data_[Ba20Tl8]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6451]
_cell_length_b [8.4220]
_cell_length_c [8.5867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5Tl2]
_chemical_formula_sum '[Ba20 Tl8]'
_cell_volume [1414.4847]
_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  0.0886  0.1297  0.9437  1.0
  Ba  Ba1  8  0.2229  0.4467  0.2964  1.0
  Ba  Ba2  4  0.0000  0.4535  0.2500  1.0
  Tl  Tl3  8  0.1099  0.2719  0.5514  1.0
]