# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28032000
_cell_length_b   5.82926359
_cell_length_c   18.06209358
_cell_angle_alpha   89.53085781
_cell_angle_beta   89.86035204
_cell_angle_gamma   89.75203344
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiO
_chemical_formula_sum   'Ti21 O21'
_cell_volume   450.64871986
_cell_formula_units_Z   21
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  0.96816300  0.26176400  0.75559600  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti3  1  0.53087800  0.49698600  0.66733800  1.0
  Ti  Ti4  1  0.52684200  0.98912300  0.66877800  1.0
  Ti  Ti5  1  0.03183700  0.73823600  0.24440400  1.0
  Ti  Ti6  1  0.05204800  0.24866500  0.40822900  1.0
  Ti  Ti7  1  0.05880700  0.75243700  0.41317900  1.0
  Ti  Ti8  1  0.94119300  0.24756300  0.58682100  1.0
  Ti  Ti9  1  0.94795200  0.75133500  0.59177100  1.0
  Ti  Ti10  1  0.50000000  0.50000000  0.00000000  1.0
  Ti  Ti11  1  0.47309300  0.98479300  0.16103200  1.0
  Ti  Ti12  1  0.47292500  0.49863300  0.17007000  1.0
  Ti  Ti13  1  0.47315800  0.01087700  0.33122200  1.0
  Ti  Ti14  1  0.46912200  0.50301400  0.33266200  1.0
  Ti  Ti15  1  0.00480700  0.75415700  0.91919200  1.0
  Ti  Ti16  1  0.00733800  0.25280800  0.92404900  1.0
  Ti  Ti17  1  0.99266200  0.74719200  0.07595100  1.0
  Ti  Ti18  1  0.99519300  0.24584300  0.08080800  1.0
  Ti  Ti19  1  0.52707500  0.50136700  0.82993000  1.0
  Ti  Ti20  1  0.52690700  0.01520700  0.83896800  1.0
  O  O21  1  0.44381100  0.74770700  0.58562200  1.0
  O  O22  1  0.43124300  0.24573200  0.58359500  1.0
  O  O23  1  0.47277600  0.24130700  0.74915800  1.0
  O  O24  1  0.97547400  0.50703400  0.33045800  1.0
  O  O25  1  0.98021500  0.99493600  0.32728300  1.0
  O  O26  1  0.00000000  0.00000000  0.50000000  1.0
  O  O27  1  0.00000000  0.50000000  0.50000000  1.0
  O  O28  1  0.01978500  0.00506400  0.67271700  1.0
  O  O29  1  0.02452600  0.49296600  0.66954200  1.0
  O  O30  1  0.49172900  0.25087600  0.08431800  1.0
  O  O31  1  0.49287900  0.74390100  0.07852000  1.0
  O  O32  1  0.52722400  0.75869300  0.25084200  1.0
  O  O33  1  0.56875700  0.75426800  0.41640500  1.0
  O  O34  1  0.55618900  0.25229300  0.41437800  1.0
  O  O35  1  0.02487300  0.00998100  0.83769100  1.0
  O  O36  1  0.02373000  0.50553500  0.83719600  1.0
  O  O37  1  0.00000000  0.00000000  0.00000000  1.0
  O  O38  1  0.97627000  0.49446500  0.16280400  1.0
  O  O39  1  0.97512700  0.99001900  0.16230900  1.0
  O  O40  1  0.50712100  0.25609900  0.92148000  1.0
  O  O41  1  0.50827100  0.74912400  0.91568200  1.0