data_GaSbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSbAu2
_chemical_formula_sum   'Ga1 Sb1 Au2'
_cell_volume   83.07
_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
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.46  0.46  0.46  1.0
  Au  Au0  1  0.19  0.19  0.19  1.0
  Au  Au1  1  0.73  0.73  0.73  1.0

data_GaSbAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaSbAu2
_chemical_formula_sum   'Ga3 Sb3 Au6'
_cell_volume   249.2
_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
  Ga  Ga0  3  0.0  0.0  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.54  1.0
  Au  Au2  3  0.0  0.0  0.27  1.0
  Au  Au3  3  0.0  0.0  0.81  1.0

Ga Sb Au Au
Ga Sb Au Au 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 o - - 
Au2GaSb 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 distorted single-bond geometry to one Ga(1) and four equivalent Sb(1) atoms. The Au(1)-Ga(1) bond length is 2.34 Å. There are three shorter (2.93 Å) and one longer (3.22 Å) Au(1)-Sb(1) bond length. In the second Au site, Au(2) is bonded in a distorted body-centered cubic geometry to four equivalent Ga(1) and four equivalent Sb(1) atoms. There are three shorter (2.93 Å) and one longer (3.22 Å) Au(2)-Ga(1) bond length. There are three shorter (2.93 Å) and one longer (3.22 Å) Au(2)-Sb(1) bond length. Ga(1) is bonded in a 1-coordinate geometry to one Au(1), four equivalent Au(2), and three equivalent Sb(1) atoms. All Ga(1)-Sb(1) bond lengths are 3.23 Å. Sb(1) is bonded in a 11-coordinate geometry to four equivalent Au(1), four equivalent Au(2), and three equivalent Ga(1) atoms.