data_Hg3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   4.22
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   118.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3S
_chemical_formula_sum   'Hg3 S1'
_cell_volume   107.44
_cell_formula_units_Z   1
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  1  0.73  0.11  0.75  1.0
  Hg  Hg1  1  0.69  0.0  0.0  1.0
  Hg  Hg2  1  0.04  0.11  0.98  1.0
  S  S3  1  0.0  0.0  0.0  1.0

data_Hg3S
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   5.38
_cell_length_c   5.4
_cell_angle_alpha   118.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3S
_chemical_formula_sum   'Hg3 S1'
_cell_volume   107.44
_cell_formula_units_Z   1
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  1  0.0  0.31  0.0  1.0
  Hg  Hg1  1  0.89  0.27  0.25  1.0
  Hg  Hg2  1  0.89  0.96  0.02  1.0
  S  S3  1  0.0  0.0  0.0  1.0

Hg Hg Hg S
Hg Hg Hg S 0 1 o o + 0 3 + o + 0 2 + o o 1 3 + o o 2 3 o o + 
Hg3S is Hg_xSn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hg3S cluster. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 3-coordinate geometry to one Hg(2), one Hg(3), and one S(1) atom. The Hg(1)-Hg(2) bond length is 1.53 Å. The Hg(1)-Hg(3) bond length is 1.53 Å. The Hg(1)-S(1) bond length is 1.49 Å. In the second Hg site, Hg(2) is bonded in a 2-coordinate geometry to one Hg(1) and one S(1) atom. The Hg(2)-S(1) bond length is 1.68 Å. In the third Hg site, Hg(3) is bonded in a single-bond geometry to one Hg(1) and one S(1) atom. The Hg(3)-S(1) bond length is 0.57 Å. S(1) is bonded in a single-bond geometry to one Hg(1), one Hg(2), and one Hg(3) atom.