data_[Ba8Ga4Bi4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  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 [4.1133]
_cell_length_b [18.3133]
_cell_length_c [13.2108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2GaBiS5]
_chemical_formula_sum '[Ba8 Ga4 Bi4 S20]'
_cell_volume [995.1416]
_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  0.1156  0.6854  1.0
  Ba  Ba1  4  0.0000  0.1284  0.3306  1.0
  Ga  Ga2  4  0.0000  0.4462  0.4227  1.0
  Bi  Bi3  4  0.0000  0.2033  0.0333  1.0
  S  S4  4  0.0000  0.0308  0.0143  1.0
  S  S5  4  0.0000  0.2915  0.6760  1.0
  S  S6  4  0.0000  0.3226  0.3789  1.0
  S  S7  4  0.0000  0.3461  0.0103  1.0
  S  S8  4  0.0000  0.4956  0.7724  1.0
]