data_LaHfBi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfBi4
_chemical_formula_sum   'La1 Hf1 Bi4'
_cell_volume   190.56
_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
  La  La5  1  0.0  0.0  0.0  1.0
  Hf  Hf4  1  0.85  0.85  0.85  1.0
  Bi  Bi0  1  0.71  0.71  0.43  1.0
  Bi  Bi1  1  0.71  0.43  0.71  1.0
  Bi  Bi2  1  0.43  0.71  0.71  1.0
  Bi  Bi3  1  0.43  0.43  0.43  1.0

data_LaHfBi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   15.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHfBi4
_chemical_formula_sum   'La3 Hf3 Bi12'
_cell_volume   571.67
_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
  La  La0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.15  1.0
  Bi  Bi2  9  0.18  0.09  0.39  1.0
  Bi  Bi3  3  0.0  0.0  0.57  1.0

La Hf Bi Bi Bi Bi
LaHfBi4 crystallizes in the trigonal R3m space group. La(1) is bonded in a 4-coordinate geometry to one Hf(1), three equivalent Bi(1), and three equivalent Bi(2) atoms. The La(1)-Hf(1) bond length is 2.36 Å. All La(1)-Bi(1) bond lengths are 2.83 Å. All La(1)-Bi(2) bond lengths are 4.03 Å. Hf(1) is bonded in a 4-coordinate geometry to one La(1), three equivalent Bi(1), and three equivalent Bi(2) atoms. All Hf(1)-Bi(1) bond lengths are 3.10 Å. All Hf(1)-Bi(2) bond lengths are 3.98 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(2) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent Hf(1), and three equivalent Bi(1) atoms. All Bi(2)-Bi(1) bond lengths are 3.09 Å. In the second Bi site, Bi(1) is bonded in a 4-coordinate geometry to one La(1), one Hf(1), one Bi(2), and two equivalent Bi(1) atoms. Both Bi(1)-Bi(1) bond lengths are 1.78 Å.