data_Hf2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   145.36
_cell_angle_beta   121.53
_cell_angle_gamma   69.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuBr
_chemical_formula_sum   'Hf2 Cu1 Br1'
_cell_volume   80.26
_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  0.7  0.27  1.0
  Hf  Hf3  1  0.64  0.0  0.25  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.53  1.0

data_Hf2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.39
_cell_length_c   5.52
_cell_angle_alpha   119.24
_cell_angle_beta   107.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuBr
_chemical_formula_sum   'Hf2 Cu1 Br1'
_cell_volume   80.26
_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  0.39  0.75  0.39  1.0
  Hf  Hf1  1  0.73  0.42  0.42  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.47  0.47  0.47  1.0

Hf Hf Cu Br
Hf2CuBr 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 one Cu(1) and one Br(1) atom. The Hf(1)-Cu(1) bond length is 2.74 Å. The Hf(1)-Br(1) bond length is 0.95 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to two equivalent Cu(1) and one Br(1) atom. There is one shorter (2.96 Å) and one longer (3.06 Å) Hf(2)-Cu(1) bond length. The Hf(2)-Br(1) bond length is 1.74 Å. Cu(1) is bonded in a 5-coordinate geometry to one Hf(1), two equivalent Hf(2), and two equivalent Br(1) atoms. There is one shorter (2.61 Å) and one longer (2.91 Å) Cu(1)-Br(1) bond length. Br(1) is bonded in a 1-coordinate geometry to one Hf(1), one Hf(2), and two equivalent Cu(1) atoms.