data_BaHfCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   127.38
_cell_angle_beta   127.38
_cell_angle_gamma   77.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfCo2
_chemical_formula_sum   'Ba1 Hf1 Co2'
_cell_volume   78.05
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.0  0.0  0.92  1.0
  Co  Co1  1  0.23  0.0  0.96  1.0
  Co  Co2  1  0.0  0.23  0.96  1.0

data_BaHfCo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   128.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHfCo2
_chemical_formula_sum   'Ba2 Hf2 Co4'
_cell_volume   156.1
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.92  1.0
  Co  Co2  4  0.38  0.38  0.73  1.0

Ba Hf Co Co
BaHfCo2 is Copper structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaHfCo2 clusters. Ba(1) is bonded in a single-bond geometry to one Hf(1) atom. The Ba(1)-Hf(1) bond length is 0.40 Å. Hf(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Co(1) atoms. Both Hf(1)-Co(1) bond lengths are 1.05 Å. Co(1) is bonded in a single-bond geometry to one Hf(1) atom.