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Strict requirement for _symmetry_equiv_pos_as_xyz column in CIF inputs #191

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eahenle opened this issue Apr 15, 2023 · 1 comment · Fixed by #192
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Strict requirement for _symmetry_equiv_pos_as_xyz column in CIF inputs #191

eahenle opened this issue Apr 15, 2023 · 1 comment · Fixed by #192

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@eahenle
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eahenle commented Apr 15, 2023

If a CIF input is not P1-symmetric and lacks a _symmetry_equiv_pos_as_xyz column, the reader fails.

Example:
UiO-68_UVAHIK.zip
@eahenle
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eahenle commented Apr 15, 2023

_space_group_symop_operation_xyz appears to be synonymous

@eahenle eahenle mentioned this issue Apr 17, 2023
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allow alternate symmetry column name SimonEnsemble/Xtals.jl
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@eahenle