data_Hg5Au6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5Au6
_chemical_formula_sum   'Hg10 Au12'
_cell_volume   468.04
_cell_formula_units_Z   2
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  Hg12  1  0.22  0.0  0.6  1.0
  Hg  Hg13  1  0.11  0.65  0.81  1.0
  Hg  Hg14  1  0.51  0.59  0.81  1.0
  Hg  Hg15  1  0.89  0.65  0.6  1.0
  Hg  Hg16  1  0.49  0.59  0.6  1.0
  Hg  Hg17  1  0.99  0.0  0.81  1.0
  Hg  Hg18  1  0.0  0.16  0.0  1.0
  Hg  Hg19  1  0.6  0.08  0.21  1.0
  Hg  Hg20  1  0.6  0.08  0.0  1.0
  Hg  Hg21  1  0.0  0.16  0.21  1.0
  Au  Au0  1  0.72  0.0  0.15  1.0
  Au  Au1  1  0.86  0.49  0.36  1.0
  Au  Au2  1  0.26  0.75  0.36  1.0
  Au  Au3  1  0.14  0.49  0.15  1.0
  Au  Au4  1  0.74  0.75  0.15  1.0
  Au  Au5  1  0.72  0.0  0.05  1.0
  Au  Au6  1  0.74  0.75  0.05  1.0
  Au  Au7  1  0.49  0.0  0.36  1.0
  Au  Au8  1  0.14  0.49  0.05  1.0
  Au  Au9  1  0.26  0.75  0.26  1.0
  Au  Au10  1  0.49  0.0  0.26  1.0
  Au  Au11  1  0.86  0.49  0.26  1.0

data_Hg5Au6
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5Au6
_chemical_formula_sum   'Hg10 Au12'
_cell_volume   468.04
_cell_formula_units_Z   2
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  0.16  -0.0  1.0
  Hg  Hg1  1  -0.0  0.16  0.21  1.0
  Hg  Hg2  1  0.11  0.65  0.81  1.0
  Hg  Hg3  1  0.22  0.0  0.6  1.0
  Hg  Hg4  1  0.49  0.59  0.6  1.0
  Hg  Hg5  1  0.51  0.59  0.81  1.0
  Hg  Hg6  1  0.6  0.08  -0.0  1.0
  Hg  Hg7  1  0.6  0.08  0.21  1.0
  Hg  Hg8  1  0.89  0.65  0.6  1.0
  Hg  Hg9  1  0.99  0.0  0.81  1.0
  Au  Au10  1  0.14  0.49  0.05  1.0
  Au  Au11  1  0.14  0.49  0.15  1.0
  Au  Au12  1  0.26  0.75  0.26  1.0
  Au  Au13  1  0.26  0.75  0.36  1.0
  Au  Au14  1  0.49  0.0  0.26  1.0
  Au  Au15  1  0.49  0.0  0.36  1.0
  Au  Au16  1  0.72  0.0  0.05  1.0
  Au  Au17  1  0.72  0.0  0.15  1.0
  Au  Au18  1  0.74  0.75  0.05  1.0
  Au  Au19  1  0.74  0.75  0.15  1.0
  Au  Au20  1  0.86  0.49  0.26  1.0
  Au  Au21  1  0.86  0.49  0.36  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Au Au Au Au Au Au Au Au Au Au Au Au
Au6Hg5 crystallizes in the triclinic P1 space group. There are twelve inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted trigonal non-coplanar geometry to one Au(6), one Hg(10), and one Hg(8) atom. The Au(1)-Au(6) bond length is 1.05 Å. The Au(1)-Hg(10) bond length is 1.84 Å. The Au(1)-Hg(8) bond length is 1.35 Å. In the second Au site, Au(2) is bonded in a 2-coordinate geometry to one Au(12) and one Hg(4) atom. The Au(2)-Au(12) bond length is 1.05 Å. The Au(2)-Hg(4) bond length is 2.76 Å. In the third Au site, Au(3) is bonded in a 1-coordinate geometry to one Au(10) and one Hg(1) atom. The Au(3)-Au(10) bond length is 1.05 Å. The Au(3)-Hg(1) bond length is 3.21 Å. In the fourth Au site, Au(4) is bonded in a 4-coordinate geometry to one Au(10), one Au(12), one Au(9), and one Hg(10) atom. The Au(4)-Au(10) bond length is 1.97 Å. The