The structure described by Hf3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to eight equivalent Hf(1) and four equivalent Bi(1) atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Hf8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hf12 cuboctahedra; edges with twelve equivalent Hf(1)Hf8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Hf8Bi4 cuboctahedra. In the second Hf site, Hf(1) is bonded to eight Hf(1,1) and four equivalent Bi(1) atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Hf8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hf12 cuboctahedra; edges with twelve Hf(1,1)Hf8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Hf8Bi4 cuboctahedra. Bi(1) is bonded to twelve Hf(1,1) atoms to form BiHf12 cuboctahedra that share corners with six equivalent Bi(1)Hf12 cuboctahedra; corners with twelve Hf(1,1)Hf8Bi4 cuboctahedra; edges with eighteen Hf(1,1)Hf8Bi4 cuboctahedra; faces with eight equivalent Bi(1)Hf12 cuboctahedra; and faces with twelve Hf(1,1)Hf8Bi4 cuboctahedra. is represented by the CIF file [CIF]
data_Hf3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.329
_cell_length_b   6.329
_cell_length_c   5.235
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   181.573
_cell_formula_units_Z   2
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  0.162  0.324  0.250  1.0
  Hf  Hf1  1  0.676  0.838  0.250  1.0
  Hf  Hf2  1  0.162  0.838  0.250  1.0
  Hf  Hf3  1  0.838  0.676  0.750  1.0
  Hf  Hf4  1  0.324  0.162  0.750  1.0
  Hf  Hf5  1  0.838  0.162  0.750  1.0
  Bi  Bi6  1  0.333  0.667  0.750  1.0
  Bi  Bi7  1  0.667  0.333  0.250  1.0
[/CIF]
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The structure described by Hf3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to eight equivalent Hf(1) and four equivalent Bi(1) atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Hf8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hf12 cuboctahedra; edges with twelve equivalent Hf(1)Hf8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Hf8Bi4 cuboctahedra. In the second Hf site, Hf(1) is bonded to eight Hf(1,1) and four equivalent Bi(1) atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Hf8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hf12 cuboctahedra; edges with twelve Hf(1,1)Hf8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Hf8Bi4 cuboctahedra. Bi(1) is bonded to twelve Hf(1,1) atoms to form BiHf12 cuboctahedra that share corners with six equivalent Bi(1)Hf12 cuboctahedra; corners with twelve Hf(1,1)Hf8Bi4 cuboctahedra; edges with eighteen Hf(1,1)Hf8Bi4 cuboctahedra; faces with eight equivalent Bi(1)Hf12 cuboctahedra; and faces with twelve Hf(1,1)Hf8Bi4 cuboctahedra. is represented by the CIF file [CIF]
data_Hf3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.329
_cell_length_b   6.329
_cell_length_c   5.235
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   181.573
_cell_formula_units_Z   2
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  0.162  0.324  0.250  1.0
  Hf  Hf1  1  0.676  0.838  0.250  1.0
  Hf  Hf2  1  0.162  0.838  0.250  1.0
  Hf  Hf3  1  0.838  0.676  0.750  1.0
  Hf  Hf4  1  0.324  0.162  0.750  1.0
  Hf  Hf5  1  0.838  0.162  0.750  1.0
  Bi  Bi6  1  0.333  0.667  0.750  1.0
  Bi  Bi7  1  0.667  0.333  0.250  1.0
[/CIF]
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