data_Hf5Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   5.03
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Zr
_chemical_formula_sum   'Hf5 Zr1'
_cell_volume   133.82
_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  0.51  0.46  1.0
  Hf  Hf1  1  0.05  0.0  0.91  1.0
  Hf  Hf2  1  0.99  0.51  0.34  1.0
  Hf  Hf3  1  0.01  0.0  0.77  1.0
  Hf  Hf4  1  0.05  0.51  0.21  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0

data_Hf5Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.03
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Zr
_chemical_formula_sum   'Hf5 Zr1'
_cell_volume   133.82
_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  0.51  0.46  1.0
  Hf  Hf1  1  0.01  0.0  0.77  1.0
  Hf  Hf2  1  0.05  0.0  0.91  1.0
  Hf  Hf3  1  0.05  0.51  0.21  1.0
  Hf  Hf4  1  0.99  0.51  0.34  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0

Hf Hf Hf Hf Hf Zr
(Hf)3Hf2Zr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hf cluster and one Hf2Zr cluster. In the Hf cluster, there are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(3) atom. The Hf(1)-Hf(3) bond length is 1.07 Å. In the second Hf site, Hf(3) is bonded in a linear geometry to one Hf(1) and one Hf(5) atom. The Hf(3)-Hf(5) bond length is 1.09 Å. In the third Hf site, Hf(5) is bonded in a distorted single-bond geometry to one Hf(3) atom. In the Hf2Zr cluster, there are two inequivalent Hf sites. In the first Hf site, Hf(2) is bonded in a distorted linear geometry to one Hf(4) and one Zr(1) atom. The Hf(2)-Hf(4) bond length is 1.20 Å. The Hf(2)-Zr(1) bond length is 0.83 Å. In the second Hf site, Hf(4) is bonded in a single-bond geometry to one Hf(2) atom. Zr(1) is bonded in a single-bond geometry to one Hf(2) atom.