Au(4)-Au(12) bond length is 2.30 Å. The Au(4)-Au(9) bond length is 1.05 Å. The Au(4)-Hg(10) bond length is 2.13 Å. In the fifth Au site, Au(5) is bonded in a 1-coordinate geometry to one Au(7) atom. The Au(5)-Au(7) bond length is 1.05 Å. In the sixth Au site, Au(6) is bonded in a distorted trigonal non-coplanar geometry to one Au(1), one Hg(6), one Hg(7), and one Hg(9) atom. The Au(6)-Hg(6) bond length is 3.20 Å. The Au(6)-Hg(7) bond length is 1.84 Å. The Au(6)-Hg(9) bond length is 1.35 Å. In the seventh Au site, Au(7) is bonded in a 1-coordinate geometry to one Au(5), one Hg(3), and one Hg(6) atom. The Au(7)-Hg(3) bond length is 2.96 Å. The Au(7)-Hg(6) bond length is 3.11 Å. In the eighth Au site, Au(8) is bonded in a 1-coordinate geometry to one Au(11) and one Hg(1) atom. The Au(8)-Au(11) bond length is 1.05 Å. The Au(8)-Hg(1) bond length is 3.20 Å. In the ninth Au site, Au(9) is bonded in a 3-coordinate geometry to one Au(4), one Hg(2), and one Hg(7) atom. The Au(9)-Hg(2) bond length is 2.86 Å. The Au(9)-Hg(7) bond length is 2.13 Å. In the tenth Au site, Au(10) is bonded in a 1-coordinate geometry to one Au(3) and one Au(4) atom. In the eleventh Au site, Au(11) is bonded in a distorted single-bond geometry to one Au(8) and one Hg(8) atom. The Au(11)-Hg(8) bond length is 0.92 Å. In the twelfth Au site, Au(12) is bonded in a 1-coordinate geometry to one Au(2) and one Au(4) atom. There are ten inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted trigonal bipyramidal geometry to one Au(3), one Au(8), one Hg(2), one Hg(4), and one Hg(6) atom. The Hg(1)-Hg(2) bond length is 3.09 Å. The Hg(1)-Hg(4) bond length is 2.43 Å. The Hg(1)-Hg(6) bond length is 2.69 Å. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one Au(9), one Hg(1), and one Hg(6) atom. The Hg(2)-Hg(6) bond length is 3.03 Å. In the third Hg site, Hg(3) is bonded in a distorted bent 150 degrees geometry to one Au(7), one Hg(5), and one Hg(6) atom. The Hg(3)-Hg(5) bond length is 2.14 Å. The Hg(3)-Hg(6) bond length is 3.26 Å. In the fourth Hg site, Hg(4) is bonded in a 1-coordinate geometry to one Au(2), one Hg(1), one Hg(5), and one Hg(6) atom. The Hg(4)-Hg(5) bond length is 2.67 Å. The Hg(4)-Hg(6) bond length is 3.10 Å. In the fifth Hg site, Hg(5) is bonded in an L-shaped geometry to one Hg(3) and one Hg(4) atom. In the sixth Hg site, Hg(6) is bonded in a 7-coordinate geometry to one Au(6), one Au(7), one Hg(1), one Hg(2), one Hg(3), one Hg(4), and one Hg(7) atom. The Hg(6)-Hg(7) bond length is 2.29 Å. In the seventh Hg site, Hg(7) is bonded in a 2-coordinate geometry to one Au(6), one Au(9), and one Hg(6) atom. In the eighth Hg site, Hg(8) is bonded in a bent 120 degrees geometry to one Au(1) and one Au(11) atom. In the ninth Hg site, Hg(9) is bonded in a single-bond geometry to one Au(6) atom. In the tenth Hg site, Hg(10) is bonded in a 2-coordinate geometry to one Au(1) and one Au(4) atom.