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Using _atom_site_disorder_* data names to describe compositionaldisorder?

  • To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group<coredmg@iucr.org>
  • Subject: Using _atom_site_disorder_* data names to describe compositionaldisorder?
  • From: James H via coreDMG <coredmg@iucr.org>
  • Date: Wed, 10 Nov 2021 11:57:36 +1100
  • Cc: James H <jamesrhester@gmail.com>
Dear Core DMG,

It has been noticed [1] that the _atom_site_disorder_* data names, which are designed to describe positional disorder of a group of bonded atoms, could also be used to describe compositional disorder, where one site is randomly occupied by one of two (or more) atom types. Vol G First edition describes two other methods for recording compositional disorder, and only talks of positional disorder of a group of atoms when discussing the _atom_site_disorder_* data names. It seems clear that these data names were designed with groups of atoms in mind, but nothing seems to explicitly exclude using them for compositional disorder.

The question for you all is, are there any objections or problems any of you can see with explicitly allowing compositional disorder to be described using _atom_site_disorder_* data names?


[1] https://github.com/COMCIFS/cif_core/issues/251
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