data_[Ti16Fe12Mo8N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  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 [8.7661]
_cell_length_b [5.0269]
_cell_length_c [12.8139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4Fe3Mo2N3]
_chemical_formula_sum '[Ti16 Fe12 Mo8 N12]'
_cell_volume [549.8860]
_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  0.1125  0.0889  0.5915  1
  Ti  Ti1  8  0.2221  0.0828  0.9083  1
  Fe  Fe2  8  0.2377  0.1776  0.2493  1
  Fe  Fe3  4  0.0000  0.1060  0.7500  1
  Mo  Mo4  8  0.0354  0.4188  0.3643  1
  N  N5  8  0.0791  0.2636  0.0002  1
  N  N6  4  0.2500  0.2500  0.5000  1
]