data_[Ti4Mo4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1211]
_cell_length_b [3.1362]
_cell_length_c [6.4936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiMoN3]
_chemical_formula_sum '[Ti4 Mo4 N12]'
_cell_volume [221.6521]
_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  0.1460  0.0000  0.8291  1
  Mo  Mo1  4  0.1504  0.5000  0.3137  1
  N  N2  4  0.0221  0.0000  0.1180  1
  N  N3  4  0.1516  0.0000  0.5325  1
  N  N4  4  0.1684  0.5000  0.0158  1
]