data_Hg3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   10.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Bi
_chemical_formula_sum   'Hg3 Bi1'
_cell_volume   110.71
_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  Hg1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.75  0.01  0.94  1.0
  Hg  Hg3  1  0.75  0.01  0.48  1.0
  Bi  Bi0  1  0.0  0.0  0.21  1.0

data_Hg3Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.5
_cell_length_b   6.06
_cell_length_c   10.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg3Bi
_chemical_formula_sum   'Hg6 Bi2'
_cell_volume   221.42
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.25  0.5  0.48  1.0
  Hg  Hg2  2  0.25  0.5  0.94  1.0
  Bi  Bi3  2  0.0  0.0  0.21  1.0

Hg Hg Hg Bi
Hg Hg Hg Bi 0 1 - o - 0 3 o o o 2 3 o o o 2 3 + o o 2 2 + + o 2 2 o + o 2 2 + o o 
Hg3Bi is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hg3Bi cluster. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 2-coordinate geometry to one Hg(2) and one Bi(1) atom. The Hg(1)-Hg(2) bond length is 1.08 Å. The Hg(1)-Bi(1) bond length is 2.22 Å. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one Hg(1) atom. In the third Hg site, Hg(3) is bonded in a single-bond geometry to one Bi(1) atom. The Hg(3)-Bi(1) bond length is 2.97 Å. Bi(1) is bonded in a 2-coordinate geometry to one Hg(1) and one Hg(3) atom.