 <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 17:42:55 from 65.110.129.25            | 
 | Control parameters :                                                        | 
 | No atom card detected - space group decoding only                           | 
 +-----------------------------------------------------------------------------+ 
 | Space group I A 3     , space group number 206, Laue class m-3  , z= 48     | 
 +-----------------------------------------------------------------------------+ 
 | Centrosymmetric space group (X,Y,Z) = (-X,-Y,-Z)                            | 
 | Bravais translation body centered                                           | 
 | Translation vectors : (0,0,0), (1/2,1/2,1/2)                                | 
 +-----------------------------------------------------------------------------+ 
 | 12 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  | 
 +-----------------------------------------------------------------------------+ 
 | 12 equipoint transformations decoded into atom coordinate format :          | 
 +-----------------------------------------------------------------------------+ 
 |  X   ,  Y   ,  Z      -X   , -Y   , -Z    +(0 0 0, 1/2 1/2 1/2)             | 
 |1/2 +X,1/2 -Y, -Z     1/2 -X,1/2 +Y,  Z    +(0 0 0, 1/2 1/2 1/2)             | 
 | -X   ,1/2 +Y,1/2 -Z    X   ,1/2 -Y,1/2 +Z +(0 0 0, 1/2 1/2 1/2)             | 
 |1/2 -X, -Y   ,1/2 +Z  1/2 +X,  Y   ,1/2 -Z +(0 0 0, 1/2 1/2 1/2)             | 
 |  Y   ,  Z   ,  X      -Y   , -Z   , -X    +(0 0 0, 1/2 1/2 1/2)             | 
 |1/2 -Y, -Z   ,1/2 +X  1/2 +Y,  Z   ,1/2 -X +(0 0 0, 1/2 1/2 1/2)             | 
 |1/2 +Y,1/2 -Z, -X     1/2 -Y,1/2 +Z,  X    +(0 0 0, 1/2 1/2 1/2)             | 
 | -Y   ,1/2 +Z,1/2 -X    Y   ,1/2 -Z,1/2 +X +(0 0 0, 1/2 1/2 1/2)             | 
 |  Z   ,  X   ,  Y      -Z   , -X   , -Y    +(0 0 0, 1/2 1/2 1/2)             | 
 | -Z   ,1/2 +X,1/2 -Y    Z   ,1/2 -X,1/2 +Y +(0 0 0, 1/2 1/2 1/2)             | 
 |1/2 -Z, -X   ,1/2 +Y  1/2 +Z,  X   ,1/2 -Y +(0 0 0, 1/2 1/2 1/2)             | 
 |1/2 +Z,1/2 -X, -Y     1/2 -Z,1/2 +X,  Y    +(0 0 0, 1/2 1/2 1/2)             | 
 +-----------------------------------------------------------------------------+ 
 | 12 equipoints generated by point symmetry                                   | 
 | doubled by centrosymmetry to 24                                             | 
 | and doubled by body center to 48                                            | 
 | yielding the general position multiplicity of  48                           | 
 +-----------------------------------------------------------------------------+ 
 | Conditions limiting reflections due to Bravais centering                    | 
 +-----------------------------------------------------------------------------+ 
 | HKL : H+K+L=2N only                                                         | 
 +-----------------------------------------------------------------------------+ 
 | Conditions limiting reflections due to space group symmetry                 | 
 +-----------------------------------------------------------------------------+ 
 | HK0 : H=2N only                                                             | 
 | 0KL : K=2N only                                                             | 
 | H0L : L=2N only                                                             | 
 | H00 : H=2N only                                                             | 
 | 0K0 : K=2N only                                                             | 
 | 00L : L=2N only                                                             | 
 +-----------------------------------------------------------------------------+ 
 | Asymmetric unit of intensity data for Laue group m-3                        | 
 +-----------------------------------------------------------------------------+ 
 |  h :    0 to  inf                                                           | 
 |  k :    h to  inf                                                           | 
 |  l :    h to  inf                                                           | 
 | Exclude hkh if h less than k                                                | 
 | Coverage extends over 1/24 of reciprocal space                              | 
 +-----------------------------------------------------------------------------+ 

 Alternate listing of symmetry operators follows

      X,     Y,     Z                                                            
     -X,    -Y,    -Z                                                            
 1/2 +X,1/2 +Y,1/2 +Z                                                            
 1/2 -X,1/2 -Y,1/2 -Z                                                            
 1/2 +X,1/2 -Y,    -Z                                                            
 1/2 -X,1/2 +Y,     Z                                                            
 1.0 +X,1.0 -Y,1/2 -Z                                                            
 1.0 -X,1.0 +Y,1/2 +Z                                                            
     -X,1/2 +Y,1/2 -Z                                                            
      X,1/2 -Y,1/2 +Z                                                            
 1/2 -X,1.0 +Y,1.0 -Z                                                            
 1/2 +X,1.0 -Y,1.0 +Z                                                            
 1/2 -X,    -Y,1/2 +Z                                                            
 1/2 +X,     Y,1/2 -Z                                                            
 1.0 -X,1/2 -Y,1.0 +Z                                                            
 1.0 +X,1/2 +Y,1.0 -Z                                                            
      Y,     Z,     X                                                            
     -Y,    -Z,    -X                                                            
 1/2 +Y,1/2 +Z,1/2 +X                                                            
 1/2 -Y,1/2 -Z,1/2 -X                                                            
 1/2 -Y,    -Z,1/2 +X                                                            
 1/2 +Y,     Z,1/2 -X                                                            
 1.0 -Y,1/2 -Z,1.0 +X                                                            
 1.0 +Y,1/2 +Z,1.0 -X                                                            
 1/2 +Y,1/2 -Z,    -X                                                            
 1/2 -Y,1/2 +Z,     X                                                            
 1.0 +Y,1.0 -Z,1/2 -X                                                            
 1.0 -Y,1.0 +Z,1/2 +X                                                            
     -Y,1/2 +Z,1/2 -X                                                            
      Y,1/2 -Z,1/2 +X                                                            
 1/2 -Y,1.0 +Z,1.0 -X                                                            
 1/2 +Y,1.0 -Z,1.0 +X                                                            
      Z,     X,     Y                                                            
     -Z,    -X,    -Y                                                            
 1/2 +Z,1/2 +X,1/2 +Y                                                            
 1/2 -Z,1/2 -X,1/2 -Y                                                            
     -Z,1/2 +X,1/2 -Y                                                            
      Z,1/2 -X,1/2 +Y                                                            
 1/2 -Z,1.0 +X,1.0 -Y                                                            
 1/2 +Z,1.0 -X,1.0 +Y                                                            
 1/2 -Z,    -X,1/2 +Y                                                            
 1/2 +Z,     X,1/2 -Y                                                            
 1.0 -Z,1/2 -X,1.0 +Y                                                            
 1.0 +Z,1/2 +X,1.0 -Y                                                            
 1/2 +Z,1/2 -X,    -Y                                                            
 1/2 -Z,1/2 +X,     Y                                                            
 1.0 +Z,1.0 -X,1/2 -Y                                                            
 1.0 -Z,1.0 +X,1/2 +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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