data_[Ti24H3C9N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0510]
_cell_length_b [6.0510]
_cell_length_c [14.8909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti8HC3N4]
_chemical_formula_sum '[Ti24 H3 C9 N12]'
_cell_volume [472.1716]
_cell_formula_units_Z [3]
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  18  0.0109  0.5055  0.2472  1.0
  Ti  Ti1  6  0.0000  0.0000  0.2518  1.0
  H  H2  3  0.0000  0.0000  0.0000  1.0
  C  C3  9  0.0000  0.5000  0.0000  1.0
  N  N4  9  0.0000  0.5000  0.5000  1.0
  N  N5  3  -0.0000  -0.0000  0.5000  1.0
]