data_[Ba8Tl4In4S20]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1264]
_cell_length_b [19.1820]
_cell_length_c [12.6956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TlInS5]
_chemical_formula_sum '[Ba8 Tl4 In4 S20]'
_cell_volume [1004.8857]
_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  0.1129  0.6810  1.0
  Ba  Ba1  4  0.0000  0.1223  0.2987  1.0
  Tl  Tl2  4  0.0000  0.2289  0.0206  1.0
  In  In3  4  0.0000  0.4398  0.4510  1.0
  S  S4  4  0.0000  0.0430  0.0594  1.0
  S  S5  4  0.0000  0.2828  0.6618  1.0
  S  S6  4  0.0000  0.3150  0.3812  1.0
  S  S7  4  0.0000  0.3609  0.9919  1.0
  S  S8  4  0.0000  0.4971  0.2784  1.0
]