data_[Ti8C6O2]
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 [Cmmm]
_cell_length_a [6.1432]
_cell_length_b [8.6469]
_cell_length_c [3.0498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti4C3O]
_chemical_formula_sum '[Ti8 C6 O2]'
_cell_volume [162.0051]
_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  0.2529  0.0000  1
  Ti  Ti1  4  0.2378  0.5000  0.5000  1
  C  C2  4  0.2500  0.2500  0.5000  1
  C  C3  2  0.0000  0.5000  0.0000  1
  O  O4  2  0.0000  0.0000  0.0000  1
]