data_[Ti16C6N8]
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 [8.5542]
_cell_length_b [8.5640]
_cell_length_c [6.0464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8C3N4]
_chemical_formula_sum '[Ti16 C6 N8]'
_cell_volume [313.7153]
_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  0.0000  0.2427  0.0000  1.0
  Ti  Ti1  4  0.0000  0.2519  0.5000  1.0
  Ti  Ti2  4  0.2418  0.0000  0.4855  1.0
  Ti  Ti3  4  0.2428  0.0000  0.0008  1.0
  C  C4  4  0.2500  0.2500  0.5000  1.0
  C  C5  2  0.0000  0.5000  0.5000  1.0
  N  N6  4  0.2500  0.2500  0.0000  1.0
  N  N7  2  0.0000  0.0000  0.0000  1.0
  N  N8  2  0.0000  0.0000  0.5000  1.0
]