[Wien] space group help

[Ghosh SUDDHASATTWA]

The cif file is attached 

 

data_4296667588_1_2

_chemical_formula_sum 'N Ta'

_symmetry_cell_setting hexagonal

_symmetry_space_group_name_H-M 'P-62m'

_symmetry_Int_Tables_number 189

_cell_length_a 5.196

_cell_length_b 5.196

_cell_length_c 2.911

_cell_angle_alpha 90

_cell_angle_beta 90

_cell_angle_gamma 120

_cell_volume 68.1

_cell_formula_units_Z 3

loop_

_atom_site_label

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_type_symbol

_atom_site_occupancy

Ta1 0 0 0 Ta 1.0

Ta2 0.33333334 0.6666667 0.5 Ta 1.0

N 0.3928 0 0 N 1.0

 

 

Suddhasattwa Ghosh 

 

 

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Mamta Chauhan
Sent: Monday, November 11, 2013 11:45 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] space group help

 

Dear Users

I want to do calculations for the unit cell of two atom  for Space group
P-62m (No. 189). But I am not aware of the atomic positions for this space
group. 

The material of my calculation is TaN with two atoms Ta and N.

If anyone know the positions. Then please help me.

With thanks and regards,

mamta

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