# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54534955
_cell_length_b   4.90919686
_cell_length_c   5.51961944
_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   'Ti4 O8'
_cell_volume   123.16487505
_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  0.50000000  0.75000000  0.32700907  1.0
  Ti  Ti1  1  -0.00000000  0.25000000  0.17299093  1.0
  Ti  Ti2  1  0.50000000  0.25000000  0.67299093  1.0
  Ti  Ti3  1  -0.00000000  0.75000000  0.82700907  1.0
  O  O4  1  0.72854938  0.08135092  0.38172464  1.0
  O  O5  1  0.22854938  0.91864908  0.11827536  1.0
  O  O6  1  0.77145062  0.58135092  0.11827536  1.0
  O  O7  1  0.27145062  0.41864908  0.38172464  1.0
  O  O8  1  0.72854938  0.58135092  0.61827536  1.0
  O  O9  1  0.22854938  0.41864908  0.88172464  1.0
  O  O10  1  0.77145062  0.08135092  0.88172464  1.0
  O  O11  1  0.27145062  0.91864908  0.61827536  1.0