data_[Ca4Ta2Ti2O12]
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 [P2_1/m]
_cell_length_a [5.4768]
_cell_length_b [7.8228]
_cell_length_c [5.6353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2TaTiO6]
_chemical_formula_sum '[Ca4 Ta2 Ti2 O12]'
_cell_volume [241.4426]
_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  0.0104  0.2500  0.0433  1.0
  Ca  Ca1  2  0.4882  0.2500  0.5608  1.0
  Ta  Ta2  2  0.0000  0.0000  0.5000  1.0
  Ti  Ti3  2  0.5000  0.0000  0.0000  1.0
  O  O4  4  0.2018  0.0459  0.7905  1.0
  O  O5  4  0.2940  0.0440  0.2956  1.0
  O  O6  2  0.0879  0.7500  0.5259  1.0
  O  O7  2  0.4165  0.7500  0.0234  1.0
]