data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   5.47
_cell_angle_alpha   109.89
_cell_angle_beta   109.89
_cell_angle_gamma   90.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti2 O4'
_cell_volume   70.26
_cell_formula_units_Z   2
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  0.05  0.02  0.2  1.0
  Ti  Ti1  1  0.73  0.98  0.6  1.0
  O  O2  1  0.38  0.66  0.2  1.0
  O  O3  1  0.4  0.34  0.6  1.0
  O  O4  1  0.08  0.66  0.99  1.0
  O  O5  1  0.7  0.34  0.8  1.0

data_TiO2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   5.47
_cell_angle_alpha   109.89
_cell_angle_beta   109.89
_cell_angle_gamma   90.01
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti2 O4'
_cell_volume   70.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.34  0.98  0.2  1.0
  O  O1  2  0.01  0.34  0.2  1.0
  O  O2  2  0.31  0.34  0.4  1.0

Ti Ti O O O O
Ti Ti O O O O 0 4 o - - 1 5 o + o 2 4 o o - 3 5 o o o 