data_Ti3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3O
_chemical_formula_sum   'Ti6 O2'
_cell_volume   111.79
_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  0.28  0.98  0.68  1.0
  Ti  Ti1  1  0.15  0.46  0.23  1.0
  Ti  Ti2  1  0.44  0.0  0.68  1.0
  Ti  Ti3  1  0.72  0.98  0.23  1.0
  Ti  Ti4  1  0.85  0.46  0.68  1.0
  Ti  Ti5  1  0.69  0.0  0.23  1.0
  O  O6  1  0.0  0.0  0.46  1.0
  O  O7  1  0.0  0.0  0.0  1.0

data_Ti3O
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.91
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3O
_chemical_formula_sum   'Ti6 O2'
_cell_volume   111.79
_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  0.23  0.15  0.46  1.0
  Ti  Ti1  1  0.23  0.69  0.0  1.0
  Ti  Ti2  1  0.23  0.72  0.98  1.0
  Ti  Ti3  1  0.68  0.28  0.98  1.0
  Ti  Ti4  1  0.68  0.44  0.0  1.0
  Ti  Ti5  1  0.68  0.85  0.46  1.0
  O  O6  1  0.0  0.0  0.0  1.0
  O  O7  1  0.46  0.0  0.0  1.0

Ti Ti Ti Ti Ti Ti O O
Ti Ti Ti Ti Ti Ti O O 0 2 o + o 0 4 o + o 0 4 - o o 0 6 o + o 0 7 o + + 1 5 - o o 1 5 o + o 1 3 - - o 1 3 o o o 1 4 - o o 1 7 o o o 1 6 o o o 2 4 o o o 2 4 - - o 3 5 o + o 3 6 + + o 3 7 + + o 4 6 + + o 4 7 + + + 5 6 + o o 5 7 + o o 6 7 o o o 