SPGR

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SPGR    Space_Group


The command SPGR tells to the program that the string Space_Group is the Hermann-Mauguin symbol for the space group. The symbol must be given using a space before the symbol corresponding to a symmetry direction. Following the International Table descriptions, choice 1 can be introduced by adding “:1” to Hermann-Mauguin symbol (choice 2 is in default) and for Rhombohedral axes “:R” (hexagonal axes are in default).


The program uses the symbol to generate the full set of symmetry operators that are used to expand the reflection indices. It is wise to verify that the reduced set of symmetry operators are correctly generated.


Examples:        

SPGR  P n m a

SPGR  P 41/m

SPGR P m m n:1

SPGR R 3:R