data_[Ti16C4O4]
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 [I4_1md]
_cell_length_a [7.0480]
_cell_length_b [7.0480]
_cell_length_c [6.1176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [Ti4CO]
_chemical_formula_sum '[Ti16 C4 O4]'
_cell_volume [303.8873]
_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  0.0000  0.2961  0.7520  1
  Ti  Ti1  8  0.0000  0.2971  0.2482  1
  C  C2  4  0.0000  0.0000  0.2541  1
  O  O3  4  0.0000  0.0000  0.7456  1
]