data_Hf2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PAu
_chemical_formula_sum   'Hf2 P1 Au1'
_cell_volume   73.4
_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  0.52  0.18  0.66  1.0
  Hf  Hf2  1  0.52  0.82  0.66  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.04  0.0  0.0  1.0

data_Hf2PAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   100.29
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PAu
_chemical_formula_sum   'Hf2 P1 Au1'
_cell_volume   73.4
_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  0.66  0.52  0.18  1.0
  Hf  Hf1  1  0.66  0.52  0.82  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  -0.0  0.04  0.0  1.0

Hf Hf P Au
Hf Hf P Au 0 1 o - o 2 3 o o o 
Hf2AuP crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to two equivalent Hf(2) and one Au(1) atom. There is one shorter (1.71 Å) and one longer (3.03 Å) Hf(1)-Hf(2) bond length. The Hf(1)-Au(1) bond length is 2.55 Å. In the second Hf site, Hf(2) is bonded in a 8-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), two equivalent Au(1), and two equivalent P(1) atoms. Both Hf(2)-Hf(2) bond lengths are 3.32 Å. There is one shorter (2.81 Å) and one longer (3.38 Å) Hf(2)-Au(1) bond length. There is one shorter (2.55 Å) and one longer (3.17 Å) Hf(2)-P(1) bond length. Au(1) is bonded in a distorted single-bond geometry to one Hf(1), two equivalent Hf(2), and one P(1) atom. The Au(1)-P(1) bond length is 0.18 Å. P(1) is bonded in a single-bond geometry to two equivalent Hf(2) and one Au(1) atom.