data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti4 O8'
_cell_volume   150.21
_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  0.16  0.16  0.05  1.0
  Ti  Ti1  1  0.05  0.16  0.16  1.0
  Ti  Ti2  1  0.16  0.05  0.16  1.0
  Ti  Ti3  1  0.05  0.05  0.05  1.0
  O  O4  1  0.52  0.52  0.52  1.0
  O  O5  1  0.14  0.52  0.14  1.0
  O  O6  1  0.14  0.14  0.52  1.0
  O  O7  1  0.52  0.14  0.14  1.0
  O  O8  1  0.41  0.41  0.03  1.0
  O  O9  1  0.03  0.41  0.41  1.0
  O  O10  1  0.41  0.03  0.41  1.0
  O  O11  1  0.03  0.03  0.03  1.0

data_TiO2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   14.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti12 O24'
_cell_volume   450.64
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.07  0.04  0.87  1.0
  Ti  Ti1  3  0.0  0.0  0.95  1.0
  O  O2  9  0.08  0.54  0.4  1.0
  O  O3  9  0.21  0.42  0.38  1.0
  O  O4  3  0.0  0.0  0.48  1.0
  O  O5  3  0.0  0.0  0.97  1.0

Ti Ti Ti Ti O O O O O O O O
Ti Ti Ti Ti O O O O O O O O 0 2 o o o 0 1 o o o 0 4 o o - 1 2 o o o 1 4 - o o 2 4 o - o 3 11 o o o 4 8 o o + 4 7 o o + 4 7 o + o 4 6 o + o 4 6 + o o 4 5 o o + 4 5 + o o 4 9 + o o 4 10 o + o 5 9 o o o 5 8 o o o 6 9 o o o 6 10 o o o 7 10 o o o 7 8 o o o 