data_[Ba4Tl8Cd12]
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 [C2/m]
_cell_length_a [18.9441]
_cell_length_b [5.1208]
_cell_length_c [7.7225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTl2Cd3]
_chemical_formula_sum '[Ba4 Tl8 Cd12]'
_cell_volume [707.2653]
_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
[
  Ba  Ba0  4  0.1181  0.0000  0.1709  1.0
  Tl  Tl1  4  0.0179  0.5000  0.7937  1.0
  Tl  Tl2  4  0.2387  0.0000  0.6646  1.0
  Cd  Cd3  4  0.0718  0.0000  0.6567  1.0
  Cd  Cd4  4  0.1331  0.5000  0.5216  1.0
  Cd  Cd5  4  0.2004  0.5000  0.9214  1.0
]