# generated using pymatgen
data_CaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38429998
_cell_length_b   6.38429998
_cell_length_c   20.70023384
_cell_angle_alpha   79.57173419
_cell_angle_beta   79.57173419
_cell_angle_gamma   57.58937039
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2O4
_chemical_formula_sum   'Ca8 Ti16 O32'
_cell_volume   696.93924643
_cell_formula_units_Z   8
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
  Ca  Ca0  1  0.66022200  0.66022200  0.02749600  1.0
  Ca  Ca1  1  0.12238400  0.12238400  0.12398500  1.0
  Ca  Ca2  1  0.91001800  0.91001800  0.28287900  1.0
  Ca  Ca3  1  0.37274300  0.37274300  0.37491000  1.0
  Ca  Ca4  1  0.62467200  0.62467200  0.62535300  1.0
  Ca  Ca5  1  0.49993500  0.49993500  0.49925600  1.0
  Ca  Ca6  1  0.87323700  0.87323700  0.87488900  1.0
  Ca  Ca7  1  0.74277300  0.74277300  0.75434000  1.0
  Ti  Ti8  1  0.62148200  0.12964700  0.12589700  1.0
  Ti  Ti9  1  0.25912300  0.25912300  0.24420300  1.0
  Ti  Ti10  1  0.12964700  0.62148200  0.12589700  1.0
  Ti  Ti11  1  0.15182300  0.15182300  0.53324000  1.0
  Ti  Ti12  1  0.87983200  0.37919700  0.37222000  1.0
  Ti  Ti13  1  0.60226300  0.60226300  0.21958000  1.0
  Ti  Ti14  1  0.39997600  0.39997600  0.78326600  1.0
  Ti  Ti15  1  0.37919700  0.87983200  0.37222000  1.0
  Ti  Ti16  1  0.11984200  0.62922400  0.62580400  1.0
  Ti  Ti17  1  0.85039900  0.85039900  0.46660500  1.0
  Ti  Ti18  1  0.62922400  0.11984200  0.62580400  1.0
  Ti  Ti19  1  0.89676300  0.34040600  0.88156500  1.0
  Ti  Ti20  1  0.34040600  0.89676300  0.88156500  1.0
  Ti  Ti21  1  0.09793000  0.09793000  0.71667100  1.0
  Ti  Ti22  1  0.00473500  0.00473500  0.99762600  1.0
  Ti  Ti23  1  0.35183600  0.35183600  0.97100900  1.0
  O  O24  1  0.26633700  0.80626200  0.06238400  1.0
  O  O25  1  0.92382800  0.92382800  0.17584000  1.0
  O  O26  1  0.80626200  0.26633700  0.06238400  1.0
  O  O27  1  0.83242900  0.83242900  0.06699500  1.0
  O  O28  1  0.44751100  0.44751100  0.19000900  1.0
  O  O29  1  0.51206300  0.06571000  0.31129400  1.0
  O  O30  1  0.44679400  0.94554300  0.18934000  1.0
  O  O31  1  0.17643800  0.17643800  0.43818300  1.0
  O  O32  1  0.06571000  0.51206300  0.31129400  1.0
  O  O33  1  0.32039900  0.32039900  0.06378000  1.0
  O  O34  1  0.08936400  0.08936400  0.31458700  1.0
  O  O35  1  0.94554300  0.44679400  0.18934000  1.0
  O  O36  1  0.81848400  0.28675000  0.56590900  1.0
  O  O37  1  0.70062300  0.70062300  0.43012500  1.0
  O  O38  1  0.72105300  0.18194600  0.43072800  1.0
  O  O39  1  0.42644400  0.42644400  0.68798900  1.0
  O  O40  1  0.28675000  0.81848400  0.56590900  1.0
  O  O41  1  0.57199500  0.57199500  0.31312400  1.0
  O  O42  1  0.30360900  0.30360900  0.56490300  1.0
  O  O43  1  0.18194600  0.72105300  0.43072800  1.0
  O  O44  1  0.94438000  0.94438000  0.68529800  1.0
  O  O45  1  0.07256700  0.53040100  0.81768400  1.0
  O  O46  1  0.96409000  0.43198200  0.68435800  1.0
  O  O47  1  0.67167100  0.67167100  0.91956800  1.0
  O  O48  1  0.53040100  0.07256700  0.81768400  1.0
  O  O49  1  0.82392900  0.82392900  0.56241800  1.0
  O  O50  1  0.54459800  0.54459800  0.81605400  1.0
  O  O51  1  0.43198200  0.96409000  0.68435800  1.0
  O  O52  1  0.19384700  0.19384700  0.94495200  1.0
  O  O53  1  0.19053500  0.69527800  0.94163700  1.0
  O  O54  1  0.07262500  0.07262500  0.81322800  1.0
  O  O55  1  0.69527800  0.19053500  0.94163700  1.0