# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56800000
_cell_length_b   7.56800000
_cell_length_c   27.00000000
_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   'Ti20 O40'
_cell_volume   1546.41484800
_cell_formula_units_Z   20
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  0.00000000  0.00000000  0.49258260  1
  Ti  Ti1  1  0.00000000  0.50000000  0.49258260  1
  Ti  Ti2  1  0.50000000  0.00000000  0.49258260  1
  Ti  Ti3  1  0.50000000  0.50000000  0.49258260  1
  Ti  Ti4  1  0.25000000  0.25000000  0.31639742  1
  Ti  Ti5  1  0.25000000  0.75000000  0.31639742  1
  Ti  Ti6  1  0.75000000  0.25000000  0.31639742  1
  Ti  Ti7  1  0.75000000  0.75000000  0.31639742  1
  Ti  Ti8  1  0.25000000  0.00000000  0.40449001  1
  Ti  Ti9  1  0.25000000  0.50000000  0.40449001  1
  Ti  Ti10  1  0.75000000  0.00000000  0.40449001  1
  Ti  Ti11  1  0.75000000  0.50000000  0.40449001  1
  O  O12  1  0.00000000  0.25000000  0.30156263  1
  O  O13  1  0.00000000  0.75000000  0.30156263  1
  O  O14  1  0.50000000  0.25000000  0.30156263  1
  O  O15  1  0.50000000  0.75000000  0.30156263  1
  O  O16  1  0.25000000  0.25000000  0.38965522  1
  O  O17  1  0.25000000  0.75000000  0.38965522  1
  O  O18  1  0.75000000  0.25000000  0.38965522  1
  O  O19  1  0.75000000  0.75000000  0.38965522  1
  O  O20  1  0.25000000  0.00000000  0.47774781  1
  O  O21  1  0.25000000  0.50000000  0.47774781  1
  O  O22  1  0.75000000  0.00000000  0.47774781  1
  O  O23  1  0.75000000  0.50000000  0.47774781  1
  O  O24  1  0.25000000  0.00000000  0.33123221  1
  O  O25  1  0.25000000  0.50000000  0.33123221  1
  O  O26  1  0.75000000  0.00000000  0.33123221  1
  O  O27  1  0.75000000  0.50000000  0.33123221  1
  O  O28  1  0.00000000  0.00000000  0.41932480  1
  O  O29  1  0.00000000  0.50000000  0.41932480  1
  O  O30  1  0.50000000  0.00000000  0.41932480  1
  O  O31  1  0.50000000  0.50000000  0.41932480  1
  Ti  Ti32  1  0.00000000  0.25000000  0.58067520  1
  Ti  Ti33  1  0.00000000  0.75000000  0.58067520  1
  Ti  Ti34  1  0.50000000  0.25000000  0.58067520  1
  Ti  Ti35  1  0.50000000  0.75000000  0.58067520  1
  Ti  Ti36  1  0.25000000  0.25000000  0.66876779  1
  Ti  Ti37  1  0.25000000  0.75000000  0.66876779  1
  Ti  Ti38  1  0.75000000  0.25000000  0.66876779  1
  Ti  Ti39  1  0.75000000  0.75000000  0.66876779  1
  O  O40  1  0.00000000  0.00000000  0.56584040  1
  O  O41  1  0.00000000  0.50000000  0.56584040  1
  O  O42  1  0.50000000  0.00000000  0.56584040  1
  O  O43  1  0.50000000  0.50000000  0.56584040  1
  O  O44  1  0.00000000  0.25000000  0.65393300  1
  O  O45  1  0.00000000  0.75000000  0.65393300  1
  O  O46  1  0.50000000  0.25000000  0.65393300  1
  O  O47  1  0.50000000  0.75000000  0.65393300  1
  O  O48  1  0.00000000  0.25000000  0.50741740  1
  O  O49  1  0.00000000  0.75000000  0.50741740  1
  O  O50  1  0.50000000  0.25000000  0.50741740  1
  O  O51  1  0.50000000  0.75000000  0.50741740  1
  O  O52  1  0.25000000  0.25000000  0.59550999  1
  O  O53  1  0.25000000  0.75000000  0.59550999  1
  O  O54  1  0.75000000  0.25000000  0.59550999  1
  O  O55  1  0.75000000  0.75000000  0.59550999  1
  O  O56  1  0.25000000  0.00000000  0.68360258  1
  O  O57  1  0.25000000  0.50000000  0.68360258  1
  O  O58  1  0.75000000  0.00000000  0.68360258  1
  O  O59  1  0.75000000  0.50000000  0.68360258  1
