# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46950206
_cell_length_b   5.46950535
_cell_length_c   5.46950526
_cell_angle_alpha   114.49126058
_cell_angle_beta   107.01845595
_cell_angle_gamma   107.02372477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti4 O8'
_cell_volume   125.22506014
_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  0.49999808  0.74999291  0.74999550  1.0
  Ti  Ti1  1  0.50000282  0.25000408  0.25000151  1.0
  Ti  Ti2  1  -0.00000006  0.00000086  0.50000086  1.0
  Ti  Ti3  1  -0.00000051  0.50000177  0.00000207  1.0
  O  O4  1  0.30432081  0.30462506  0.50030278  1.0
  O  O5  1  0.19524221  0.24958125  0.94566112  1.0
  O  O6  1  0.30432074  0.80401809  -0.00030275  1.0
  O  O7  1  0.80391957  0.24958075  0.55433925  1.0
  O  O8  1  0.19608004  0.75041822  0.44565963  1.0
  O  O9  1  0.80475760  0.75041750  0.05433839  1.0
  O  O10  1  0.69567961  0.19598305  0.00030389  1.0
  O  O11  1  0.69567909  0.69537545  0.49969776  1.0