z,     Y                                                            
     -X,    -Z,    -Y                                                            
 1/2 +X,1/2 +Z,     Y                                                            
 1/2 -X,1/2 -Z,    -Y                                                            
      X,1/2 +Z,1/2 +Y                                                            
     -X,1/2 -Z,1/2 -Y                                                            
 1/2 +X,     Z,1/2 +Y                                                            
 1/2 -X,    -Z,1/2 -Y                                                            
      X,1/4 -Z,1/4 -Y                                                            
     -X,3/4 +Z,3/4 +Y                                                            
 1/2 +X,3/4 -Z,1/4 -Y                                                            
 1/2 -X,1/4 +Z,3/4 +Y                                                            
      X,3/4 -Z,3/4 -Y                                                            
     -X,1/4 +Z,1/4 +Y                                                            
 1/2 +X,1/4 -Z,3/4 -Y                                                            
 1/2 -X,3/4 +Z,1/4 +Y                                                            
 1/4 -X,1/4 -Z,     Y                                                            
 3/4 +X,3/4 +Z,    -Y                                                            
 3/4 -X,3/4 -Z,     Y                                                            
 1/4 +X,1/4 +Z,    -Y                                                            
 1/4 -X,3/4 -Z,1/2 +Y                                                            
 3/4 +X,1/4 +Z,1/2 -Y                                                            
 3/4 -X,1/4 -Z,1/2 +Y                                                            
 1/4 +X,3/4 +Z,1/2 -Y                                                            
 1/4 -X,     Z,1/4 -Y                                                            
 3/4 +X,    -Z,3/4 +Y                                                            
 3/4 -X,1/2 +Z,1/4 -Y                                                            
 1/4 +X,1/2 -Z,3/4 +Y                                                            
 1/4 -X,1/2 +Z,3/4 -Y                                                            
 3/4 +X,1/2 -Z,1/4 +Y                                                            
 3/4 -X,     Z,3/4 -Y                                                            
 1/4 +X,    -Z,1/4 +Y                                                            
 </pre>
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 Explanation of output</a>
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