Zunyite [Al₁₃(OH,F)₁₈Si₅O₂₀Cl (S0₈)]

Unit cell

Lattice constants

a = 13.870 Å, b = 13.870 Å, c = 13.870 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

2668.3 ų

Atoms in the conventional cell

228 (Al 52, Si 20, Cl 4, O 80, F 72)

Formula units Z

4

Pearson symbol

cF228 — cubic, face-centred lattice, 228 atoms per conventional cell

Symmetry operations

96 per cell

Crystallographic sites

The multiplicity and the Wyckoff letter say how many copies of the site the group makes in one cell and on which kind of symmetry element the site sits; the 228 atoms drawn above are these sites multiplied by all 96 operations. Press Wyckoff under Colour to see the sites, and tick a symmetry element on the left to see which atoms lie on it.

How to read the label

A13BC18D20E5_cF228_216_ah_c_gh_2eh_be-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol cF228, then the space-group number 216, then the Wyckoff letters occupied by each element in turn (Al: 4a; Si: 4b; Cl: 4c; O: 16e; O: 16e; Si: 16e; F: 24g; Al: 48h; F: 48h; O: 48h). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Note: S0₈, Zunyite.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A13BC18D20E5_cF228_216_ah_c_gh_2eh_be-001 (M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017); D. Hicks et al., ibid. 161, S1 (2019) and 199, 110450 (2021); S. Eckert et al., ibid. 240, 112988 (2024)). Symmetry elements, Wyckoff assignment and the diagram are computed on this page from the group operations.