data_[Ca2Ta2Ti2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.8941]
_cell_length_b [4.8941]
_cell_length_c [9.5670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [CaTaTiO6]
_chemical_formula_sum '[Ca2 Ta2 Ti2 O12]'
_cell_volume [229.1483]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.9973  1
  Ta  Ta1  2  0.0000  0.0000  0.3366  1
  Ti  Ti2  2  0.0000  0.0000  0.6613  1
  O  O3  4  0.1756  0.8244  0.5020  1
  O  O4  4  0.2152  0.7848  0.8037  1
  O  O5  4  0.2179  0.7821  0.1967  1
]