data_Ga2CuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2CuAu
_chemical_formula_sum   'Ga2 Cu1 Au1'
_cell_volume   65.88
_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  0.81  0.81  0.81  1.0
  Ga  Ga3  1  0.21  0.21  0.21  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.6  0.6  0.6  1.0

data_Ga2CuAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ga2CuAu
_chemical_formula_sum   'Ga6 Cu3 Au3'
_cell_volume   197.65
_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  0.19  1.0
  Ga  Ga1  3  0.0  0.0  0.79  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.4  1.0

Ga Ga Cu Au
Ga Ga Cu Au 0 3 o o o 0 3 o + o 0 3 + o o 0 3 o o + 0 1 o + + 0 1 + o + 0 1 + + o 0 2 + + + 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 - 2 3 - - o 2 3 - o - 2 3 o - - 
AuCuGa2 crystallizes in the trigonal R3m space group. Au(1) is bonded in a 10-coordinate geometry to three equivalent Cu(1), three equivalent Ga(2), and four equivalent Ga(1) atoms. All Au(1)-Cu(1) bond lengths are 2.71 Å. All Au(1)-Ga(2) bond lengths are 2.71 Å. There is one shorter (2.28 Å) and three longer (2.98 Å) Au(1)-Ga(1) bond lengths. Cu(1) is bonded in a 5-coordinate geometry to three equivalent Au(1), one Ga(1), and one Ga(2) atom. The Cu(1)-Ga(1) bond length is 2.13 Å. The Cu(1)-Ga(2) bond length is 2.28 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted linear geometry to four equivalent Au(1) and one Cu(1) atom. In the second Ga site, Ga(2) is bonded to three equivalent Au(1) and one Cu(1) atom to form distorted corner-sharing GaCuAu3 tetrahedra.