data_HfCo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCo2Br
_chemical_formula_sum   'Hf1 Co2 Br1'
_cell_volume   64.88
_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  Hf3  1  0.0  0.0  0.97  1.0
  Co  Co1  1  0.65  0.65  0.67  1.0
  Co  Co2  1  0.65  0.65  0.27  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_HfCo2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfCo2Br
_chemical_formula_sum   'Hf2 Co4 Br2'
_cell_volume   129.77
_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  0.97  1.0
  Co  Co1  2  0.15  0.5  0.27  1.0
  Co  Co2  2  0.15  0.5  0.67  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Hf Co Co Br
Hf Co Co Br 0 3 o o + 0 1 - - o 0 2 - - + 1 2 o o o 1 3 + + + 2 3 + + o 
HfCo2Br crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two HfCo2Br clusters. Hf(1) is bonded in a single-bond geometry to one Co(1) and one Br(1) atom. The Hf(1)-Co(1) bond length is 2.39 Å. The Hf(1)-Br(1) bond length is 0.18 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one Hf(1) atom. In the second Co site, Co(2) is bonded in a distorted single-bond geometry to one Br(1) atom. The Co(2)-Br(1) bond length is 2.27 Å. Br(1) is bonded in a single-bond geometry to one Hf(1) and one Co(2) atom.