Add the _atom_site_fract.symmform
and _atom_site_aniso.symmform
data items
#473
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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:
_atom_site_fract.symmform
was renamed to_atom_site.fract_symmform
(changed the placement of the dot). The category of this item was also changed fromATOM_SITE_FRACT
toATOM_SITE
._atom_site_aniso.symmform
was changed to use the term "anisotropic displacement parameters" instead of "anisotropic thermal ellipsoid"._type.source
._type.purpose
. (I assume here that they are intended to be machine-parsable).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] COMCIFS/magnetic_dic#59