data_Hf5Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Bi
_chemical_formula_sum   'Hf5 Bi1'
_cell_volume   142.85
_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  Hf1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.09  0.09  0.09  1.0
  Hf  Hf3  1  0.21  0.09  0.21  1.0
  Hf  Hf4  1  0.21  0.21  0.09  1.0
  Hf  Hf5  1  0.09  0.21  0.21  1.0
  Bi  Bi0  1  0.22  0.22  0.22  1.0

data_Hf5Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   14.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf5Bi
_chemical_formula_sum   'Hf15 Bi3'
_cell_volume   428.55
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  9  0.08  0.04  0.83  1.0
  Hf  Hf1  3  0.0  0.0  0.0  1.0
  Hf  Hf2  3  0.0  0.0  0.91  1.0
  Bi  Bi3  3  0.0  0.0  0.78  1.0

Hf Hf Hf Hf Hf Bi
Hf Hf Hf Hf Hf Bi 0 1 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
Hf5Bi crystallizes in the trigonal R3m space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one Hf(2) and three equivalent Bi(1) atoms to form distorted corner-sharing HfHfBi3 tetrahedra. The Hf(1)-Hf(2) bond length is 1.26 Å. All Hf(1)-Bi(1) bond lengths are 3.74 Å. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to one Hf(1) and three equivalent Hf(3) atoms. All Hf(2)-Hf(3) bond lengths are 1.25 Å. In the third Hf site, Hf(3) is bonded in a 3-coordinate geometry to one Hf(2), two equivalent Hf(3), and one Bi(1) atom. Both Hf(3)-Hf(3) bond lengths are 0.72 Å. The Hf(3)-Bi(1) bond length is 0.88 Å. Bi(1) is bonded in a 3-coordinate geometry to three equivalent Hf(1) and three equivalent Hf(3) atoms.