Two-panel figure: (A) space group number vs symmetry tolerance for four structures, showing that corrupted and corrected Co3O4 are indistinguishable by symmetry sweep alone; (B) per-atom displacement from the symmetry-refined ideal, revealing 48/56 atoms displaced >0.5 Å in the corrupted structure.
When to trust a CIF and when to audit it
A practical decision framework built from four concrete cases where the space group label alone was misleading.
The symmetry sweep is flat. The structure is broken.
A two-panel figure showing why symmetry robustness alone cannot catch coordinate corruption: the Co3O4 spinel CIF reads as Fd-3m across the entire symprec range whether corrupted or not, but the reference-structure displacement reveals 48/56 atoms displaced >0.5 Å from their ideal positions.