data_Hf2AlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   148.79
_cell_angle_beta   130.51
_cell_angle_gamma   59.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlBr
_chemical_formula_sum   'Hf2 Al1 Br1'
_cell_volume   83.82
_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  0.1  1.0
  Hf  Hf3  1  0.0  0.51  0.67  1.0
  Al  Al0  1  0.0  0.0  0.26  1.0
  Br  Br1  1  0.61  0.0  0.35  1.0

data_Hf2AlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.01
_cell_length_c   5.99
_cell_angle_alpha   114.75
_cell_angle_beta   105.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlBr
_chemical_formula_sum   'Hf2 Al1 Br1'
_cell_volume   83.82
_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  0.0  0.1  0.1  1.0
  Hf  Hf1  1  0.49  0.17  0.17  1.0
  Al  Al2  1  0.0  0.26  0.26  1.0
  Br  Br3  1  0.0  0.35  0.74  1.0

Hf Hf Al Br
Hf2AlBr crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to two equivalent Hf(2), one Al(1), and two equivalent Br(1) atoms. There is one shorter (1.53 Å) and one longer (1.77 Å) Hf(1)-Hf(2) bond length. The Hf(1)-Al(1) bond length is 0.94 Å. There is one shorter (2.92 Å) and one longer (3.47 Å) Hf(1)-Br(1) bond length. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to two equivalent Hf(1), two equivalent Al(1), and two equivalent Br(1) atoms. There is one shorter (1.57 Å) and one longer (1.83 Å) Hf(2)-Al(1) bond length. Both Hf(2)-Br(1) bond lengths are 3.11 Å. Al(1) is bonded in a distorted single-bond geometry to one Hf(1), two equivalent Hf(2), and one Br(1) atom. The Al(1)-Br(1) bond length is 2.72 Å. Br(1) is bonded in a 5-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and one Al(1) atom.