[Wien] TiNi3 struct

[Chudinov D.V.]

Dear Prof. Blaha,

Thank you for your help.
I found a mistake in Metals Reference Book from which I take the coordinates. 
They differ from ICSD data.

Dmitry

> 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