data_Hf7Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf7Ni
_chemical_formula_sum   'Hf7 Ni1'
_cell_volume   167.6
_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  Hf0  1  0.19  0.19  0.0  1.0
  Hf  Hf1  1  0.19  0.0  0.19  1.0
  Hf  Hf2  1  0.38  0.19  0.19  1.0
  Hf  Hf3  1  0.0  0.19  0.19  1.0
  Hf  Hf4  1  0.19  0.38  0.19  1.0
  Hf  Hf5  1  0.19  0.19  0.38  1.0
  Hf  Hf6  1  0.38  0.38  0.38  1.0
  Ni  Ni7  1  0.0  0.0  0.0  1.0

data_Hf7Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   15.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf7Ni
_chemical_formula_sum   'Hf21 Ni3'
_cell_volume   502.81
_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  0.06  0.13  0.75  1.0
  Hf  Hf1  9  0.13  0.06  0.87  1.0
  Hf  Hf2  3  0.0  0.0  0.62  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Hf Hf Hf Hf Hf Hf Hf Ni
Hf7Ni crystallizes in the trigonal R3m space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 3-coordinate geometry to one Hf(3), two equivalent Hf(1), two equivalent Hf(2), and one Ni(1) atom. The Hf(1)-Hf(3) bond length is 3.16 Å. Both Hf(1)-Hf(1) bond lengths are 1.16 Å. Both Hf(1)-Hf(2) bond lengths are 2.02 Å. The Hf(1)-Ni(1) bond length is 2.02 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to one Hf(3), two equivalent Hf(1), two equivalent Hf(2), and one Ni(1) atom. The Hf(2)-Hf(3) bond length is 2.02 Å. Both Hf(2)-Hf(2) bond lengths are 1.16 Å. The Hf(2)-Ni(1) bond length is 3.16 Å. In the third Hf site, Hf(3) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Hf(2) atoms. Ni(1) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Hf(2) atoms.