data_[Ti18C4O8]
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 [P-3c1]
_cell_length_a [5.2414]
_cell_length_b [5.2414]
_cell_length_c [14.5484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Ti9(CO2)2]
_chemical_formula_sum '[Ti18 C4 O8]'
_cell_volume [346.1257]
_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  12  0.0053  0.3377  0.5843  1
  Ti  Ti1  6  0.0000  0.3236  0.2500  1
  C  C2  4  0.0000  0.0000  0.1601  1
  O  O3  4  0.3333  0.6667  0.4939  1
  O  O4  4  0.3333  0.6667  0.6712  1
]