data_HfNbB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNbB2
_chemical_formula_sum   'Hf1 Nb1 B2'
_cell_volume   50.39
_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  Hf2  1  0.74  0.0  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.37  0.64  0.4  1.0
  B  B1  1  0.37  0.36  0.4  1.0

data_HfNbB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.28
_cell_length_c   4.28
_cell_angle_alpha   100.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNbB2
_chemical_formula_sum   'Hf1 Nb1 B2'
_cell_volume   50.39
_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  0.74  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.4  0.37  0.36  1.0
  B  B3  1  0.4  0.37  0.64  1.0

Hf Nb B B
Hf Nb B B 0 1 + o o 2 3 o o o 
HfNbB2 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 1-coordinate geometry to one Nb(1), two equivalent B(1), and two equivalent B(2) atoms. The Hf(1)-Nb(1) bond length is 1.11 Å. There is one shorter (2.28 Å) and one longer (2.61 Å) Hf(1)-B(1) bond length. There is one shorter (2.64 Å) and one longer (2.92 Å) Hf(1)-B(2) bond length. Nb(1) is bonded in a distorted single-bond geometry to one Hf(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (2.64 Å) and one longer (2.92 Å) Nb(1)-B(1) bond length. There is one shorter (2.28 Å) and one longer (2.61 Å) Nb(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to two equivalent Hf(1), two equivalent Nb(1), and one B(2) atom. The B(1)-B(2) bond length is 1.23 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to two equivalent Hf(1), two equivalent Nb(1), and one B(1) atom.