# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58222268
_cell_length_b   5.58222279
_cell_length_c   6.08246788
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO2
_chemical_formula_sum   'Ti3 O6'
_cell_volume   164.14390280
_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  0.53306325  0.53306325  -0.00000000  1.0
  Ti  Ti1  1  0.00000000  0.46693675  0.66666700  1.0
  Ti  Ti2  1  0.46693675  0.00000000  0.33333300  1.0
  O  O3  1  0.41893428  0.27036746  0.21266940  1.0
  O  O4  1  0.14856682  0.72963254  0.45399760  1.0
  O  O5  1  0.85143318  0.58106572  0.87933640  1.0
  O  O6  1  0.27036746  0.41893428  0.78733060  1.0
  O  O7  1  0.72963254  0.14856682  0.54600240  1.0
  O  O8  1  0.58106572  0.85143318  0.12066360  1.0