data_KHgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgAu2
_chemical_formula_sum   'K1 Hg1 Au2'
_cell_volume   98.93
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.84  0.84  0.84  1.0
  Au  Au0  1  0.51  0.51  0.51  1.0
  Au  Au1  1  0.67  0.67  0.67  1.0

data_KHgAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KHgAu2
_chemical_formula_sum   'K3 Hg3 Au6'
_cell_volume   296.78
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.16  1.0
  Au  Au2  3  0.0  0.0  0.33  1.0
  Au  Au3  3  0.0  0.0  0.49  1.0

K Hg Au Au
K Hg Au Au 0 1 - - - 1 3 o o o 2 3 o o o 
KAu2Hg crystallizes in the trigonal R3m space group. K(1) is bonded in a 4-coordinate geometry to three equivalent Au(1), three equivalent Au(2), and one Hg(1) atom. All K(1)-Au(1) bond lengths are 3.72 Å. All K(1)-Au(2) bond lengths are 3.00 Å. The K(1)-Hg(1) bond length is 2.09 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one Au(2), and three equivalent Hg(1) atoms. The Au(1)-Au(2) bond length is 2.09 Å. All Au(1)-Hg(1) bond lengths are 3.00 Å. In the second Au site, Au(2) is bonded to three equivalent K(1), one Au(1), and one Hg(1) atom to form distorted corner-sharing AuK3HgAu trigonal bipyramids. The Au(2)-Hg(1) bond length is 2.09 Å. Hg(1) is bonded in a distorted linear geometry to one K(1), one Au(2), and three equivalent Au(1) atoms.