data_[Ti12Ir4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ir  2.2000  1.3500  0.7650
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6621]
_cell_length_b [3.0150]
_cell_length_c [7.7646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3IrN]
_chemical_formula_sum '[Ti12 Ir4 N4]'
_cell_volume [296.2714]
_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  4  0.0500  0.0000  0.3248  1
  Ti  Ti1  4  0.1750  0.0000  0.5899  1
  Ti  Ti2  4  0.1891  0.5000  0.1260  1
  Ir  Ir3  4  0.1027  0.0000  0.9041  1
  N  N4  4  0.1595  0.5000  0.4012  1
]