[Wien] Importing .cif files in Wien2k

[E B Lombardi]

Dear Wien users and authors

When converting the attached .cif file of wurtzite ZnO (attached) using 
cif2struct, the .struct file contains 4 equivalent positions per atom, 
instead of the 2 equivalent sites per atom required for a wurtzite 
structure.

When the .cif file is imported using the w2web interface, the .struct 
file contains 6 equivalent positions per atom!

Attached are
1. zincite.cif (downloaded from American Mineralogist Crystal Structure 
Database; http://rruff.geo.arizona.edu/AMS/amcsd.php)
2. zincite-cif2struct.struct - created using cif2struct
3. zincite-structgen.struct - created from the .cif file using w2web
4. zincite.struct - correct struct file.

Thank you in advance
Regards
Enrico

-- 
Dr E B Lombardi
Physics Department
University of South Africa
P.O. Box 392
UNISA 0003
Pretoria
South Africa

Tel: +27 (0)12 429 8654 / 8027
Fax: +27 (0)12 429 3643
E-mail: lombaeb at science.unisa.ac.za

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