data_[Ba12Tl6Cd2]
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 [P2_1/c]
_cell_length_a [8.7839]
_cell_length_b [9.5620]
_cell_length_c [13.8058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Tl3Cd]
_chemical_formula_sum '[Ba12 Tl6 Cd2]'
_cell_volume [980.4580]
_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
[
  Ba  Ba0  4  0.0666  0.0714  0.2627  1
  Ba  Ba1  4  0.2292  0.6796  0.0734  1
  Ba  Ba2  4  0.4059  0.1651  0.0668  1
  Tl  Tl3  4  0.3108  0.1279  0.7538  1
  Tl  Tl4  2  0.5000  0.0000  0.5000  1
  Cd  Cd5  2  0.0000  0.0000  0.0000  1
]