data_[Ba8Hg4Sb4S20]
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
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1862]
_cell_length_b [18.6733]
_cell_length_c [12.5966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HgSbS5]
_chemical_formula_sum '[Ba8 Hg4 Sb4 S20]'
_cell_volume [984.6771]
_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  0.1132  0.6946  1.0
  Ba  Ba1  4  0.0000  0.1263  0.3070  1.0
  Hg  Hg2  4  0.0000  0.4547  0.4512  1.0
  Sb  Sb3  4  0.0000  0.2178  0.0148  1.0
  S  S4  4  0.0000  0.0726  0.0564  1.0
  S  S5  4  0.0000  0.2805  0.6527  1.0
  S  S6  4  0.0000  0.2950  0.3746  1.0
  S  S7  4  0.0000  0.3544  0.0036  1.0
  S  S8  4  0.0000  0.4979  0.7691  1.0
]