data_GaBiAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBiAu3
_chemical_formula_sum   'Ga1 Bi1 Au3'
_cell_volume   118.01
_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  Ga4  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.45  0.45  0.45  1.0
  Au  Au0  1  0.0  0.45  0.0  1.0
  Au  Au1  1  0.0  0.0  0.45  1.0
  Au  Au2  1  0.45  0.0  0.0  1.0

data_GaBiAu3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaBiAu3
_chemical_formula_sum   'Ga3 Bi3 Au9'
_cell_volume   354.04
_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
  Bi  Bi1  3  0.0  0.0  0.45  1.0
  Au  Au2  9  0.18  0.36  0.82  1.0

Ga Bi Au Au Au
Ga Bi Au Au Au 0 3 o o o 0 3 o o - 0 4 o o o 0 4 - o o 0 2 o o o 0 2 o - o 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 + o + 1 4 o o o 1 4 o o + 1 4 o + o 1 4 o + + 
Au3GaBi is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Au(1) is bonded in a 2-coordinate geometry to two equivalent Ga(1) and three equivalent Bi(1) atoms. There is one shorter (2.22 Å) and one longer (2.69 Å) Au(1)-Ga(1) bond length. There is one shorter (3.14 Å) and two longer (3.48 Å) Au(1)-Bi(1) bond lengths. Ga(1) is bonded to six equivalent Au(1) atoms to form corner-sharing GaAu6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded in a 9-coordinate geometry to nine equivalent Au(1) atoms.