data_Hf2InBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.39
_cell_length_b   10.39
_cell_length_c   10.39
_cell_angle_alpha   18.09
_cell_angle_beta   18.09
_cell_angle_gamma   18.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2InBi
_chemical_formula_sum   'Hf2 In1 Bi1'
_cell_volume   94.55
_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  0.0  0.0  0.96  1.0
  Hf  Hf2  1  0.0  0.0  0.7  1.0
  In  In3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.33  1.0

data_Hf2InBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.66
_cell_length_b   3.27
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2InBi
_chemical_formula_sum   'Hf4 In2 Bi2'
_cell_volume   189.09
_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  0.04  1.0
  Hf  Hf1  2  0.0  0.0  0.3  1.0
  In  In2  2  0.0  0.0  0.0  1.0
  Bi  Bi3  2  0.0  0.0  0.67  1.0

Hf Hf In Bi
Hf2InBi crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2) and one In(1) atom. The Hf(1)-Hf(2) bond length is 2.68 Å. The Hf(1)-In(1) bond length is 0.40 Å. In the second Hf site, Hf(2) is bonded to one Hf(1), six equivalent Hf(2), and one Bi(1) atom to form distorted HfHf7Bi hexagonal bipyramids that share corners with six equivalent Hf(2)Hf7Bi hexagonal bipyramids, edges with six equivalent Bi(1)HfInBi6 hexagonal bipyramids, and edges with twelve equivalent Hf(2)Hf7Bi hexagonal bipyramids. All Hf(2)-Hf(2) bond lengths are 3.27 Å. The Hf(2)-Bi(1) bond length is 3.86 Å. In(1) is bonded in a single-bond geometry to one Hf(1) and one Bi(1) atom. The In(1)-Bi(1) bond length is 3.45 Å. Bi(1) is bonded to one Hf(2), one In(1), and six equivalent Bi(1) atoms to form distorted BiHfInBi6 hexagonal bipyramids that share corners with six equivalent Bi(1)HfInBi6 hexagonal bipyramids, edges with six equivalent Hf(2)Hf7Bi hexagonal bipyramids, and edges with twelve equivalent Bi(1)HfInBi6 hexagonal bipyramids. All Bi(1)-Bi(1) bond lengths are 3.27 Å.