# generated using pymatgen
data_CaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13164800
_cell_length_b   5.91148700
_cell_length_c   11.37182600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2O4
_chemical_formula_sum   'Ca4 Ti8 O16'
_cell_volume   344.97196584
_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
  Ca  Ca0  1  0.84044400  0.00000000  0.50000000  1.0
  Ca  Ca1  1  0.15955600  0.50000000  0.00000000  1.0
  Ca  Ca2  1  0.53911900  0.00000000  0.00000000  1.0
  Ca  Ca3  1  0.46088100  0.50000000  0.50000000  1.0
  Ti  Ti4  1  0.52698200  0.50000000  0.23948200  1.0
  Ti  Ti5  1  0.52698200  0.50000000  0.76051800  1.0
  Ti  Ti6  1  0.47301800  0.00000000  0.26051800  1.0
  Ti  Ti7  1  0.47301800  0.00000000  0.73948200  1.0
  Ti  Ti8  1  0.00000000  0.25000000  0.25000000  1.0
  Ti  Ti9  1  0.00000000  0.75000000  0.75000000  1.0
  Ti  Ti10  1  0.00000000  0.75000000  0.25000000  1.0
  Ti  Ti11  1  0.00000000  0.25000000  0.75000000  1.0
  O  O12  1  0.84526500  0.50000000  0.14214700  1.0
  O  O13  1  0.84526500  0.50000000  0.85785300  1.0
  O  O14  1  0.15473500  0.00000000  0.35785300  1.0
  O  O15  1  0.15473500  0.00000000  0.64214700  1.0
  O  O16  1  0.17427800  0.50000000  0.34024600  1.0
  O  O17  1  0.17427800  0.50000000  0.65975400  1.0
  O  O18  1  0.82572200  0.00000000  0.15975400  1.0
  O  O19  1  0.82572200  0.00000000  0.84024600  1.0
  O  O20  1  0.66090400  0.25309900  0.35642200  1.0
  O  O21  1  0.66090400  0.74690100  0.64357800  1.0
  O  O22  1  0.33909600  0.75309900  0.14357800  1.0
  O  O23  1  0.33909600  0.24690100  0.85642200  1.0
  O  O24  1  0.33909600  0.24690100  0.14357800  1.0
  O  O25  1  0.33909600  0.75309900  0.85642200  1.0
  O  O26  1  0.66090400  0.74690100  0.35642200  1.0
  O  O27  1  0.66090400  0.25309900  0.64357800  1.0