data_[Ba4Tl8Cd40]
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 [Fmmm]
_cell_length_a [6.5401]
_cell_length_b [14.1859]
_cell_length_c [14.8295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba(TlCd5)2]
_chemical_formula_sum '[Ba4 Tl8 Cd40]'
_cell_volume [1375.8376]
_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  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  8  0.2500  0.2500  0.0000  1.0
  Cd  Cd2  16  0.0000  0.1050  0.3888  1.0
  Cd  Cd3  16  0.0000  0.1728  0.1833  1.0
  Cd  Cd4  8  0.2500  0.0000  0.2500  1.0
]