The structure described by Ni3Fe is alpha La-derived structured and crystallizes in the trigonal R-3m space group. Fe(1) is bonded to six equivalent Fe(1) and six equivalent Ni(1) atoms to form FeFe6Ni6 cuboctahedra that share corners with six equivalent Fe(1)Fe6Ni6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Fe(1)Fe6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Fe(1), three equivalent Ni(2), and six equivalent Ni(1) atoms to form NiFe3Ni9 cuboctahedra that share corners with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Fe(1)Fe6Ni6 cuboctahedra, faces with six equivalent Ni(1)Fe3Ni9 cuboctahedra, and faces with six equivalent Ni(2)Ni12 cuboctahedra. In the second Ni site, Ni(2) is bonded to six equivalent Ni(1) and six equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with six equivalent Fe(1)Fe6Ni6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Ni(2)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra. is represented by the CIF card [CIF]
data_FeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.298
_cell_length_b   8.298
_cell_length_c   8.298
_cell_angle_alpha   17.318
_cell_angle_beta   17.318
_cell_angle_gamma   17.318
_symmetry_Int_Tables_number   1
_cell_volume   44.188
_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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.250  0.250  0.250  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.750  0.750  0.750  1.0
[/CIF]
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The structure described by Ni3Fe is alpha La-derived structured and crystallizes in the trigonal R-3m space group. Fe(1) is bonded to six equivalent Fe(1) and six equivalent Ni(1) atoms to form FeFe6Ni6 cuboctahedra that share corners with six equivalent Fe(1)Fe6Ni6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Fe(1)Fe6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Fe(1), three equivalent Ni(2), and six equivalent Ni(1) atoms to form NiFe3Ni9 cuboctahedra that share corners with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Fe(1)Fe6Ni6 cuboctahedra, faces with six equivalent Ni(1)Fe3Ni9 cuboctahedra, and faces with six equivalent Ni(2)Ni12 cuboctahedra. In the second Ni site, Ni(2) is bonded to six equivalent Ni(1) and six equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with six equivalent Fe(1)Fe6Ni6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Ni(2)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra. is represented by the CIF card [CIF]
data_FeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.298
_cell_length_b   8.298
_cell_length_c   8.298
_cell_angle_alpha   17.318
_cell_angle_beta   17.318
_cell_angle_gamma   17.318
_symmetry_Int_Tables_number   1
_cell_volume   44.188
_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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.250  0.250  0.250  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.750  0.750  0.750  1.0
[/CIF]
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