# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76693700
_cell_length_b   6.43536821
_cell_length_c   6.61621215
_cell_angle_alpha   106.18218565
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.01814086
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti4 O8'
_cell_volume   146.70632301
_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  0.19528700  0.39057300  0.28376200  1.0
  Ti  Ti1  1  0.90007100  0.80014300  0.28960200  1.0
  Ti  Ti2  1  0.80471300  0.60942700  0.71623800  1.0
  Ti  Ti3  1  0.09992900  0.19985700  0.71039800  1.0
  O  O4  1  0.94164800  0.88329600  0.63002100  1.0
  O  O5  1  0.36193200  0.72386300  0.29339700  1.0
  O  O6  1  0.86718900  0.73437800  0.99529100  1.0
  O  O7  1  0.05835200  0.11670400  0.36997900  1.0
  O  O8  1  0.26348900  0.52697800  0.65250000  1.0
  O  O9  1  0.13281100  0.26562200  0.00470900  1.0
  O  O10  1  0.73651100  0.47302200  0.34750000  1.0
  O  O11  1  0.63806800  0.27613700  0.70660300  1.0