data_[Tl8Sn4Bi4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9234]
_cell_length_b [19.1668]
_cell_length_c [13.1425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2SnBiS5]
_chemical_formula_sum '[Tl8 Sn4 Bi4 S20]'
_cell_volume [988.3147]
_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
[
  Tl  Tl0  4  0.0000  0.1217  0.6756  1.0
  Tl  Tl1  4  0.0000  0.1384  0.3286  1.0
  Sn  Sn2  4  0.0000  0.4533  0.4235  1.0
  Bi  Bi3  4  0.0000  0.2060  0.0345  1.0
  S  S4  4  0.0000  0.0318  0.0386  1.0
  S  S5  4  0.0000  0.2868  0.6802  1.0
  S  S6  4  0.0000  0.3317  0.3735  1.0
  S  S7  4  0.0000  0.3390  0.9917  1.0
  S  S8  4  0.0000  0.4750  0.7777  1.0
]