data_NaHf2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   139.23
_cell_angle_beta   139.23
_cell_angle_gamma   59.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2B
_chemical_formula_sum   'Na1 Hf2 B1'
_cell_volume   69.37
_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
  Na  Na3  1  0.0  0.91  0.38  1.0
  Hf  Hf1  1  0.91  0.0  0.38  1.0
  Hf  Hf2  1  0.0  0.0  0.77  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NaHf2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   5.48
_cell_angle_alpha   110.38
_cell_angle_beta   110.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2B
_chemical_formula_sum   'Na1 Hf2 B1'
_cell_volume   69.37
_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
  Na  Na0  1  0.48  0.38  0.48  1.0
  Hf  Hf1  1  0.38  0.48  0.48  1.0
  Hf  Hf2  1  0.77  0.77  0.77  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Na Hf Hf B
Na Hf Hf B 0 1 - + o 2 3 o o + 
Hf(Na)HfB crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hf(Na) cluster and one HfB cluster. In the Hf(Na) cluster, Na(1) is bonded in a single-bond geometry to one Hf(1) atom. The Na(1)-Hf(1) bond length is 0.50 Å. Hf(1) is bonded in a single-bond geometry to one Na(1) atom. In the HfB cluster, Hf(2) is bonded in a distorted single-bond geometry to one B(1) atom. The Hf(2)-B(1) bond length is 1.28 Å. B(1) is bonded in a single-bond geometry to one Hf(2) atom.