# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14911908
_cell_length_b   5.45912219
_cell_length_c   9.19420330
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti8 O16'
_cell_volume   258.44602278
_cell_formula_units_Z   8
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  0.13791051  0.40258238  0.62896949  1.0
  Ti  Ti1  1  0.63791051  0.59741762  0.87103051  1.0
  Ti  Ti2  1  0.36208949  0.90258238  0.37103051  1.0
  Ti  Ti3  1  0.86208949  0.09741762  0.12896949  1.0
  Ti  Ti4  1  0.86208949  0.59741762  0.37103051  1.0
  Ti  Ti5  1  0.36208949  0.40258238  0.12896949  1.0
  Ti  Ti6  1  0.63791051  0.09741762  0.62896949  1.0
  Ti  Ti7  1  0.13791051  0.90258238  0.87103051  1.0
  O  O8  1  0.46471012  0.38999398  0.73029004  1.0
  O  O9  1  0.96471012  0.61000602  0.76970996  1.0
  O  O10  1  0.03528988  0.88999398  0.26970996  1.0
  O  O11  1  0.53528988  0.11000602  0.23029004  1.0
  O  O12  1  0.53528988  0.61000602  0.26970996  1.0
  O  O13  1  0.03528988  0.38999398  0.23029004  1.0
  O  O14  1  0.96471012  0.11000602  0.73029004  1.0
  O  O15  1  0.46471012  0.88999398  0.76970996  1.0
  O  O16  1  0.81663133  0.85118859  0.98952053  1.0
  O  O17  1  0.31663133  0.14881141  0.51047947  1.0
  O  O18  1  0.68336867  0.35118859  0.01047947  1.0
  O  O19  1  0.18336867  0.64881141  0.48952053  1.0
  O  O20  1  0.18336867  0.14881141  0.01047947  1.0
  O  O21  1  0.68336867  0.85118859  0.48952053  1.0
  O  O22  1  0.31663133  0.64881141  0.98952053  1.0
  O  O23  1  0.81663133  0.35118859  0.51047947  1.0