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Figure 1
Layout of the FullProf Suite toolbar and BasIreps illustrating the results of a calculation, corresponding to the full star (two arms) of the propagation vector k = (1/2, 0, 1/2), located at the R-point in the BZ of Immm. The full irreps are 2D, and the generated basis vectors, along with their corresponding coefficients for the content of the primitive cell of the paramagnetic space group Immm.1, are displayed on the right side of the figure. In this case, the result corresponds to the MSG Cmma.1′a (in UNI notation, BNS: Camma) for the irrep associated with the order parameter direction (a, −a). An atom in a general position in Immm.1′ is consequently split into two independent positions in Cmma.1′a. The SYMM operators and Sk(s) values are referenced to the basis of the paramagnetic group.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 81| Part 3| June 2025| Pages 302-317
https://doi.org/10.1107/S2052520625003944
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