data_[Ti8C4O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3358]
_cell_length_b [3.0286]
_cell_length_c [5.2622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4C2O]
_chemical_formula_sum '[Ti8 C4 O2]'
_cell_volume [160.6690]
_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  0.1310  0.0000  0.8104  1.0
  Ti  Ti1  4  0.1356  0.5000  0.2952  1.0
  C  C2  4  0.2383  0.5000  0.7393  1.0
  O  O3  2  0.0000  0.0000  0.0000  1.0
]