data_[Si8Hg4Pb4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Hg  2.0000  1.5000  1.2450
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7558]
_cell_length_b [13.4708]
_cell_length_c [6.3732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Si2HgPbS6]
_chemical_formula_sum '[Si8 Hg4 Pb4 S24]'
_cell_volume [1045.4021]
_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
[
  Si  Si0  8  0.2064  0.4323  0.7089  1
  Hg  Hg1  4  0.0000  0.3113  0.2500  1
  Pb  Pb2  4  0.0000  0.0969  0.7500  1
  S  S3  8  0.1211  0.0784  0.2185  1
  S  S4  8  0.1379  0.2898  0.5944  1
  S  S5  8  0.1397  0.4473  0.9861  1
]