https://github.com/COMCIFS/cif_core/blob/main/cif_core.dic#L21698
https://github.com/COMCIFS/cif_core/blob/main/cif_core.dic#L22723
In the definitions of _atom_site.B_iso_or_equiv and _atom_site.U_iso_or_equiv, a* is defined as "the reciprocal of the direct-space cell length".
I believe it should be defined as "the length of the reciprocal-space cell vector".
See §1.3 of Trueblood et al., where the notation is defined.
https://github.com/COMCIFS/cif_core/blob/main/cif_core.dic#L21698
https://github.com/COMCIFS/cif_core/blob/main/cif_core.dic#L22723
In the definitions of
_atom_site.B_iso_or_equivand_atom_site.U_iso_or_equiv,a*is defined as "the reciprocal of the direct-space cell length".I believe it should be defined as "the length of the reciprocal-space cell vector".
See §1.3 of Trueblood et al., where the notation is defined.