data_[Ba8Al4Tl4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0109]
_cell_length_b [19.4420]
_cell_length_c [12.4533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2AlTlS5]
_chemical_formula_sum '[Ba8 Al4 Tl4 S20]'
_cell_volume [971.1025]
_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  0.1144  0.6820  1.0
  Ba  Ba1  4  0.0000  0.1159  0.2979  1.0
  Al  Al2  4  0.0000  0.4387  0.4458  1.0
  Tl  Tl3  4  0.0000  0.2248  0.0232  1.0
  S  S4  4  0.0000  0.0416  0.0406  1.0
  S  S5  4  0.0000  0.2836  0.6694  1.0
  S  S6  4  0.0000  0.3259  0.3874  1.0
  S  S7  4  0.0000  0.3547  0.9905  1.0
  S  S8  4  0.0000  0.4927  0.2872  1.0
]