data_Hf2ZrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrBi
_chemical_formula_sum   'Hf2 Zr1 Bi1'
_cell_volume   91.36
_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  0.79  0.79  0.79  1.0
  Hf  Hf2  1  0.36  0.36  0.36  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.57  0.57  0.57  1.0

data_Hf2ZrBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2ZrBi
_chemical_formula_sum   'Hf6 Zr3 Bi3'
_cell_volume   274.07
_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  3  0.0  0.0  0.21  1.0
  Hf  Hf1  3  0.0  0.0  0.64  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.43  1.0

Hf Hf Zr Bi
Hf2ZrBi is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to four equivalent Zr(1) and four equivalent Bi(1) atoms. There is one shorter (2.63 Å) and three longer (3.28 Å) Hf(1)-Zr(1) bond lengths. There is one shorter (2.63 Å) and three longer (3.28 Å) Hf(1)-Bi(1) bond lengths. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to three equivalent Zr(1) and four equivalent Bi(1) atoms. All Hf(2)-Zr(1) bond lengths are 2.94 Å. There is one shorter (2.63 Å) and three longer (3.28 Å) Hf(2)-Bi(1) bond lengths. Zr(1) is bonded in a 10-coordinate geometry to three equivalent Hf(2), four equivalent Hf(1), and three equivalent Bi(1) atoms. All Zr(1)-Bi(1) bond lengths are 3.13 Å. Bi(1) is bonded in a distorted linear geometry to four equivalent Hf(1), four equivalent Hf(2), and three equivalent Zr(1) atoms.