 <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 17:42:40 from 65.110.129.25            | 
 | Control parameters :                                                        | 
 | No atom card detected - space group decoding only                           | 
 +-----------------------------------------------------------------------------+ 
 | Space group P 41 3 2  , space group number 213, Laue class m-3m , z= 24     | 
 +-----------------------------------------------------------------------------+ 
 | Non centrosymmetric space group                                             | 
 | Bravais translation primitive                                               | 
 +-----------------------------------------------------------------------------+ 
 | 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    0.500  0.500  0.000  | 
 |-1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0  -1.0    0.000  0.500  0.500  | 
 |-1.0   0.0   0.0   0.0  -1.0   0.0   0.0   0.0   1.0    0.500  0.000  0.500  | 
 | 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    0.500  0.000  0.500  | 
 | 0.0   1.0   0.0   0.0   0.0  -1.0  -1.0   0.0   0.0    0.500  0.500  0.000  | 
 | 0.0  -1.0   0.0   0.0   0.0   1.0  -1.0   0.0   0.0    0.000  0.500  0.500  | 
 | 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    0.000  0.500  0.500  | 
 | 0.0   0.0  -1.0  -1.0   0.0   0.0   0.0   1.0   0.0    0.500  0.000  0.500  | 
 | 0.0   0.0   1.0  -1.0   0.0   0.0   0.0  -1.0   0.0    0.500  0.500  0.000  | 
 | 0.0   1.0   0.0   1.0   0.0   0.0   0.0   0.0  -1.0    0.750  0.250  0.250  | 
 | 0.0  -1.0   0.0   1.0   0.0   0.0   0.0   0.0   1.0    0.250  0.750  0.250  | 
 | 0.0   1.0   0.0  -1.0   0.0   0.0   0.0   0.0   1.0    0.250  0.250  0.750  | 
 | 0.0  -1.0   0.0  -1.0   0.0   0.0   0.0   0.0  -1.0    0.750  0.750  0.750  | 
 | 0.0   0.0   1.0   0.0   1.0   0.0  -1.0   0.0   0.0    0.750  0.250  0.250  | 
 | 0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0   0.0   0.0    0.750  0.750  0.750  | 
 | 0.0   0.0  -1.0   0.0   1.0   0.0   1.0   0.0   0.0    0.250  0.750  0.250  | 
 | 0.0   0.0   1.0   0.0  -1.0   0.0   1.0   0.0   0.0    0.250  0.250  0.750  | 
 | 1.0   0.0   0.0   0.0   0.0   1.0   0.0  -1.0   0.0    0.750  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  0.750  | 
 |-1.0   0.0   0.0   0.0   0.0  -1.0   0.0  -1.0   0.0    0.750  0.750  0.750  | 
 |-1.0   0.0   0.0   0.0   0.0   1.0   0.0   1.0   0.0    0.250  0.750  0.250  | 
 +-----------------------------------------------------------------------------+ 
 | 24 equipoint transformations decoded into atom coordinate format :          | 
 +-----------------------------------------------------------------------------+ 
 |  X   ,  Y   ,  Z                                                            | 
 |1/2 +X,1/2 -Y, -Z                                                            | 
 | -X   ,1/2 +Y,1/2 -Z                                                         | 
 |1/2 -X, -Y   ,1/2 +Z                                                         | 
 |  Y   ,  Z   ,  X                                                            | 
 |1/2 -Y, -Z   ,1/2 +X                                                         | 
 |1/2 +Y,1/2 -Z, -X                                                            | 
 | -Y   ,1/2 +Z,1/2 -X                                                         | 
 |  Z   ,  X   ,  Y                                                            | 
 | -Z   ,1/2 +X,1/2 -Y                                                         | 
 |1/2 -Z, -X   ,1/2 +Y                                                         | 
 |1/2 +Z,1/2 -X, -Y                                                            | 
 |3/4 +Y,1/4 +X,1/4 -Z                                                         | 
 |1/4 -Y,3/4 +X,1/4 +Z                                                         | 
 |1/4 +Y,1/4 -X,3/4 +Z                                                         | 
 |3/4 -Y,3/4 -X,3/4 -Z                                                         | 
 |3/4 +Z,1/4 +Y,1/4 -X                                                         | 
 |3/4 -Z,3/4 -Y,3/4 -X                                                         | 
 |1/4 -Z,3/4 +Y,1/4 +X                                                         | 
 |1/4 +Z,1/4 -Y,3/4 +X                                                         | 
 |3/4 +X,1/4 +Z,1/4 -Y                                                         | 
 |1/4 +X,1/4 -Z,3/4 +Y                                                         | 
 |3/4 -X,3/4 -Z,3/4 -Y                                                         | 
 |1/4 -X,3/4 +Z,1/4 +Y                                                         | 
 +-----------------------------------------------------------------------------+ 
 | 24 equipoints generated by point symmetry                                   | 
 | yielding the general position multiplicity of  24                           | 
 +-----------------------------------------------------------------------------+ 
 | Conditions limiting reflections due to Bravais centering                    | 
 +-----------------------------------------------------------------------------+ 
 | HKL : none                                                                  | 
 +-----------------------------------------------------------------------------+ 
 | Conditions limiting reflections due to space group symmetry                 | 
 +-----------------------------------------------------------------------------+ 
 | 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                                                            
 1/2 +X,1/2 -Y,    -Z                                                            
     -X,1/2 +Y,1/2 -Z                                                            
 1/2 -X,    -Y,1/2 +Z                                                            
      Y,     Z,     X                                                            
 1/2 -Y,    -Z,1/2 +X                                                            
 1/2 +Y,1/2 -Z,    -X                                                            
     -Y,1/2 +Z,1/2 -X                                                            
      Z,     X,     Y                                                            
     -Z,1/2 +X,1/2 -Y                                                            
 1/2 -Z,    -X,1/2 +Y                                                            
 1/2 +Z,1/2 -X,    -Y                                                            
 3/4 +Y,1/4 +X,1/4 -Z                                                            
 1/4 -Y,3/4 +X,1/4 +Z                                                            
 1/4 +Y,1/4 -X,3/4 +Z                                                            
 3/4 -Y,3/4 -X,3/4 -Z                                                            
 3/4 +Z,1/4 +Y,1/4 -X                                                            
 3/4 -Z,3/4 -Y,3/4 -X                                                            
 1/4 -Z,3/4 +Y,1/4 +X                                                            
 1/4 +Z,1/4 -Y,3/4 +X                                                            
 3/4 +X,1/4 +Z,1/4 -Y                                                            
 1/4 +X,1/4 -Z,3/4 +Y                                                            
 3/4 -X,3/4 -Z,3/4 -Y                                                            
 1/4 -X,3/4 +Z,1/4 +Y                                                            
 </pre>
  <img src="../../images/bullet_green.gif"
 <p><a href="../xray/tutorial/spaceout.htm">
 Explanation of output</a>
 </p><hr>
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