data_[Ti6Bi2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Bi  2.0200  1.6000  1.0350
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.4189]
_cell_length_b [3.2568]
_cell_length_c [7.2338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ti3BiN]
_chemical_formula_sum '[Ti6 Bi2 N2]'
_cell_volume [174.7820]
_cell_formula_units_Z [2]
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  4  0.0346  0.0000  0.7419  1
  Ti  Ti1  2  0.2500  0.5000  0.0415  1
  Bi  Bi2  2  0.2500  0.5000  0.4555  1
  N  N3  2  0.2500  0.0000  0.8855  1
]