data_[Ti8O12]
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 [Pnma]
_cell_length_a [7.8217]
_cell_length_b [2.8340]
_cell_length_c [8.1125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ti2O3]
_chemical_formula_sum '[Ti8 O12]'
_cell_volume [179.8300]
_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  0.0298  0.2500  0.3150  1
  Ti  Ti1  4  0.1965  0.2500  0.9824  1
  O  O2  4  0.0570  0.7500  0.1247  1
  O  O3  4  0.1206  0.2500  0.5529  1
  O  O4  4  0.2079  0.7500  0.8082  1
]