data_[Hg4Sb8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [11.7302]
_cell_length_b [14.9574]
_cell_length_c [5.7694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HgSb2S3]
_chemical_formula_sum '[Hg4 Sb8 S12]'
_cell_volume [1012.2508]
_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  0.0000  0.0570  0.0226  1.0
  Sb  Sb1  8  0.1674  0.3089  0.5132  1.0
  S  S2  8  0.2081  0.3191  0.9446  1.0
  S  S3  4  0.0000  0.2098  0.5198  1.0
]