data_HfBi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi4Au
_chemical_formula_sum   'Hf1 Bi4 Au1'
_cell_volume   178.58
_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
  Hf  Hf5  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.36  0.36  0.58  1.0
  Bi  Bi2  1  0.36  0.58  0.36  1.0
  Bi  Bi3  1  0.58  0.36  0.36  1.0
  Bi  Bi4  1  0.58  0.58  0.58  1.0
  Au  Au0  1  0.23  0.23  0.23  1.0

data_HfBi4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   15.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfBi4Au
_chemical_formula_sum   'Hf3 Bi12 Au3'
_cell_volume   535.75
_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
  Hf  Hf0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  9  0.08  0.15  0.57  1.0
  Bi  Bi2  3  0.0  0.0  0.42  1.0
  Au  Au3  3  0.0  0.0  0.77  1.0

Hf Bi Bi Bi Bi Au
Hf Bi Bi Bi Bi Au 0 5 o - o 0 5 - o o 0 5 o o - 0 5 o o o 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - o o 0 2 o - o 0 1 o o - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o o 4 5 + o o 4 5 o + o 4 5 o o + 
HfAuBi4 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 7-coordinate geometry to one Au(1), three equivalent Bi(1), and three equivalent Bi(2) atoms. The Hf(1)-Au(1) bond length is 3.64 Å. All Hf(1)-Bi(1) bond lengths are 3.20 Å. All Hf(1)-Bi(2) bond lengths are 3.87 Å. Au(1) is bonded in a 7-coordinate geometry to one Hf(1) and six equivalent Bi(1) atoms. There are three shorter (3.16 Å) and three longer (3.52 Å) Au(1)-Bi(1) bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one Hf(1), two equivalent Au(1), one Bi(2), and two equivalent Bi(1) atoms. The Bi(1)-Bi(2) bond length is 2.51 Å. Both Bi(1)-Bi(1) bond lengths are 1.45 Å. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Bi(1) atoms.