data_Hf4Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74
_cell_length_b   7.74
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Ni5
_chemical_formula_sum   'Hf8 Ni10'
_cell_volume   280.22
_cell_formula_units_Z   2
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  0.0  0.7  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.9  0.0  0.05  1.0
  Hf  Hf3  1  0.55  0.25  0.05  1.0
  Hf  Hf4  1  0.42  0.46  0.05  1.0
  Hf  Hf5  1  0.84  0.0  0.35  1.0
  Hf  Hf6  1  0.58  0.46  0.35  1.0
  Hf  Hf7  1  0.45  0.25  0.35  1.0
  Ni  Ni8  1  0.38  0.0  0.05  1.0
  Ni  Ni9  1  0.81  0.06  0.05  1.0
  Ni  Ni10  1  0.68  0.64  0.05  1.0
  Ni  Ni11  1  0.36  0.0  0.35  1.0
  Ni  Ni12  1  0.32  0.64  0.35  1.0
  Ni  Ni13  1  0.19  0.06  0.35  1.0
  Ni  Ni14  1  0.0  0.47  0.7  1.0
  Ni  Ni15  1  0.87  0.23  0.0  1.0
  Ni  Ni16  1  0.87  0.23  0.7  1.0
  Ni  Ni17  1  0.0  0.47  0.0  1.0

data_Hf4Ni5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.4
_cell_length_b   7.74
_cell_length_c   7.74
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Ni5
_chemical_formula_sum   'Hf8 Ni10'
_cell_volume   280.22
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Hf  Hf1  1  0.05  0.42  0.46  1.0
  Hf  Hf2  1  0.05  0.55  0.25  1.0
  Hf  Hf3  1  0.05  0.9  0.0  1.0
  Hf  Hf4  1  0.35  0.45  0.25  1.0
  Hf  Hf5  1  0.35  0.58  0.46  1.0
  Hf  Hf6  1  0.35  0.84  0.0  1.0
  Hf  Hf7  1  0.7  0.0  0.0  1.0
  Ni  Ni8  1  0.0  0.87  0.23  1.0
  Ni  Ni9  1  0.0  0.0  0.47  1.0
  Ni  Ni10  1  0.05  0.38  0.0  1.0
  Ni  Ni11  1  0.05  0.68  0.64  1.0
  Ni  Ni12  1  0.05  0.81  0.06  1.0
  Ni  Ni13  1  0.35  0.19  0.06  1.0
  Ni  Ni14  1  0.35  0.32  0.64  1.0
  Ni  Ni15  1  0.35  0.36  0.0  1.0
  Ni  Ni16  1  0.7  0.0  0.47  1.0
  Ni  Ni17  1  0.7  0.87  0.23  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni
Hf4Ni5 crystallizes in the triclinic P1 space group. There are eight inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 3-coordinate geometry to one Hf(2), one Ni(6), and one Ni(9) atom. The Hf(1)-Hf(2) bond length is 1.61 Å. The Hf(1)-Ni(6) bond length is 2.30 Å. The Hf(1)-Ni(9) bond length is 2.48 Å. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Hf(1), one Hf(3), and one Ni(6) atom. The Hf(2)-Hf(3) bond length is 0.80 Å. The Hf(2)-Ni(6) bond length is 2.30 Å. In the third Hf site, Hf(3) is bonded in a 1-coordinate geometry to one Hf(2), one Ni(2), and one Ni(3) atom. The Hf(3)-Ni(2) bond length is 1.06 Å. The Hf(3)-Ni(3) bond length is 2.45 Å. In the fourth Hf site, Hf(4) is bonded in a distorted single-bond geometry to one Hf(8), one Ni(1), and one Ni(8) atom. The Hf(4)-Hf(8) bond length is 1.78 Å. The Hf(4)-Ni(1) bond length is 1.68 Å. The Hf(4)-Ni(8) bond length is 2.55 Å. In the fifth Hf site, Hf(5) is bonded in a 2-coordinate geometry to one Ni(3) and one Ni(5) atom. The Hf(5)-Ni(3) bond length is 1.79 Å. The Hf(5)-Ni(5) bond length is 2.49 Å. In the sixth Hf site, Hf(6) is bonded in a 1-coordinate geometry to one Ni(2), one Ni(6), and one Ni(9) atom. The Hf(6)-Ni(2) bond length is 1.73 Å. The Hf(6)-Ni(6) bond length is 2.54 Å. The Hf(6)-Ni(9) bond length is 2.54 Å. In the seventh Hf site, Hf(7) is bonded in a 2-coordinate geometry to one Hf(8) and one Ni(3) atom. The Hf(7)-Hf(8) bond length is 1.42 Å. The Hf(7)-Ni(3) bond length is 2.03 Å. In the eighth Hf site, Hf(8) is bonded in a 4-coordinate geometry to one Hf(4), one Hf(7), one Ni(4), and one Ni(6) atom. The Hf(8)-Ni(4) bond length is 1.66 Å. The Hf(8)-Ni(6) bond length is 1.79 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Hf(4) atom. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Hf(3), one Hf(6), and one Ni(8) atom. The Ni(2)-Ni(8) bond length is 1.20 Å. In the third Ni site, Ni(3) is bonded in a 3-coordinate geometry to one Hf(3), one Hf(5), and one Hf(7) atom. In the fourth Ni site, Ni(4) is bonded in a 1-coordinate geometry to one Hf(8) and one Ni(6) atom. The Ni(4)-Ni(6) bond length is 1.58 Å. In the fifth Ni site, Ni(5) is bonded in a distorted single-bond geometry to one Hf(5) atom. In the sixth Ni site, Ni(6) is bonded in a 5-coordinate geometry to one Hf(1), one Hf(2), one Hf(6), one Hf(8), and one Ni(4) atom. In the seventh Ni site, Ni(7) is bonded in a distorted L-shaped geometry to one Ni(10) and one Ni(9) atom. The Ni(7)-Ni(10) bond length is 1.61 Å. The Ni(7)-Ni(9) bond length is 1.57 Å. In the eighth Ni site, Ni(8) is bonded in a distorted rectangular see-saw-like geometry to one Hf(4), one Ni(10), one Ni(2), and one Ni(9) atom. The Ni(8)-Ni(10) bond length is 1.57 Å. The Ni(8)-Ni(9) bond length is 1.61 Å. In the ninth Ni site, Ni(9) is bonded in a distorted see-saw-like geometry to one Hf(1), one Hf(6), one Ni(7), and one Ni(8) atom. In the tenth Ni site, Ni(10) is bonded in a distorted L-shaped geometry to one Ni(7) and one Ni(8) atom.