data_HfTiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11
_cell_length_b   9.11
_cell_length_c   9.11
_cell_angle_alpha   20.01
_cell_angle_beta   20.01
_cell_angle_gamma   20.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiAu2
_chemical_formula_sum   'Hf1 Ti1 Au2'
_cell_volume   77.33
_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  Hf2  1  0.0  0.0  0.38  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.78  1.0
  Au  Au1  1  0.0  0.0  0.98  1.0

data_HfTiAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   3.16
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   101.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTiAu2
_chemical_formula_sum   'Hf2 Ti2 Au4'
_cell_volume   154.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.62  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.0  0.0  0.02  1.0
  Au  Au3  2  0.0  0.0  0.22  1.0

Hf Ti Au Au
HfTiAu2 crystallizes in the monoclinic Cm space group. Hf(1) is bonded to six equivalent Hf(1), one Ti(1), and one Au(1) atom to form a mixture of distorted corner and edge-sharing HfHf6TiAu hexagonal bipyramids. All Hf(1)-Hf(1) bond lengths are 3.16 Å. The Hf(1)-Ti(1) bond length is 3.48 Å. The Hf(1)-Au(1) bond length is 3.64 Å. Ti(1) is bonded in a single-bond geometry to one Hf(1) and one Au(2) atom. The Ti(1)-Au(2) bond length is 0.16 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted linear geometry to one Hf(1) and one Au(2) atom. The Au(1)-Au(2) bond length is 1.83 Å. In the second Au site, Au(2) is bonded in a single-bond geometry to one Ti(1) and one Au(1) atom.