data_[Ti6O12]
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 [14.2668]
_cell_length_b [2.9817]
_cell_length_c [4.7824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti6 O12]'
_cell_volume [203.3679]
_cell_formula_units_Z [6]
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  0.1580  0.5000  0.5164  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  O  O2  4  0.0640  0.5000  0.8149  1.0
  O  O3  4  0.0975  0.0000  0.3066  1.0
  O  O4  4  0.2248  0.0000  0.6995  1.0
]