data_[Hg4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.1734]
_cell_length_b [9.6894]
_cell_length_c [13.1925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [HgS4]
_chemical_formula_sum '[Hg4 S16]'
_cell_volume [1556.0910]
_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
[
  Hg  Hg0  4  0.0942  0.1046  0.7500  1.0
  S  S1  8  0.3735  0.1301  0.6299  1.0
  S  S2  8  0.4756  0.6182  0.6689  1.0
]