[Wien] TiNi3 struct

[Peter Blaha]

I checked the ICSD database: The 2nd Ni position is:

-1/6 -1/3 1/4  !!!   but you entered   (1/6, 1/3, 1/4)

You should enter   either exactly these data (structgen accepts neg.
coordinates and transforms them automatically) or
5/6 2/3 1/4  (adding 1 to x and y) or you can invert
everything (since there is inversion) and enter  1/6, 1/3, 3/4

But your positions are wrong.

> I'm fully agree with you. I entered the first position of the Ni atom from
> ICSD (1/6, 1/3, 1/4) and other appeared automatically.


> ATOM  -4: X=0.16666667 Y=0.33333333 Z=0.25000000
>           MULT= 6          ISPLIT= 8
>       -4: X=0.83333333 Y=0.66666667 Z=0.75000000
>       -4: X=0.83333333 Y=0.16666667 Z=0.75000000
>       -4: X=0.16666667 Y=0.83333333 Z=0.25000000
>       -4: X=0.33333333 Y=0.16666667 Z=0.75000000
>       -4: X=0.66666667 Y=0.83333333 Z=0.25000000


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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