Given a space group ITA number, the cell parameters (separated with spaces)
and the atom positions, the program WPASSIGN identifies the Wyckoff position of the
atom and calcutes the corresponding atomic orbit.
The program only accepts, as input data, structures described in a standard/default setting of the space group. If the original structure is described with respect to an ITA setting, the program SETSTRU can be used to transform it to the standard setting. In the case of more arbitrary non-conventional settings, the tool TRANSTRU can be of some help, if the transformation to the standard setting is known.
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Assign Wyckoff Positions