# generated using pymatgen
data_CaTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19669758
_cell_length_b   5.19669758
_cell_length_c   4.98635800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2O6
_chemical_formula_sum   'Ca1 Ti2 O6'
_cell_volume   116.61891565
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.50000000  1.0
  Ti  Ti2  1  0.66666700  0.33333300  0.50000000  1.0
  O  O3  1  0.36253400  0.36253400  0.71126500  1.0
  O  O4  1  0.63746600  0.00000000  0.71126500  1.0
  O  O5  1  0.00000000  0.63746600  0.71126500  1.0
  O  O6  1  0.63746600  0.63746600  0.28873500  1.0
  O  O7  1  0.00000000  0.36253400  0.28873500  1.0
  O  O8  1  0.36253400  0.00000000  0.28873500  1.0