data_HfFe4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe4Ni
_chemical_formula_sum   'Hf1 Fe4 Ni1'
_cell_volume   77.52
_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  Hf4  1  0.08  0.08  0.08  1.0
  Fe  Fe0  1  0.23  0.23  0.54  1.0
  Fe  Fe1  1  0.23  0.54  0.23  1.0
  Fe  Fe2  1  0.54  0.23  0.23  1.0
  Fe  Fe3  1  0.54  0.54  0.54  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

data_HfFe4Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfFe4Ni
_chemical_formula_sum   'Hf3 Fe12 Ni3'
_cell_volume   232.57
_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  0.92  1.0
  Fe  Fe1  9  0.1  0.21  0.67  1.0
  Fe  Fe2  3  0.0  0.0  0.46  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Hf Fe Fe Fe Fe Ni
HfFe4Ni crystallizes in the trigonal R3m space group. Hf(1) is bonded in a single-bond geometry to three equivalent Fe(1), three equivalent Fe(2), and one Ni(1) atom. All Hf(1)-Fe(1) bond lengths are 2.11 Å. All Hf(1)-Fe(2) bond lengths are 3.15 Å. The Hf(1)-Ni(1) bond length is 0.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Hf(1), two equivalent Fe(1), three equivalent Fe(2), and one Ni(1) atom. Both Fe(1)-Fe(1) bond lengths are 1.47 Å. There is one shorter (2.55 Å) and two longer (2.87 Å) Fe(1)-Fe(2) bond lengths. The Fe(1)-Ni(1) bond length is 1.91 Å. In the second Fe site, Fe(2) is bonded in a 15-coordinate geometry to three equivalent Hf(1), nine equivalent Fe(1), and three equivalent Ni(1) atoms. All Fe(2)-Ni(1) bond lengths are 3.15 Å. Ni(1) is bonded in a single-bond geometry to one Hf(1), three equivalent Fe(1), and three equivalent Fe(2) atoms.