data_HfFeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   148.63
_cell_angle_beta   148.63
_cell_angle_gamma   44.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFeBr
_chemical_formula_sum   'Hf1 Fe1 Br1'
_cell_volume   56.42
_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  0.0  0.37  1.0
  Fe  Fe1  1  0.0  0.0  0.53  1.0
  Br  Br0  1  0.0  0.0  0.07  1.0

data_HfFeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   112.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfFeBr
_chemical_formula_sum   'Hf2 Fe2 Br2'
_cell_volume   112.85
_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  2  0.0  0.0  0.63  1.0
  Fe  Fe1  2  0.0  0.0  0.47  1.0
  Br  Br2  2  0.0  0.0  0.93  1.0

Hf Fe Br
Hf Fe Br 0 1 o o o 0 2 o o o 
HfFeBr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two HfFeBr clusters. Hf(1) is bonded in a linear geometry to one Fe(1) and one Br(1) atom. The Hf(1)-Fe(1) bond length is 0.94 Å. The Hf(1)-Br(1) bond length is 1.81 Å. Fe(1) is bonded in a single-bond geometry to one Hf(1) atom. Br(1) is bonded in a single-bond geometry to one Hf(1) atom.