data_HfNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19
_cell_length_b   8.19
_cell_length_c   8.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi2
_chemical_formula_sum   'Hf8 Ni16'
_cell_volume   388.09
_cell_formula_units_Z   8
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  Hf0  1  0.41  0.41  0.41  1.0
  Hf  Hf1  1  0.96  0.96  0.41  1.0
  Hf  Hf2  1  0.96  0.41  0.96  1.0
  Hf  Hf3  1  0.41  0.96  0.96  1.0
  Hf  Hf4  1  0.07  0.07  0.07  1.0
  Hf  Hf5  1  0.51  0.51  0.07  1.0
  Hf  Hf6  1  0.51  0.07  0.51  1.0
  Hf  Hf7  1  0.07  0.51  0.51  1.0
  Ni  Ni8  1  0.45  0.34  0.34  1.0
  Ni  Ni9  1  0.34  0.45  0.34  1.0
  Ni  Ni10  1  0.34  0.34  0.45  1.0
  Ni  Ni11  1  0.45  0.45  0.45  1.0
  Ni  Ni12  1  0.79  0.79  0.44  1.0
  Ni  Ni13  1  0.79  0.44  0.79  1.0
  Ni  Ni14  1  0.44  0.79  0.79  1.0
  Ni  Ni15  1  0.14  0.79  0.79  1.0
  Ni  Ni16  1  0.79  0.14  0.79  1.0
  Ni  Ni17  1  0.79  0.79  0.14  1.0
  Ni  Ni18  1  0.68  0.68  0.04  1.0
  Ni  Ni19  1  0.68  0.04  0.68  1.0
  Ni  Ni20  1  0.04  0.68  0.68  1.0
  Ni  Ni21  1  0.33  0.68  0.68  1.0
  Ni  Ni22  1  0.68  0.33  0.68  1.0
  Ni  Ni23  1  0.68  0.68  0.33  1.0

data_HfNi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.19
_cell_length_b   8.19
_cell_length_c   20.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfNi2
_chemical_formula_sum   'Hf24 Ni48'
_cell_volume   1164.27
_cell_formula_units_Z   24
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  0.04  0.52  0.56  1.0
  Hf  Hf1  9  0.19  0.37  0.3  1.0
  Hf  Hf2  3  0.0  0.0  0.59  1.0
  Hf  Hf3  3  0.0  0.0  0.93  1.0
  Ni  Ni4  9  0.04  0.07  0.62  1.0
  Ni  Ni5  9  0.1  0.55  0.86  1.0
  Ni  Ni6  9  0.1  0.55  0.76  1.0
  Ni  Ni7  9  0.22  0.43  0.1  1.0
  Ni  Ni8  9  0.22  0.43  0.99  1.0
  Ni  Ni9  3  0.0  0.0  0.55  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni
Hf Hf Hf Hf Hf Hf Hf Hf Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 10 o o o 0 9 o o o 0 8 o o o 0 11 o o o 0 5 o o o 0 6 o o o 0 7 o o o 1 12 o o o 1 20 + o o 1 19 o + o 1 4 + + o 2 4 + o + 2 13 o o o 2 18 o o + 2 20 + o o 3 14 o o o 3 4 o + + 3 18 o o + 3 19 o + o 5 9 o o o 5 8 o o o 5 13 o o - 5 14 o o - 5 18 o o o 6 14 o - o 6 10 o o o 6 12 o - o 6 19 o o o 6 8 o o o 7 13 - o o 7 12 - o o 7 10 o o o 7 9 o o o 7 20 o o o 8 10 o o o 8 9 o o o 9 10 o o o 12 23 o o o 12 17 o o o 13 22 o o o 13 16 o o o 14 21 o o o 14 15 o o o 15 21 o o o 15 20 o o o 16 22 o o o 16 19 o o o 17 23 o o o 17 18 o o o 18 23 o o o 19 22 o o o 20 21 o o o 
HfNi2 crystallizes in the trigonal R3m space group. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to one Ni(2) and three equivalent Ni(1) atoms. The Hf(1)-Ni(2) bond length is 0.82 Å. All Hf(1)-Ni(1) bond lengths are 0.77 Å. In the second Hf site, Hf(2) is bonded in a distorted rectangular see-saw-like geometry to one Hf(3), one Ni(3), and two equivalent Ni(5) atoms. The Hf(2)-Hf(3) bond length is 2.27 Å. The Hf(2)-Ni(3) bond length is 2.31 Å. Both Hf(2)-Ni(5) bond lengths are 2.35 Å. In the third Hf site, Hf(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf(2) atoms. In the fourth Hf site, Hf(4) is bonded in a 5-coordinate geometry to one Ni(5), two equivalent Ni(1), and two equivalent Ni(3) atoms. The Hf(4)-Ni(5) bond length is 2.31 Å. Both Hf(4)-Ni(1) bond lengths are 1.92 Å. Both Hf(4)-Ni(3) bond lengths are 2.35 Å. There are six inequivalent Ni sites. In the first Ni site, Ni(5) is bonded in a 3-coordinate geometry to one Hf(4), two equivalent Hf(2), and one Ni(4) atom. The Ni(5)-Ni(4) bond length is 2.11 Å. In the second Ni site, Ni(6) is bonded in a 2-coordinate geometry to one Ni(3) and one Ni(4) atom. The Ni(6)-Ni(3) bond length is 2.11 Å. The Ni(6)-Ni(4) bond length is 1.40 Å. In the third Ni site, Ni(1) is bonded in a single-bond geometry to one Hf(1) and two equivalent Hf(4) atoms. In the fourth Ni site, Ni(2) is bonded in a single-bond geometry to one Hf(1) atom. In the fifth Ni site, Ni(3) is bonded in a 3-coordinate geometry to one Hf(2), two equivalent Hf(4), and one Ni(6) atom. In the sixth Ni site, Ni(4) is bonded in a 2-coordinate geometry to one Ni(5) and one Ni(6) atom.