data_[Ti16Nb8Fe12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8708]
_cell_length_b [5.1017]
_cell_length_c [12.8680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4Nb2(FeN)3]
_chemical_formula_sum '[Ti16 Nb8 Fe12 N12]'
_cell_volume [566.7905]
_cell_formula_units_Z [4]
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  8  0.1120  0.0885  0.5909  1
  Ti  Ti1  8  0.2230  0.0838  0.9088  1
  Nb  Nb2  8  0.0413  0.4153  0.3714  1
  Fe  Fe3  8  0.2408  0.1738  0.2501  1
  Fe  Fe4  4  0.0000  0.1024  0.7500  1
  N  N5  8  0.0809  0.2575  1.0000  1
  N  N6  4  0.2500  0.2500  0.5000  1
]