data_[Ba8Tl12In20]
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 [12.4598]
_cell_length_b [14.4457]
_cell_length_c [7.3694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2Tl3In5]
_chemical_formula_sum '[Ba8 Tl12 In20]'
_cell_volume [1326.4326]
_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  0.2448  0.1247  0.0000  1.0
  Tl  Tl1  8  0.1398  0.3783  0.0000  1.0
  Tl  Tl2  4  0.0000  0.0000  0.2500  1.0
  In  In3  8  0.0000  0.2559  0.2500  1.0
  In  In4  8  0.1271  0.1324  0.5000  1.0
  In  In5  4  0.0000  0.5000  0.2500  1.0
]