data_Hf2ZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   3.16
_cell_angle_alpha   105.31
_cell_angle_beta   105.31
_cell_angle_gamma   113.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZnBr
_chemical_formula_sum   'Hf2 Zn1 Br1'
_cell_volume   82.52
_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  0.81  0.63  0.39  1.0
  Hf  Hf2  1  0.81  0.37  0.39  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.13  0.0  0.0  1.0

data_Hf2ZnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.5
_cell_length_c   5.69
_cell_angle_alpha   118.41
_cell_angle_beta   105.31
_cell_angle_gamma   91.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZnBr
_chemical_formula_sum   'Hf2 Zn1 Br1'
_cell_volume   82.52
_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  0.01  0.63  0.44  1.0
  Hf  Hf1  1  0.76  0.37  0.18  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  -0.0  0.0  0.13  1.0

Hf Hf Zn Br
Hf Hf Zn Br 0 1 o o o 2 3 o o o 
Hf2ZnBr crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to one Hf(2), two equivalent Zn(1), and one Br(1) atom. The Hf(1)-Hf(2) bond length is 1.44 Å. There is one shorter (2.08 Å) and one longer (2.73 Å) Hf(1)-Zn(1) bond length. The Hf(1)-Br(1) bond length is 2.13 Å. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to one Hf(1), one Zn(1), and one Br(1) atom. The Hf(2)-Zn(1) bond length is 2.89 Å. The Hf(2)-Br(1) bond length is 3.24 Å. Zn(1) is bonded in a single-bond geometry to one Hf(2), two equivalent Hf(1), and one Br(1) atom. The Zn(1)-Br(1) bond length is 0.76 Å. Br(1) is bonded in a single-bond geometry to one Hf(1), one Hf(2), and one Zn(1) atom.