data_Hf2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   134.97
_cell_angle_beta   119.49
_cell_angle_gamma   78.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PAu
_chemical_formula_sum   'Hf2 P1 Au1'
_cell_volume   74.85
_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  0.92  0.0  0.75  1.0
  Hf  Hf2  1  0.0  0.52  0.12  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.87  1.0

data_Hf2PAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.51
_cell_angle_beta   67.48
_cell_angle_gamma   67.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PAu
_chemical_formula_sum   'Hf2 P1 Au1'
_cell_volume   74.85
_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  0.08  0.75  1.0
  Hf  Hf1  1  0.52  0.0  0.6  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.0  0.87  1.0

Hf Hf P Au
Hf Hf P Au 0 3 + o o 0 1 + o + 1 2 o o o 1 3 o o - 2 3 o o - 
Hf2AuP crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hf2AuP cluster. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Au(1) atom. The Hf(1)-Au(1) bond length is 0.55 Å. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one P(1) atom. The Hf(2)-P(1) bond length is 2.87 Å. Au(1) is bonded in a distorted single-bond geometry to one Hf(1) and one P(1) atom. The Au(1)-P(1) bond length is 0.63 Å. P(1) is bonded in a single-bond geometry to one Hf(2) and one Au(1) atom.