[Cod-bugs] Invalid CIFs for LiNbO3

David Palmer david at crystalmaker.com
Tue Jul 18 17:43:33 EEST 2017

Dear Sir/Madam,

The following CIF entries for LiNbO3 are invalid:-

2101176 - 2101185

These files violate the CIF standard by failing to include any general-equivalent positions - as is required in the CIF file specification. Instead, the files simply give a vague spacegroup symbol (NOTE: there is no agreed syntax for plain-text spacegroup symbols, so authors should NEVER rely on a plain-text spacegroup string in a CIF file.)

For reference, the missing general equivalent positions would be as given in the following output from CrystalMaker X (*):-


I hope this helps.

Best wishes,

David Palmer

(*) CrystalMaker X is a user-funded project to develop the world’s best software for crystal and molecular structures. We receive no government funding, salaries, research grants or external sponsorship: all our software is funded by our users. Pure, transparent, honest. The only viable option for long-term development and support.

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