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The program SETSTRU performs the transformations between crystal-structure descriptions referred to the so-called ITA setting of space groups.
The first step consists in the input of the structure data. The data can be given using the form or it can be loaded from a CIF file. The necessary data for the structure consists in the number of its space group in the International Tables for Crystallography, Vol A, the lattice parameters (in A and degrees), the number of the atoms in the asymmetric unit and the corresponding atomic positions.
Next, it is necessary to specify the initial and final settings of the structure descriptions among the listed ITA-settings of the structure's space group (e.g. to convert from rhombohedral to the
standard hexagonal settings).
A detailed description of the structure with respect to the final setting of the space group is shown in the output.
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Transform to an alternative setting