data_Fe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.25
_cell_angle_alpha   146.3
_cell_angle_beta   132.16
_cell_angle_gamma   59.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Ni
_chemical_formula_sum   'Fe2 Ni1'
_cell_volume   31.26
_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
  Fe  Fe0  1  0.0  0.0  0.95  1.0
  Fe  Fe1  1  0.0  0.0  0.41  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Fe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.46
_cell_length_b   3.45
_cell_length_c   4.25
_cell_angle_alpha   113.92
_cell_angle_beta   106.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Ni
_chemical_formula_sum   'Fe2 Ni1'
_cell_volume   31.26
_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
  Fe  Fe0  1  0.05  0.05  0.05  1.0
  Fe  Fe1  1  0.59  0.59  0.59  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

Fe Fe Ni
NiFe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NiFe2 cluster. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Ni(1) atom. The Fe(1)-Ni(1) bond length is 0.20 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Ni(1) atom. The Fe(2)-Ni(1) bond length is 1.76 Å. Ni(1) is bonded in a single-bond geometry to one Fe(1) and one Fe(2) atom.