data_GaSb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSb2Au
_chemical_formula_sum   'Ga1 Sb2 Au1'
_cell_volume   93.98
_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  Ga1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.8  0.8  0.8  1.0
  Sb  Sb3  1  0.61  0.61  0.61  1.0
  Au  Au0  1  0.41  0.41  0.41  1.0

data_GaSb2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaSb2Au
_chemical_formula_sum   'Ga3 Sb6 Au3'
_cell_volume   281.95
_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  0.2  1.0
  Sb  Sb2  3  0.0  0.0  0.39  1.0
  Au  Au3  3  0.0  0.0  0.59  1.0

Ga Sb Sb Au
Ga Sb Sb Au 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 + o o 1 3 o + o 1 3 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 o o + 
AuGaSb2 crystallizes in the trigonal R3m space group. Au(1) is bonded in a 7-coordinate geometry to three equivalent Ga(1), one Sb(2), and three equivalent Sb(1) atoms. All Au(1)-Ga(1) bond lengths are 3.11 Å. The Au(1)-Sb(2) bond length is 2.45 Å. All Au(1)-Sb(1) bond lengths are 3.03 Å. Ga(1) is bonded in a 7-coordinate geometry to three equivalent Au(1), one Sb(1), and three equivalent Sb(2) atoms. The Ga(1)-Sb(1) bond length is 2.45 Å. All Ga(1)-Sb(2) bond lengths are 3.03 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to three equivalent Au(1), one Ga(1), and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 2.45 Å. In the second Sb site, Sb(2) is bonded in a distorted single-bond geometry to one Au(1), three equivalent Ga(1), and one Sb(1) atom.