data_Hf2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   141.51
_cell_angle_beta   141.51
_cell_angle_gamma   55.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiB
_chemical_formula_sum   'Hf2 Ni1 B1'
_cell_volume   60.59
_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  0.78  0.0  0.39  1.0
  Hf  Hf2  1  0.0  0.0  0.78  1.0
  Ni  Ni3  1  0.0  0.78  0.39  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Hf2NiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   5.4
_cell_angle_alpha   109.25
_cell_angle_beta   109.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiB
_chemical_formula_sum   'Hf2 Ni1 B1'
_cell_volume   60.59
_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  0.39  0.61  0.61  1.0
  Hf  Hf1  1  0.78  0.78  0.78  1.0
  Ni  Ni2  1  0.61  0.39  0.61  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Hf Hf Ni B
Hf Hf Ni B 0 2 + - o 0 1 + o o 1 2 o - o 1 3 o o + 
Hf2NiB crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hf2NiB cluster. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Ni(1) atom. The Hf(1)-Ni(1) bond length is 1.11 Å. In the second Hf site, Hf(2) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one B(1) atom. The Hf(2)-Ni(1) bond length is 1.39 Å. The Hf(2)-B(1) bond length is 1.20 Å. Ni(1) is bonded in a 2-coordinate geometry to one Hf(1) and one Hf(2) atom. B(1) is bonded in a single-bond geometry to one Hf(2) atom.