data_HfTiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiAu
_chemical_formula_sum   'Hf1 Ti1 Au1'
_cell_volume   65.93
_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  Hf1  1  0.21  0.21  0.21  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.6  0.6  0.6  1.0

data_HfTiAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTiAu
_chemical_formula_sum   'Hf3 Ti3 Au3'
_cell_volume   197.8
_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  0.79  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Au  Au2  3  0.0  0.0  0.4  1.0

Hf Ti Au
HfTiAu crystallizes in the trigonal R3m space group. Hf(1) is bonded to four equivalent Ti(1) and three equivalent Au(1) atoms to form distorted HfTi4Au3 tetrahedra that share corners with three equivalent Ti(1)Hf4Au3 tetrahedra, corners with six equivalent Hf(1)Ti4Au3 tetrahedra, edges with three equivalent Ti(1)Hf4Au3 tetrahedra, and edges with six equivalent Hf(1)Ti4Au3 tetrahedra. There is one shorter (2.29 Å) and three longer (2.97 Å) Hf(1)-Ti(1) bond lengths. All Hf(1)-Au(1) bond lengths are 2.71 Å. Ti(1) is bonded to four equivalent Hf(1) and three equivalent Au(1) atoms to form distorted TiHf4Au3 tetrahedra that share corners with three equivalent Hf(1)Ti4Au3 tetrahedra, corners with six equivalent Ti(1)Hf4Au3 tetrahedra, edges with three equivalent Hf(1)Ti4Au3 tetrahedra, and edges with six equivalent Ti(1)Hf4Au3 tetrahedra. All Ti(1)-Au(1) bond lengths are 2.71 Å. Au(1) is bonded in a distorted hexagonal planar geometry to three equivalent Hf(1) and three equivalent Ti(1) atoms.