Cif Writer Improvements

[bnmajor]

For the enhancement (future PR), we can

• get rid of the indent here:

• include the _atom_site_U_iso or _atom_site_U_aniso key in the loop. This will write the mean-squared atom displacement or the Debye-Waller factor.

Originally posted by @saransh13 in #1946 (comment)

[bnmajor]

@saransh13 A couple of things:

• The spacing/indentation levels are what is built into PyCIFRW. We may be able to manipulate this after we create the CifBlock but it does not appear to have built-in override support
• I am using the test materials files as a source of ground truth. Are these correct? I do not see any instances of _atom_site_U_iso or _atom_site_U_aniso when I grep around.
• From these files I can identify additional keys that we are not writing out: _symmetry_space_group_name_H-M, _chemical_formula_structural, _chemical_formula_sum, _cell_volume, _cell_formula_units_Z, _symmetry_equiv_pos_site_id, _symmetry_equiv_pos_as_xyz, _atom_type_symbol, _atom_type_oxidation_number
  • These are just examples from the Al2SiO5 material file
  • Are there any other keys that stand out to you as required? Or, if it's easier, any that we don't need to worry about?