Re: Issue with AtomS reporting CIF file created in Diamond

Dear All, I am experiencing a problem with AtomS reporting a CIF file generated in Diamond. Please find the CIF file attached. Diamond correctly displays the coordination of each gallium atom in this structure (space group Pna2₁): - Ga1 has tetrahedral coordination, - Ga2 has octahedral coordination, - Ga3 has pentahedral coordination, - Ga4 has tetrahedral coordination. However, when I load the CIF file into AtomS, only Ga4 shows the correct coordination. The other three Ga atoms are all reported with coordination 6 instead of 4, 6, and 5, respectively. Could you please advise on how to resolve this issue? Thank you in advance for your help. Best regards, Iraida PS: A similar problem occurs if the *.cif file is generated by the Vesta program.
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I. D.
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matt.newville@gmail.com