data_[Ti8Ni12Mo16N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0482]
_cell_length_b [5.2598]
_cell_length_c [12.8649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2Ni3Mo4N3]
_chemical_formula_sum '[Ti8 Ni12 Mo16 N12]'
_cell_volume [595.3840]
_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  0.0509  0.4146  0.8945  1
  Ni  Ni1  8  0.2123  0.3694  0.2484  1
  Ni  Ni2  4  0.0000  0.0059  0.2500  1
  Mo  Mo3  8  0.1118  0.0735  0.0850  1
  Mo  Mo4  8  0.2174  0.0876  0.4149  1
  N  N5  8  0.0732  0.2801  0.5000  1
  N  N6  4  0.2500  0.2500  0.0000  1
]