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dkriegner / xrayutilities

xrayutilities - a package with useful scripts for X-ray diffraction physicists
http://xrayutilities.sourceforge.io
GNU General Public License v2.0
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unique labels in CIF exporter #67

Closed dkriegner closed 5 years ago

dkriegner commented 5 years ago

The site labels "_atom_site_label" should be a unique identifier to allow for compatibility with for example FINDSYM

dkriegner commented 5 years ago

see https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_label.html

dkriegner commented 5 years ago

seems to work