data_Hf2CrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.54
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   91.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrBi
_chemical_formula_sum   'Hf2 Cr1 Bi1'
_cell_volume   80.85
_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  0.68  0.77  0.45  1.0
  Hf  Hf3  1  0.69  0.77  1.0  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.91  0.0  0.22  1.0

data_Hf2CrBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.55
_cell_length_c   6.45
_cell_angle_alpha   91.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrBi
_chemical_formula_sum   'Hf2 Cr1 Bi1'
_cell_volume   80.85
_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  0.23  0.31  0.0  1.0
  Hf  Hf1  1  0.23  0.32  0.55  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.09  0.78  1.0

Hf Hf Cr Bi
Hf Hf Cr Bi 0 3 o + o 1 2 + + + 2 3 - o o 
Hf2CrBi crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hf2CrBi cluster. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Bi(1) atom. The Hf(1)-Bi(1) bond length is 1.88 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Cr(1) and one Bi(1) atom. The Hf(2)-Cr(1) bond length is 1.37 Å. The Hf(2)-Bi(1) bond length is 1.83 Å. Cr(1) is bonded in a 2-coordinate geometry to one Hf(2) and one Bi(1) atom. The Cr(1)-Bi(1) bond length is 1.47 Å. Bi(1) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(2), and one Cr(1) atom.