data_Sn2HgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2HgAu
_chemical_formula_sum   'Sn2 Hg1 Au1'
_cell_volume   97.14
_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
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.82  0.82  0.82  1.0
  Hg  Hg1  1  0.47  0.47  0.47  1.0
  Au  Au0  1  0.65  0.65  0.65  1.0

data_Sn2HgAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn2HgAu
_chemical_formula_sum   'Sn6 Hg3 Au3'
_cell_volume   291.42
_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
  Sn  Sn0  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.18  1.0
  Hg  Hg2  3  0.0  0.0  0.53  1.0
  Au  Au3  3  0.0  0.0  0.35  1.0

Sn Sn Hg Au
Sn Sn Hg Au 0 1 - - - 1 3 o o o 2 3 o o o 
AuHgSn2 crystallizes in the trigonal R3m space group. Au(1) is bonded to one Hg(1), one Sn(2), and three equivalent Sn(1) atoms to form distorted AuSn4Hg trigonal bipyramids that share corners with six equivalent Au(1)Sn4Hg trigonal bipyramids and  a cornercorner with one Sn(1)SnAu3 trigonal pyramid. The Au(1)-Hg(1) bond length is 2.22 Å. The Au(1)-Sn(2) bond length is 2.22 Å. All Au(1)-Sn(1) bond lengths are 2.99 Å. Hg(1) is bonded in a single-bond geometry to one Au(1) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent Au(1) and one Sn(2) atom to form SnSnAu3 trigonal pyramids that share  a cornercorner with one Au(1)Sn4Hg trigonal bipyramid and corners with six equivalent Sn(1)SnAu3 trigonal pyramids. The Sn(1)-Sn(2) bond length is 2.22 Å. In the second Sn site, Sn(2) is bonded in a distorted single-bond geometry to one Au(1) and one Sn(1) atom.