data_Hf2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.17
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuBr
_chemical_formula_sum   'Hf2 Cu1 Br1'
_cell_volume   81.87
_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  0.67  0.58  0.58  1.0
  Hf  Hf3  1  0.55  0.58  0.28  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.61  0.0  0.93  1.0

data_Hf2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.29
_cell_length_c   7.86
_cell_angle_alpha   90.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuBr
_chemical_formula_sum   'Hf2 Cu1 Br1'
_cell_volume   81.87
_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  0.42  0.33  0.42  1.0
  Hf  Hf1  1  0.42  0.45  0.72  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.39  0.07  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 3-coordinate geometry to one Hf(2) and two equivalent Br(1) atoms. The Hf(1)-Hf(2) bond length is 2.40 Å. There is one shorter (3.05 Å) and one longer (3.31 Å) Hf(1)-Br(1) bond length. In the second Hf site, Hf(2) is bonded in a 11-coordinate geometry to one Hf(1), four equivalent Hf(2), four equivalent Cu(1), and two equivalent Br(1) atoms. There are two shorter (3.17 Å) and two longer (3.29 Å) Hf(2)-Hf(2) bond lengths. There are a spread of Hf(2)-Cu(1) bond distances ranging from 2.96-3.36 Å. There is one shorter (3.05 Å) and one longer (3.31 Å) Hf(2)-Br(1) bond length. Cu(1) is bonded in a 2-coordinate geometry to four equivalent Hf(2) and two equivalent Br(1) atoms. There is one shorter (1.41 Å) and one longer (2.08 Å) Cu(1)-Br(1) bond length. Br(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and two equivalent Cu(1) atoms.