data_KGa2Au
_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   KGa2Au
_chemical_formula_sum   'K1 Ga2 Au1'
_cell_volume   93.69
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.41  0.41  0.41  1.0
  Ga  Ga2  1  0.6  0.6  0.6  1.0
  Au  Au0  1  0.8  0.8  0.8  1.0

data_KGa2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KGa2Au
_chemical_formula_sum   'K3 Ga6 Au3'
_cell_volume   281.08
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.4  1.0
  Ga  Ga2  3  0.0  0.0  0.59  1.0
  Au  Au3  3  0.0  0.0  0.2  1.0

K Ga Ga Au
K Ga Ga Au 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o 
KAuGa2 crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to one Au(1), three equivalent Ga(1), and three equivalent Ga(2) atoms. The K(1)-Au(1) bond length is 2.47 Å. All K(1)-Ga(1) bond lengths are 3.09 Å. All K(1)-Ga(2) bond lengths are 3.04 Å. Au(1) is bonded in a 2-coordinate geometry to one K(1), one Ga(2), and three equivalent Ga(1) atoms. The Au(1)-Ga(2) bond length is 2.47 Å. All Au(1)-Ga(1) bond lengths are 3.04 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to three equivalent K(1), three equivalent Au(1), and one Ga(2) atom to form distorted edge-sharing GaK3GaAu3 hexagonal pyramids. The Ga(1)-Ga(2) bond length is 2.47 Å. In the second Ga site, Ga(2) is bonded in a 5-coordinate geometry to three equivalent K(1), one Au(1), and one Ga(1) atom.