data_Hf2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   123.4
_cell_angle_beta   123.4
_cell_angle_gamma   84.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Br
_chemical_formula_sum   'Hf4 Br2'
_cell_volume   131.33
_cell_formula_units_Z   2
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  0.86  1.0
  Hf  Hf3  1  0.76  0.0  0.62  1.0
  Hf  Hf4  1  0.0  0.0  0.77  1.0
  Hf  Hf5  1  0.76  0.0  0.7  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.76  0.16  1.0

data_Hf2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.82
_cell_angle_alpha   118.3
_cell_angle_beta   118.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Br
_chemical_formula_sum   'Hf4 Br2'
_cell_volume   131.33
_cell_formula_units_Z   2
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  0.14  0.0  0.14  1.0
  Hf  Hf1  1  0.23  0.0  0.23  1.0
  Hf  Hf2  1  0.3  0.0  0.06  1.0
  Hf  Hf3  1  0.38  0.0  0.14  1.0
  Br  Br4  1  0.0  0.0  0.0  1.0
  Br  Br5  1  0.6  0.76  0.6  1.0

Hf Hf Hf Hf Br Br
Hf2Br crystallizes in the triclinic P1 space group. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Hf(3) and one Br(1) atom. The Hf(1)-Hf(3) bond length is 0.50 Å. The Hf(1)-Br(1) bond length is 0.82 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Hf(3), one Hf(4), and two equivalent Br(2) atoms. The Hf(2)-Hf(3) bond length is 1.18 Å. The Hf(2)-Hf(4) bond length is 0.50 Å. There is one shorter (3.26 Å) and one longer (3.53 Å) Hf(2)-Br(2) bond length. In the third Hf site, Hf(3) is bonded in a distorted T-shaped geometry to one Hf(1), one Hf(2), and one Br(2) atom. The Hf(3)-Br(2) bond length is 3.04 Å. In the fourth Hf site, Hf(4) is bonded in a 1-coordinate geometry to one Hf(2) and one Br(2) atom. The Hf(4)-Br(2) bond length is 3.53 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Hf(1) and one Br(2) atom. The Br(1)-Br(2) bond length is 2.06 Å. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to one Hf(3), one Hf(4), two equivalent Hf(2), and one Br(1) atom.