# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78253951
_cell_length_b   3.78253984
_cell_length_c   5.50145140
_cell_angle_alpha   110.10714408
_cell_angle_beta   110.10713258
_cell_angle_gamma   89.99997885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti2 O4'
_cell_volume   68.78397225
_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  0.87500000  0.62500000  0.25000000  1
  Ti  Ti1  1  0.12500000  0.37500000  0.75000000  1
  O  O2  1  0.33215263  0.58215263  0.16430425  1
  O  O3  1  0.08215263  0.83215263  0.66430425  1
  O  O4  1  0.91784737  0.16784737  0.33569575  1
  O  O5  1  0.66784737  0.41784737  0.83569575  1
