data_Hf2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   141.38
_cell_angle_beta   141.38
_cell_angle_gamma   55.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2IrBr
_chemical_formula_sum   'Hf2 Ir1 Br1'
_cell_volume   77.53
_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  0.94  0.0  0.59  1.0
  Hf  Hf2  1  0.0  0.0  0.17  1.0
  Ir  Ir3  1  0.0  0.94  0.59  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Hf2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   5.85
_cell_angle_alpha   109.31
_cell_angle_beta   109.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2IrBr
_chemical_formula_sum   'Hf2 Ir1 Br1'
_cell_volume   77.53
_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  0.41  0.0  0.35  1.0
  Hf  Hf1  1  0.83  0.0  0.83  1.0
  Ir  Ir2  1  0.35  0.94  0.35  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Hf Hf Ir Br
Hf Hf Ir Br 0 2 + - o 1 3 o o o 
HfIrHfBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hafnium;iridium molecule and one HfBr cluster. In the HfBr cluster, Hf(2) is bonded in a single-bond geometry to one Br(1) atom. The Hf(2)-Br(1) bond length is 1.01 Å. Br(1) is bonded in a single-bond geometry to one Hf(2) atom.