data_Hg4AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg4AuBr
_chemical_formula_sum   'Hg4 Au1 Br1'
_cell_volume   154.95
_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  Hg2  1  0.33  0.33  0.2  1.0
  Hg  Hg3  1  0.33  0.2  0.33  1.0
  Hg  Hg4  1  0.2  0.33  0.33  1.0
  Hg  Hg5  1  0.2  0.2  0.2  1.0
  Au  Au0  1  0.39  0.39  0.39  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Hg4AuBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   14.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hg4AuBr
_chemical_formula_sum   'Hg12 Au3 Br3'
_cell_volume   464.85
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  0.08  0.04  0.72  1.0
  Hg  Hg1  3  0.0  0.0  0.8  1.0
  Au  Au2  3  0.0  0.0  0.61  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Hg Hg Hg Hg Au Br
Hg Hg Hg Hg Au Br 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 5 + o o 0 5 o + o 0 5 o o + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + o o 1 5 o + o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + o 2 5 + o o 2 5 o o + 3 5 o + o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 + o o 4 5 o + o 4 5 o o + 
AuHg4Br is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three AuHg4Br clusters. Au(1) is bonded in a 3-coordinate geometry to three equivalent Hg(1) atoms. All Au(1)-Hg(1) bond lengths are 1.69 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 2-coordinate geometry to one Au(1), one Hg(2), and two equivalent Hg(1) atoms. The Hg(1)-Hg(2) bond length is 1.31 Å. Both Hg(1)-Hg(1) bond lengths are 0.76 Å. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to three equivalent Hg(1) and one Br(1) atom. The Hg(2)-Br(1) bond length is 2.96 Å. Br(1) is bonded in a single-bond geometry to one Hg(2) atom.