data_HfZn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2B
_chemical_formula_sum   'Hf1 Zn2 B1'
_cell_volume   55.85
_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  0.82  0.82  0.0  1.0
  Zn  Zn2  1  0.82  0.0  0.12  1.0
  Zn  Zn3  1  0.0  0.82  0.12  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_HfZn2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfZn2B
_chemical_formula_sum   'Hf2 Zn4 B2'
_cell_volume   111.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.32  0.5  0.0  1.0
  Zn  Zn1  4  0.41  0.41  0.12  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Hf Zn Zn B
HfZn2B is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two HfZn2B clusters. Hf(1) is bonded in a 3-coordinate geometry to two equivalent Zn(1) and one B(1) atom. Both Hf(1)-Zn(1) bond lengths are 0.83 Å. The Hf(1)-B(1) bond length is 0.94 Å. Zn(1) is bonded in a 2-coordinate geometry to one Hf(1) and one B(1) atom. The Zn(1)-B(1) bond length is 0.83 Å. B(1) is bonded in a 3-coordinate geometry to one Hf(1) and two equivalent Zn(1) atoms.