data_HgBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2
_chemical_formula_sum   'Hg4 Bi8'
_cell_volume   386.98
_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
  Hg  Hg8  1  0.0  0.0  0.0  1.0
  Hg  Hg9  1  0.64  0.64  0.0  1.0
  Hg  Hg10  1  0.64  0.0  0.64  1.0
  Hg  Hg11  1  0.0  0.64  0.64  1.0
  Bi  Bi0  1  0.75  0.75  0.75  1.0
  Bi  Bi1  1  0.54  0.54  0.54  1.0
  Bi  Bi2  1  0.39  0.89  0.54  1.0
  Bi  Bi3  1  0.89  0.39  0.75  1.0
  Bi  Bi4  1  0.54  0.39  0.89  1.0
  Bi  Bi5  1  0.75  0.89  0.39  1.0
  Bi  Bi6  1  0.89  0.54  0.39  1.0
  Bi  Bi7  1  0.39  0.75  0.89  1.0

data_HgBi2
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.31
_cell_length_b   10.31
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   HgBi2
_chemical_formula_sum   'Hg12 Bi24'
_cell_volume   1160.94
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.21  0.43  0.43  1.0
  Hg  Hg1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  9  0.05  0.45  0.35  1.0
  Bi  Bi3  9  0.12  0.74  0.28  1.0
  Bi  Bi4  3  0.0  0.0  0.54  1.0
  Bi  Bi5  3  0.0  0.0  0.75  1.0

Hg Hg Hg Hg Bi Bi Bi Bi Bi Bi Bi Bi
Hg Hg Hg Hg Bi Bi Bi Bi Bi Bi Bi Bi 0 4 - - - 0 9 - - o 0 1 - - o 0 7 - o - 0 2 - o - 0 11 o - - 0 3 o - - 1 8 o o - 1 11 o o - 1 4 o o - 2 6 o - o 2 9 o - o 2 4 o - o 3 10 - o o 3 7 - o o 3 4 - o o 4 5 o o o 5 11 o o o 5 6 o o o 5 8 o o o 5 7 o o o 5 10 o o o 5 9 o o o 
HgBi2 crystallizes in the trigonal R3 space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a trigonal pyramidal geometry to one Bi(1) and three equivalent Bi(4) atoms. The Hg(1)-Bi(1) bond length is 3.17 Å. All Hg(1)-Bi(4) bond lengths are 3.48 Å. In the second Hg site, Hg(2) is bonded in a 3-coordinate geometry to one Bi(1), one Bi(3), and one Bi(4) atom. The Hg(2)-Bi(1) bond length is 2.13 Å. The Hg(2)-Bi(3) bond length is 2.13 Å. The Hg(2)-Bi(4) bond length is 2.13 Å. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 3-coordinate geometry to one Hg(1), three equivalent Hg(2), and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 2.66 Å. In the second Bi site, Bi(2) is bonded in a 7-coordinate geometry to one Bi(1), three equivalent Bi(3), and three equivalent Bi(4) atoms. All Bi(2)-Bi(3) bond lengths are 2.81 Å. All Bi(2)-Bi(4) bond lengths are 3.20 Å. In the third Bi site, Bi(3) is bonded in a distorted single-bond geometry to one Hg(2) and one Bi(2) atom. In the fourth Bi site, Bi(4) is bonded in a 1-coordinate geometry to one Hg(1), one Hg(2), and one Bi(2) atom.