[Wien] TiNi3 struct

[Chudinov D.V.]

Dear Georg,

Thank you very much for your replay. 

>I checked TiNi3 in the ICSD and you should note that the coordinates of the 
>fourth atom -1/6 -1/3 1/4 should be entered as 5/6 2/3 1/4
>looking at your struct file you have done it wrong

I would like to repeat that from Reference book which I used, the positions 
for fourth Ni atom are the folowing 
+/ - (x,2x,1/4;     -2x,-x,1/4;      x,-x,1/4), x about 1/6. 

So, I entered for fourth atom only the position (1/6, 1/3, 1/4)
You can't claim that it's incorrect. The next five positions StructGen 
generated automatically. 

I would like to emphasize the sign before brackets (+ and -).
So,  we should have three atoms with z=1/4 and three with z=1-1/4=3/4.
We can not have the position -1/6 -1/3 1/4.

I would be very appriciated for the additional advice.

Sincerely yours,
Dmitry

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Magister of Physics
Russia, Tomsk
Institute of Strength Physics and Materials Science, SB RAS
Laboratory of nonequilibrium states theory
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