[Wien] Problem to generate the original structure file

[Michael Fischer]

Hi,

I suspect that this is a problem of origin choice: There are two possible settings for space group 227 (see www.cryst.ehu.es -> WYCKPOS -> ITA-settings). 
For WIEN2k, you always need to use origin choice 2 (inversion centre at the origin). However, you use the structure setting in origin choice 1. Therefore, you need to add +3/8, +3/8, +3/8 to the fractional coordinates of all atoms. With that, you get the correct multiplicity and reasonable NN-distances, as far as I can see from a quick try.

Good luck, greetings 
Michael
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