data_HfReNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87
_cell_length_b   8.87
_cell_length_c   8.87
_cell_angle_alpha   17.98
_cell_angle_beta   17.98
_cell_angle_gamma   17.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReNi2
_chemical_formula_sum   'Hf1 Re1 Ni2'
_cell_volume   58.03
_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  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.08  1.0
  Ni  Ni1  1  0.0  0.0  0.42  1.0
  Ni  Ni2  1  0.0  0.0  0.75  1.0

data_HfReNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   2.77
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   100.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfReNi2
_chemical_formula_sum   'Hf2 Re2 Ni4'
_cell_volume   116.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.92  1.0
  Ni  Ni2  2  0.0  0.0  0.25  1.0
  Ni  Ni3  2  0.0  0.0  0.58  1.0

Hf Re Ni Ni
Hf Re Ni Ni 0 1 o o o 0 3 o o - 1 2 o o o 1 3 o o - 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
HfReNi2 crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to one Re(1) and one Ni(2) atom. The Hf(1)-Re(1) bond length is 0.74 Å. The Hf(1)-Ni(2) bond length is 2.24 Å. Re(1) is bonded in a single-bond geometry to one Hf(1) and one Ni(1) atom. The Re(1)-Ni(1) bond length is 2.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Re(1), one Ni(2), and six equivalent Ni(1) atoms to form a mixture of edge and corner-sharing NiReNi7 hexagonal bipyramids. The Ni(1)-Ni(2) bond length is 2.90 Å. All Ni(1)-Ni(1) bond lengths are 2.77 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Hf(1) and one Ni(1) atom.