data_[Ti8O16]
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 [C2/m]
_cell_length_a [12.3072]
_cell_length_b [3.7669]
_cell_length_c [6.6162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9451]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti8 O16]'
_cell_volume [293.4126]
_cell_formula_units_Z [8]
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  0.0999  0.0000  0.7104  1.0
  Ti  Ti1  4  0.1953  0.0000  0.2838  1.0
  O  O2  4  0.0584  0.0000  0.3700  1.0
  O  O3  4  0.1328  0.0000  0.0047  1.0
  O  O4  4  0.1381  0.5000  0.7066  1.0
  O  O5  4  0.2365  0.5000  0.3475  1.0
]