data_Ga2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2AuCl
_chemical_formula_sum   'Ga2 Au1 Cl1'
_cell_volume   85.07
_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  0.75  0.75  0.75  1.0
  Ga  Ga3  1  0.24  0.24  0.24  1.0
  Au  Au0  1  0.49  0.49  0.49  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Ga2AuCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ga2AuCl
_chemical_formula_sum   'Ga6 Au3 Cl3'
_cell_volume   255.21
_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  0.25  1.0
  Ga  Ga1  3  0.0  0.0  0.76  1.0
  Au  Au2  3  0.0  0.0  0.51  1.0
  Cl  Cl3  3  0.0  0.0  -0.0  1.0

Ga Ga Au Cl
AuGa2Cl is Heusler structured and crystallizes in the trigonal R3m space group. Au(1) is bonded in a body-centered cubic geometry to four equivalent Ga(1) and four equivalent Ga(2) atoms. There are three shorter (3.00 Å) and one longer (3.08 Å) Au(1)-Ga(1) bond length. There are three shorter (3.00 Å) and one longer (3.08 Å) Au(1)-Ga(2) bond length. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 4-coordinate geometry to four equivalent Au(1) atoms. In the second Ga site, Ga(2) is bonded in a 5-coordinate geometry to four equivalent Au(1) and one Cl(1) atom. The Ga(2)-Cl(1) bond length is 2.85 Å. Cl(1) is bonded in a distorted single-bond geometry to one Ga(2) atom.