data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   5.58
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti4 O8'
_cell_volume   126.78
_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  Ti8  1  0.0  0.75  0.71  1.0
  Ti  Ti9  1  0.3  0.61  0.24  1.0
  Ti  Ti10  1  0.0  0.82  0.24  1.0
  Ti  Ti11  1  0.3  0.96  0.71  1.0
  O  O0  1  0.25  0.92  0.54  1.0
  O  O1  1  0.05  0.45  0.07  1.0
  O  O2  1  0.55  0.45  0.4  1.0
  O  O3  1  0.34  0.92  0.88  1.0
  O  O4  1  0.34  0.66  0.4  1.0
  O  O5  1  0.55  0.13  0.88  1.0
  O  O6  1  0.05  0.13  0.54  1.0
  O  O7  1  0.25  0.66  0.07  1.0

data_TiO2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.95
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti4 O8'
_cell_volume   126.78
_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  1  0.0  0.76  0.18  1.0
  Ti  Ti1  1  0.0  0.29  0.25  1.0
  Ti  Ti2  1  0.7  0.29  0.04  1.0
  Ti  Ti3  1  0.7  0.76  0.39  1.0
  O  O4  1  0.45  0.12  0.87  1.0
  O  O5  1  0.45  0.6  0.55  1.0
  O  O6  1  0.66  0.12  0.08  1.0
  O  O7  1  0.66  0.6  0.34  1.0
  O  O8  1  0.75  0.46  0.08  1.0
  O  O9  1  0.75  0.93  0.34  1.0
  O  O10  1  0.95  0.46  0.87  1.0
  O  O11  1  0.95  0.93  0.55  1.0

Ti Ti Ti Ti O O O O O O O O