data_[Ba12Tl12Cd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [8.3623]
_cell_length_b [16.0306]
_cell_length_c [9.3419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [BaTlCd]
_chemical_formula_sum '[Ba12 Tl12 Cd12]'
_cell_volume [1252.3067]
_cell_formula_units_Z [12]
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
[
  Ba  Ba0  4  0.2500  0.0166  0.1350  1.0
  Ba  Ba1  4  0.2500  0.2056  0.5348  1.0
  Ba  Ba2  4  0.2500  0.6767  0.0642  1.0
  Tl  Tl3  8  0.0430  0.6679  0.7439  1.0
  Tl  Tl4  4  0.2500  0.0179  0.7496  1.0
  Cd  Cd5  8  0.0343  0.6394  0.3936  1.0
  Cd  Cd6  4  0.0000  0.0000  0.4616  1.0
]