data_Hf2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   4.38
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiB
_chemical_formula_sum   'Hf2 Ni1 B1'
_cell_volume   59.26
_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  0.55  0.55  0.55  1.0
  Hf  Hf2  1  0.64  0.64  0.64  1.0
  Ni  Ni3  1  0.09  0.09  0.09  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Hf2NiB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   10.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2NiB
_chemical_formula_sum   'Hf6 Ni3 B3'
_cell_volume   177.78
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.36  1.0
  Hf  Hf1  3  0.0  0.0  0.45  1.0
  Ni  Ni2  3  0.0  0.0  0.91  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Hf Hf Ni B
(Hf)2NiB is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three nickel boride (nib) molecules and three Hf clusters. In each Hf cluster, there are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Hf(2) atom. The Hf(1)-Hf(2) bond length is 1.01 Å. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Hf(1) atom.