data_Hf2ZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   122.36
_cell_angle_beta   122.36
_cell_angle_gamma   85.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZnBr
_chemical_formula_sum   'Hf2 Zn1 Br1'
_cell_volume   77.68
_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  0.0  0.34  0.78  1.0
  Hf  Hf2  1  0.34  0.0  0.78  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.55  1.0

data_Hf2ZnBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   132.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ZnBr
_chemical_formula_sum   'Hf4 Zn2 Br2'
_cell_volume   155.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.33  0.33  0.44  1.0
  Zn  Zn1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.55  1.0

Hf Hf Zn Br
Hf Hf Zn Br 0 3 o o o 0 2 o o + 0 2 o + + 1 3 o o o 1 2 + o + 1 2 o o + 2 3 o o - 2 3 o o o 
Hf2ZnBr crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to two equivalent Zn(1) and one Br(1) atom. There is one shorter (2.41 Å) and one longer (2.78 Å) Hf(1)-Zn(1) bond length. The Hf(1)-Br(1) bond length is 1.40 Å. Zn(1) is bonded in a 6-coordinate geometry to four equivalent Hf(1) and two equivalent Br(1) atoms. There is one shorter (2.18 Å) and one longer (2.67 Å) Zn(1)-Br(1) bond length. Br(1) is bonded in a distorted water-like geometry to two equivalent Hf(1) and two equivalent Zn(1) atoms.