data_[Ba8Sn4Bi4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [4.4953]
_cell_length_b [18.3427]
_cell_length_c [12.6147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SnBiS5]
_chemical_formula_sum '[Ba8 Sn4 Bi4 S20]'
_cell_volume [1040.1690]
_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  0.1146  0.6856  1
  Ba  Ba1  4  0.0000  0.1285  0.3132  1
  Sn  Sn2  4  0.0000  0.4450  0.4504  1
  Bi  Bi3  4  0.0000  0.2157  0.0255  1
  S  S4  4  0.0000  0.0408  0.0373  1
  S  S5  4  0.0000  0.2873  0.6638  1
  S  S6  4  0.0000  0.3171  0.3708  1
  S  S7  4  0.0000  0.3571  0.0022  1
  S  S8  4  0.0000  0.4969  0.7752  1
]