data_[Ba8Ge4Bi4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  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 [4.3846]
_cell_length_b [17.9586]
_cell_length_c [12.8435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2GeBiS5]
_chemical_formula_sum '[Ba8 Ge4 Bi4 S20]'
_cell_volume [1011.3097]
_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  0.1155  0.6879  1.0
  Ba  Ba1  4  0.0000  0.1277  0.3315  1.0
  Ge  Ge2  4  0.0000  0.4509  0.4328  1.0
  Bi  Bi3  4  0.0000  0.2030  0.0340  1.0
  S  S4  4  0.0000  0.0295  0.0024  1.0
  S  S5  4  0.0000  0.2934  0.6741  1.0
  S  S6  4  0.0000  0.3245  0.3789  1.0
  S  S7  4  0.0000  0.3474  0.0108  1.0
  S  S8  4  0.0000  0.4960  0.7715  1.0
]