data_[Ti3Fe3N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [5.7872]
_cell_length_b [5.7872]
_cell_length_c [2.9468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [TiFeN]
_chemical_formula_sum '[Ti3 Fe3 N3]'
_cell_volume [85.4718]
_cell_formula_units_Z [3]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ti  Ti0  3  0.0000  0.5911  0.5000  1
  Fe  Fe1  3  0.0000  0.2520  0.0000  1
  N  N2  2  0.3333  0.6667  0.0000  1
  N  N3  1  0.0000  0.0000  0.5000  1
]