data_Hf3RhAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3RhAu
_chemical_formula_sum   'Hf3 Rh1 Au1'
_cell_volume   127.72
_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  Hf0  1  0.52  0.0  0.52  1.0
  Hf  Hf1  1  0.52  0.52  0.0  1.0
  Hf  Hf2  1  0.0  0.52  0.52  1.0
  Rh  Rh4  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.52  0.52  0.52  1.0

data_Hf3RhAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf3RhAu
_chemical_formula_sum   'Hf9 Rh3 Au3'
_cell_volume   383.17
_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  9  0.17  0.35  0.35  1.0
  Rh  Rh1  3  0.0  0.0  0.0  1.0
  Au  Au2  3  0.0  0.0  0.52  1.0

Hf Hf Hf Rh Au
Hf3RhAu is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded in a distorted linear geometry to four equivalent Rh(1) and two equivalent Au(1) atoms. There are a spread of Hf(1)-Rh(1) bond distances ranging from 3.43-3.69 Å. There is one shorter (2.43 Å) and one longer (2.61 Å) Hf(1)-Au(1) bond length. Rh(1) is bonded to twelve equivalent Hf(1) atoms to form RhHf12 cuboctahedra that share corners with twelve equivalent Rh(1)Hf12 cuboctahedra, faces with six equivalent Rh(1)Hf12 cuboctahedra, and faces with eight equivalent Au(1)Hf6 octahedra. Au(1) is bonded to six equivalent Hf(1) atoms to form AuHf6 octahedra that share corners with six equivalent Au(1)Hf6 octahedra and faces with eight equivalent Rh(1)Hf12 cuboctahedra. The corner-sharing octahedra are not tilted.