Wyckoff Positions

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Unit cell representation of a 2D crystal with p4m symmetry and three occupied Wyckoff positions. The shaded areas highlight the asymmetric unit and the site-symmetries of the atoms, indicating the region of the unit cell the each atom is constrained to lie in by specifying tis anonymized Wyckoff position. Reproduced from fig. 1 in "Wyckoff Set Regression for Materials Discovery" by Rhys Goodall, inspired by PyXtal docs.