data_[Ti4O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8546]
_cell_length_b [4.9144]
_cell_length_c [5.0928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti4 O8]'
_cell_volume [119.6132]
_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  4  0.2769  0.0564  0.2157  1.0
  O  O1  4  0.0629  0.1774  0.8525  1.0
  O  O2  4  0.4477  0.7415  0.9618  1.0
]