data_[Ba8Tl20In12]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.3058]
_cell_length_b [14.6588]
_cell_length_c [7.4188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2Tl5In3]
_chemical_formula_sum '[Ba8 Tl20 In12]'
_cell_volume [1338.2622]
_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  8  0.2444  0.3735  0.5000  1.0
  Tl  Tl1  8  0.0000  0.2444  0.2500  1.0
  Tl  Tl2  8  0.1395  0.1171  0.5000  1.0
  Tl  Tl3  4  0.0000  0.5000  0.2500  1.0
  In  In4  8  0.1257  0.3723  0.0000  1.0
  In  In5  4  0.0000  0.0000  0.2500  1.0
]