data_Hf2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   3.23
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiB
_chemical_formula_sum   'Hf2 Ni1 B1'
_cell_volume   58.74
_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  0.45  0.62  0.46  1.0
  Hf  Hf2  1  0.45  0.62  0.8  1.0
  Ni  Ni3  1  0.0  0.0  0.13  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   2.91
_cell_length_b   3.23
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiB
_chemical_formula_sum   'Hf2 Ni1 B1'
_cell_volume   58.74
_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  0.45  0.62  0.46  1.0
  Hf  Hf1  1  0.45  0.62  0.8  1.0
  Ni  Ni2  1  0.0  0.0  0.13  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Hf Hf Ni B
Hf2NiB crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 9-coordinate geometry to one Hf(2), four equivalent Hf(1), and four equivalent Ni(1) atoms. The Hf(1)-Hf(2) bond length is 2.18 Å. There are two shorter (2.91 Å) and two longer (3.23 Å) Hf(1)-Hf(1) bond lengths. There are a spread of Hf(1)-Ni(1) bond distances ranging from 2.73-3.26 Å. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to one Hf(1) and four equivalent B(1) atoms. There are a spread of Hf(2)-B(1) bond distances ranging from 2.19-2.83 Å. Ni(1) is bonded in a single-bond geometry to four equivalent Hf(1) and one B(1) atom. The Ni(1)-B(1) bond length is 0.81 Å. B(1) is bonded in a 1-coordinate geometry to four equivalent Hf(2) and one Ni(1) atom.