data_SnAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAu3
_chemical_formula_sum   'Sn2 Au6'
_cell_volume   161.35
_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
  Sn  Sn6  1  0.72  0.72  0.72  1.0
  Sn  Sn7  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.36  0.0  0.72  1.0
  Au  Au1  1  0.08  0.0  0.72  1.0
  Au  Au2  1  0.72  0.36  0.0  1.0
  Au  Au3  1  0.72  0.08  0.0  1.0
  Au  Au4  1  0.0  0.72  0.08  1.0
  Au  Au5  1  0.0  0.72  0.36  1.0

data_SnAu3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.7
_cell_length_b   7.7
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   SnAu3
_chemical_formula_sum   'Sn6 Au18'
_cell_volume   484.05
_cell_formula_units_Z   6
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
  Sn  Sn0  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.72  1.0
  Au  Au2  9  0.0  0.64  0.36  1.0
  Au  Au3  9  0.06  0.85  0.94  1.0

Sn Sn Au Au Au Au Au Au
Au3Sn crystallizes in the trigonal R3 space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted bent 150 degrees geometry to one Au(2) and one Sn(1) atom. The Au(1)-Au(2) bond length is 1.51 Å. The Au(1)-Sn(1) bond length is 2.48 Å. In the second Au site, Au(2) is bonded in a distorted single-bond geometry to one Au(1), one Sn(1), and one Sn(2) atom. The Au(2)-Sn(1) bond length is 2.48 Å. The Au(2)-Sn(2) bond length is 1.58 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to three equivalent Au(1) and three equivalent Au(2) atoms. In the second Sn site, Sn(2) is bonded in a trigonal non-coplanar geometry to three equivalent Au(2) atoms.