COMCIFS / cif_core

The IUCr CIF core dictionary
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Add the `_atom_site_fract.symmform` and `_atom_site_aniso.symmform` data items #473

Closed vaitkus closed 4 months ago

vaitkus commented 5 months ago

This PR adds the _atom_site_fract.symmform and _atom_site_aniso.symmform data items (see discussion in [1]).

The definitions of these items were almost verbatim copied from the document attached in [1] with the following changes:

Before merging this, please also note that @jamesrhester raised some reasonable concerns in [1] (e.g., the same information might be better conveyed using a CIF2/DDLm list). However, since the _atom_site_fract.symmform is already used by some pieces of software and already appears in the wild, I suggest that we retain the semantics of these two data items and introduce additional list items (now or later) if so desired. How does that sound?

[1] https://github.com/COMCIFS/magnetic_dic/issues/59

vaitkus commented 4 months ago

Thank you for the review.

The issue that deals with the list form of these items is #484, the same will probably have to be done in the magnetic CIF dictionary as well.