[Wien] space group help

[Mamta Chauhan]

Respected Dr. Ghosh

In my structure file I gave following parameters:

Title: TaN
Space group: 189_ P-62m
Lattice parameters: a=5.196, b=5.196, c=2.911
Angles: 90,90,120
Inequivalent Atoms:2

Atom 1: Ta , Z=73, RMT=1.95
Pos1: x= 0.0, y=0.0, z =0.0
Pos2: x=.333333, y=.666667, z=0.5

Atom 2: N, Z=7, RMT=1.73
Pos1: x=.3982, y=0.0, z-0.0

and save the structure.



But after  saving the structure, the position of atoms changed to

Atom 1: Ta

Pos1: x=0.0, y=0.0, z=0.0

Atom2: N

Pos1: x=0.3982, y=0.0, z=0.0
Pos2: x=0.6072, y=0.6092, z=0.0
Pos3: x=0.0, y=0.3982, z=0.0



Please suggest me what is wrong with my structure file. How many atoms
should I take.

With thanks and regards,
mamta
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