data_HfBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi3
_chemical_formula_sum   'Hf2 Bi6'
_cell_volume   238.02
_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  Hf6  1  0.1  0.1  0.1  1.0
  Hf  Hf7  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.55  0.0  0.1  1.0
  Bi  Bi1  1  0.65  0.0  0.1  1.0
  Bi  Bi2  1  0.1  0.55  0.0  1.0
  Bi  Bi3  1  0.1  0.65  0.0  1.0
  Bi  Bi4  1  0.0  0.1  0.65  1.0
  Bi  Bi5  1  0.0  0.1  0.55  1.0

data_HfBi3
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.76
_cell_length_b   8.76
_cell_length_c   10.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   HfBi3
_chemical_formula_sum   'Hf6 Bi18'
_cell_volume   714.06
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.1  1.0
  Bi  Bi2  9  -0.0  0.45  0.55  1.0
  Bi  Bi3  9  0.07  0.48  0.58  1.0

Hf Hf Bi Bi Bi Bi Bi Bi
Hf Hf Bi Bi Bi Bi Bi Bi 0 1 o o o 2 3 o o o 4 5 o o o 6 7 o o o 
HfBi3 crystallizes in the trigonal R3 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted tetrahedral geometry to one Hf(2) and three equivalent Bi(1) atoms. The Hf(1)-Hf(2) bond length is 1.06 Å. All Hf(1)-Bi(1) bond lengths are 2.86 Å. In the second Hf site, Hf(2) is bonded in a tetrahedral geometry to one Hf(1) and three equivalent Bi(2) atoms. All Hf(2)-Bi(2) bond lengths are 2.27 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a linear geometry to one Hf(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 0.61 Å. In the second Bi site, Bi(2) is bonded in a distorted linear geometry to one Hf(2) and one Bi(1) atom.