data_PbS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   8.06
_cell_length_c   8.06
_cell_angle_alpha   76.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbS
_chemical_formula_sum   'Pb4 S4'
_cell_volume   252.29
_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
  Pb  Pb0  1  1.0  0.75  0.68  1.0
  Pb  Pb1  1  1.0  0.25  0.68  1.0
  Pb  Pb2  1  0.0  0.0  0.82  1.0
  Pb  Pb3  1  1.0  0.0  0.35  1.0
  S  S4  1  0.0  0.21  0.62  1.0
  S  S5  1  0.0  0.79  0.62  1.0
  S  S6  1  1.0  0.0  0.09  1.0
  S  S7  1  0.0  0.0  0.4  1.0

data_PbS
_symmetry_space_group_name_H-M   Pm
_cell_length_a   8.06
_cell_length_b   4.0
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   103.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   PbS
_chemical_formula_sum   'Pb4 S4'
_cell_volume   252.29
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Pb  Pb0  1  0.0  0.5  0.18  1.0
  Pb  Pb1  1  0.0  0.5  0.65  1.0
  Pb  Pb2  1  0.25  0.5  0.32  1.0
  Pb  Pb3  1  0.75  0.5  0.32  1.0
  S  S4  1  0.0  0.5  0.6  1.0
  S  S5  1  0.0  0.5  0.91  1.0
  S  S6  1  0.21  0.5  0.38  1.0
  S  S7  1  0.79  0.5  0.38  1.0

Pb Pb Pb Pb S S S S
PbS is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one PbS cluster. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a single-bond geometry to one Pb(3) and one S(2) atom. The Pb(1)-Pb(3) bond length is 2.54 Å. The Pb(1)-S(2) bond length is 0.49 Å. In the second Pb site, Pb(2) is bonded in a single-bond geometry to one Pb(3) and one S(1) atom. The Pb(2)-Pb(3) bond length is 2.07 Å. The Pb(2)-S(1) bond length is 0.60 Å. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one Pb(1), one Pb(2), one S(1), one S(2), and one S(3) atom. The Pb(3)-S(1) bond length is 2.08 Å. The Pb(3)-S(2) bond length is 2.64 Å. The Pb(3)-S(3) bond length is 2.11 Å. In the fourth Pb site, Pb(4) is bonded in a single-bond geometry to one S(3) and one S(4) atom. The Pb(4)-S(3) bond length is 2.08 Å. The Pb(4)-S(4) bond length is 0.44 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one Pb(2) and one Pb(3) atom. In the second S site, S(2) is bonded in a single-bond geometry to one Pb(1) and one Pb(3) atom. In the third S site, S(3) is bonded in a linear geometry to one Pb(3) and one Pb(4) atom. In the fourth S site, S(4) is bonded in a single-bond geometry to one Pb(4) atom.