data_Hf2ZrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrBi
_chemical_formula_sum   'Hf2 Zr1 Bi1'
_cell_volume   95.98
_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  Hf1  1  0.09  0.0  0.93  1.0
  Hf  Hf2  1  0.09  0.0  0.19  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.56  1.0

data_Hf2ZrBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrBi
_chemical_formula_sum   'Hf2 Zr1 Bi1'
_cell_volume   95.98
_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  0.09  0.0  0.19  1.0
  Hf  Hf1  1  0.09  0.0  0.93  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.0  0.56  1.0

Hf Hf Zr Bi
Hf2ZrBi crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Zr(1) and one Bi(1) atom. The Hf(1)-Zr(1) bond length is 0.70 Å. The Hf(1)-Bi(1) bond length is 3.40 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Zr(1) and one Bi(1) atom. The Hf(2)-Zr(1) bond length is 1.73 Å. The Hf(2)-Bi(1) bond length is 3.40 Å. Zr(1) is bonded in a distorted bent 150 degrees geometry to one Hf(1) and one Hf(2) atom. Bi(1) is bonded to one Hf(1), one Hf(2), and four equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing BiHf2Bi4 octahedra. The corner-sharing octahedra are not tilted. All Bi(1)-Bi(1) bond lengths are 3.27 Å.