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Category space_group_Wyckoff

Category Description

              Contains information about Wyckoff positions of a space group.
               Only one site can be given for each special position but the
               remainder can be generated by applying the symmetry operations
               stored in _space_group_symop.operation_xyz.




Category Examples




Example 1:

    This example is taken from the space group F_d_-3_c (number 228
    origin choice 2).  For brevity only a selection of special positions
    are listed.  The coordinates of only one site per special position can
    be given in this item, but coordinates of the other sites can be
    generated using the symmetry operations given in the SPACE_GROUP_SYMOP
    category.




     loop_
    _space_group_Wyckoff.id
    _space_group_Wyckoff.multiplicity
    _space_group_Wyckoff.letter
    _space_group_Wyckoff.site_symmetry
    _space_group_Wyckoff.coord_xyz
        1  192 h  1    x,y,z
        2   96 g  ..2  1/4,y,-y
        3   96 f  2..  x,1/8,1/8
        4   32 b  .32  1/4,1/4,1/4




Key Category Items

• _space_group_Wyckoff.id



Items in Category space_group_Wyckoff

Item Name	Mandatory Code
_space_group_Wyckoff.coords_xyz	no
_space_group_Wyckoff.id	yes
_space_group_Wyckoff.letter	no
_space_group_Wyckoff.multiplicity	no
_space_group_Wyckoff.sg_id	no
_space_group_Wyckoff.site_symmetry	no

 

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