data_[Hg2Pb6S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pmn2_1]
_cell_length_a [8.6171]
_cell_length_b [9.1643]
_cell_length_c [6.0780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HgPb3S4]
_chemical_formula_sum '[Hg2 Pb6 S8]'
_cell_volume [479.9773]
_cell_formula_units_Z [2]
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  2  0.0000  0.8141  0.9633  1.0
  Pb  Pb1  4  0.2222  0.3447  0.9491  1.0
  Pb  Pb2  2  0.0000  0.1158  0.4448  1.0
  S  S3  4  0.2390  0.3277  0.4195  1.0
  S  S4  2  0.0000  0.0948  0.9182  1.0
  S  S5  2  0.0000  0.7861  0.4211  1.0
]