data_HfBi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   11.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi2Sb
_chemical_formula_sum   'Hf1 Bi2 Sb1'
_cell_volume   113.85
_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  0.0  0.0  0.51  1.0
  Bi  Bi0  1  0.11  0.0  0.19  1.0
  Bi  Bi1  1  0.11  0.0  0.83  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_HfBi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   11.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi2Sb
_chemical_formula_sum   'Hf1 Bi2 Sb1'
_cell_volume   113.85
_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  0.0  0.0  0.51  1.0
  Bi  Bi1  1  0.11  0.0  0.19  1.0
  Bi  Bi2  1  0.11  0.0  0.83  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

Hf Bi Bi Sb
HfBi2Sb crystallizes in the triclinic P1 space group. Hf(1) is bonded to four equivalent Hf(1), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing HfHf4Bi2 octahedra. The corner-sharing octahedra are not tilted. All Hf(1)-Hf(1) bond lengths are 3.23 Å. The Hf(1)-Bi(1) bond length is 3.58 Å. The Hf(1)-Bi(2) bond length is 3.58 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 2-coordinate geometry to one Hf(1) and one Sb(1) atom. The Bi(1)-Sb(1) bond length is 2.08 Å. In the second Bi site, Bi(2) is bonded in a 1-coordinate geometry to one Hf(1) and one Sb(1) atom. The Bi(2)-Sb(1) bond length is 1.86 Å. Sb(1) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one Bi(2) atom.