data_Hf2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BBr
_chemical_formula_sum   'Hf2 B1 Br1'
_cell_volume   78.88
_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  0.0  0.0  0.21  1.0
  Hf  Hf3  1  0.66  0.66  0.55  1.0
  B  B0  1  0.0  0.0  0.45  1.0
  Br  Br1  1  0.66  0.66  0.47  1.0

data_Hf2BBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2BBr
_chemical_formula_sum   'Hf4 B2 Br2'
_cell_volume   157.77
_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  0.0  0.0  0.21  1.0
  Hf  Hf1  2  0.16  0.5  0.55  1.0
  B  B2  2  0.0  0.0  0.45  1.0
  Br  Br3  2  0.16  0.5  0.47  1.0

Hf Hf B Br
Hf2BBr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Hf2BBr clusters. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one B(1) atom. The Hf(1)-B(1) bond length is 1.72 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Br(1) atom. The Hf(2)-Br(1) bond length is 0.55 Å. B(1) is bonded in a distorted L-shaped geometry to one Hf(1) and one Br(1) atom. The B(1)-Br(1) bond length is 1.59 Å. Br(1) is bonded in a single-bond geometry to one Hf(2) and one B(1) atom.