data_Hf2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.83
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   103.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2WBr
_chemical_formula_sum   'Hf2 W1 Br1'
_cell_volume   79.61
_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  0.8  0.41  0.79  1.0
  Hf  Hf2  1  0.08  0.0  0.78  1.0
  W  W3  1  0.56  0.41  0.18  1.0
  Br  Br0  1  0.58  0.0  0.12  1.0

data_Hf2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.83
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   103.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2WBr
_chemical_formula_sum   'Hf2 W1 Br1'
_cell_volume   79.61
_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  0.08  0.0  0.78  1.0
  Hf  Hf1  1  0.8  0.41  0.79  1.0
  W  W2  1  0.56  0.41  0.18  1.0
  Br  Br3  1  0.58  0.0  0.12  1.0

Hf Hf W Br
Hf2WBr crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to three equivalent W(1) atoms. There are a spread of Hf(1)-W(1) bond distances ranging from 2.37-3.13 Å. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Br(1) atom. The Hf(2)-Br(1) bond length is 2.11 Å. W(1) is bonded in a 5-coordinate geometry to three equivalent Hf(1) and two equivalent Br(1) atoms. There is one shorter (2.03 Å) and one longer (2.85 Å) W(1)-Br(1) bond length. Br(1) is bonded in a 2-coordinate geometry to one Hf(2) and two equivalent W(1) atoms.