Corrected the definition of a* in _atom_site.B_iso_or_equiv and similar#7
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I approve this PR, but it would still be good if someone more experienced could confirm that the change is scientifically sound.
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I have reviewed Nespolo, J. Appl. Cryst. (2024) p1733 and am happy that the change is wording is correct. The essential point is that the reciprocals of the direct space cell axes are not the reciprocal lattice unit cell axes if the direct space cell is non-primitive. |
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These are the changes to
templ_attr.cifintroduced in COMCIFS/cif_core#557.