data_AlSnAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSnAu2
_chemical_formula_sum   'Al1 Sn1 Au2'
_cell_volume   79.89
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.42  0.42  0.42  1.0
  Au  Au1  1  0.71  0.71  0.71  1.0
  Au  Au2  1  0.13  0.13  0.13  1.0

data_AlSnAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlSnAu2
_chemical_formula_sum   'Al3 Sn3 Au6'
_cell_volume   239.66
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.58  1.0
  Au  Au2  3  0.0  0.0  0.29  1.0
  Au  Au3  3  0.0  0.0  0.87  1.0

Al Sn Au Au
Au2AlSn is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 6-coordinate geometry to three equivalent Al(1) and four equivalent Sn(1) atoms. All Au(1)-Al(1) bond lengths are 2.84 Å. There are three shorter (2.84 Å) and one longer (3.44 Å) Au(1)-Sn(1) bond length. In the second Au site, Au(2) is bonded in a single-bond geometry to one Al(1) and four equivalent Sn(1) atoms. The Au(2)-Al(1) bond length is 1.51 Å. There are three shorter (2.84 Å) and one longer (3.44 Å) Au(2)-Sn(1) bond length. Al(1) is bonded in a single-bond geometry to one Au(2), three equivalent Au(1), and three equivalent Sn(1) atoms. All Al(1)-Sn(1) bond lengths are 2.97 Å. Sn(1) is bonded in a 11-coordinate geometry to four equivalent Au(1), four equivalent Au(2), and three equivalent Al(1) atoms.