data_[Ti8C4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2653]
_cell_length_b [3.0550]
_cell_length_c [5.2414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4C2N]
_chemical_formula_sum '[Ti8 C4 N2]'
_cell_volume [159.7106]
_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  0.1300  0.0000  0.4491  1
  Ti  Ti1  4  0.1307  0.5000  0.9766  1
  C  C2  4  0.2353  0.5000  0.7331  1
  N  N3  2  0.0000  0.0000  0.0000  1
]