# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70760676
_cell_length_b   7.24121451
_cell_length_c   2.96826455
_cell_angle_alpha   78.17760968
_cell_angle_beta   90.00253256
_cell_angle_gamma   91.91848805
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti3 O6'
_cell_volume   98.98024446
_cell_formula_units_Z   3
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  0.52047436  0.31550364  0.33829186  1.0
  Ti  Ti1  1  0.48025965  0.68304013  0.65535979  1.0
  Ti  Ti2  1  0.00038881  0.99929681  0.99662813  1.0
  O  O3  1  0.81530006  0.12717282  0.43197433  1.0
  O  O4  1  0.70300728  0.45048527  0.77059285  1.0
  O  O5  1  0.69183699  0.80482843  0.09350279  1.0
  O  O6  1  0.30895342  0.19375678  0.89876376  1.0
  O  O7  1  0.29772875  0.54812193  0.22207366  1.0
  O  O8  1  0.18543769  0.87146120  0.55996184  1.0