data_[Ba8Hg4Bi4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  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 [4.1841]
_cell_length_b [18.7605]
_cell_length_c [12.7439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HgBiS5]
_chemical_formula_sum '[Ba8 Hg4 Bi4 S20]'
_cell_volume [1000.3277]
_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  0.1124  0.6903  1.0
  Ba  Ba1  4  0.0000  0.1275  0.3081  1.0
  Hg  Hg2  4  0.0000  0.4631  0.4552  1.0
  Bi  Bi3  4  0.0000  0.2155  0.0120  1.0
  S  S4  4  0.0000  0.0587  0.0624  1.0
  S  S5  4  0.0000  0.2814  0.6606  1.0
  S  S6  4  0.0000  0.2983  0.3615  1.0
  S  S7  4  0.0000  0.3571  0.0020  1.0
  S  S8  4  0.0000  0.4977  0.7718  1.0
]