data_HfTaAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaAu3
_chemical_formula_sum   'Hf1 Ta1 Au3'
_cell_volume   124.39
_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  0.0  0.0  0.0  1.0
  Ta  Ta4  1  0.5  0.5  0.5  1.0
  Au  Au1  1  0.5  0.0  0.5  1.0
  Au  Au2  1  0.5  0.5  0.0  1.0
  Au  Au3  1  0.0  0.5  0.5  1.0

data_HfTaAu3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   HfTaAu3
_chemical_formula_sum   'Hf1 Ta1 Au3'
_cell_volume   124.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.5  0.5  0.5  1.0
  Au  Au2  3  0.0  0.5  0.5  1.0

Hf Ta Au Au Au
Hf Ta Au Au Au 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 
HfTaAu3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded to twelve equivalent Au(1) atoms to form HfAu12 cuboctahedra that share corners with twelve equivalent Hf(1)Au12 cuboctahedra, faces with six equivalent Hf(1)Au12 cuboctahedra, and faces with eight equivalent Ta(1)Au6 octahedra. There are a spread of Hf(1)-Au(1) bond distances ranging from 3.50-3.56 Å. Ta(1) is bonded to six equivalent Au(1) atoms to form TaAu6 octahedra that share corners with six equivalent Ta(1)Au6 octahedra and faces with eight equivalent Hf(1)Au12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.48 Å) and three longer (2.52 Å) Ta(1)-Au(1) bond lengths. Au(1) is bonded in a distorted linear geometry to four equivalent Hf(1) and two equivalent Ta(1) atoms.