[Wien] problem with TiSi2 structure

[Vicki Keast]

Dear All,

We have been trying to perform calculations on TiSi2 which has space 
group 70 Fddd (a=8.26, b=4.8, c=8.55) and atoms at the 8a and 16e 
Wyckoff positions (Ti at 1/8,1/8,1/8 and Si at 0.46, 1/8, 1/8). We have 
also tried the other choice of origin. However, when we try to generate 
this structure, it doesn't look right and Wien seems to add too many 
additional atoms. I have attached a .cif file, which looks correct when 
first viewed in XCrysDen, but if this structure is then saved using 
Wien, it is no longer correct.

Any thoughts on what could be incorrect with this structure would be 
greatly appreciated.

Thanks and regards,
Vicki


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Dr. Vicki J. Keast
School of Mathematical and Physical Sciences
The University of Newcastle
Callaghan NSW 2308
Australia
Ph: + 61 2 4921 6653
Fax: + 61 2 4921 6907
email: vicki.keast at newcastle.edu.au
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The University of Newcastle CRICOS Provider Number: 00109J
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