data_[Ba4Hg4S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.2891]
_cell_length_b [14.6263]
_cell_length_c [7.4600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [BaHgS2]
_chemical_formula_sum '[Ba4 Hg4 S8]'
_cell_volume [467.9884]
_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  2  0.0000  0.1016  0.5034  1.0
  Ba  Ba1  2  0.0000  0.3904  0.1792  1.0
  Hg  Hg2  2  0.5000  0.1408  0.9999  1.0
  Hg  Hg3  2  0.5000  0.3525  0.6655  1.0
  S  S4  2  0.0000  0.2216  0.8918  1.0
  S  S5  2  0.5000  0.0158  0.2290  1.0
  S  S6  2  0.5000  0.2632  0.3991  1.0
  S  S7  2  0.5000  0.4687  0.8886  1.0
]