data_[Ti20C4O4]
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/c]
_cell_length_a [9.3335]
_cell_length_b [5.9065]
_cell_length_c [8.3115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti5CO]
_chemical_formula_sum '[Ti20 C4 O4]'
_cell_volume [396.6585]
_cell_formula_units_Z [4]
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  8  0.0820  0.3072  0.4475  1
  Ti  Ti1  8  0.2452  0.0773  0.1845  1
  Ti  Ti2  4  0.0000  0.1018  0.7500  1
  C  C3  4  0.0000  0.0000  0.0000  1
  O  O4  4  0.0000  0.4401  0.7500  1
]