The compound described by Ni3Fe is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. Fe(1) is bonded to four equivalent Ni(1) and eight equivalent Ni(2) atoms to form FeNi12 cuboctahedra that share corners with two equivalent Fe(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Fe4Ni8 cuboctahedra, corners with eight equivalent Ni(2)Fe4Ni8 cuboctahedra, edges with six equivalent Fe(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with six equivalent Fe(1)Ni12 cuboctahedra, faces with six equivalent Ni(1)Fe4Ni8 cuboctahedra, and faces with eight equivalent Ni(2)Fe4Ni8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Fe(1) and eight equivalent Ni(2) atoms to form NiFe4Ni8 cuboctahedra that share corners with two equivalent Ni(1)Fe4Ni8 cuboctahedra, corners with eight equivalent Fe(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Fe4Ni8 cuboctahedra, edges with six equivalent Ni(1)Fe4Ni8 cuboctahedra, edges with twelve equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with six equivalent Fe(1)Ni12 cuboctahedra, faces with six equivalent Ni(1)Fe4Ni8 cuboctahedra, and faces with eight equivalent Ni(2)Fe4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Fe(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiFe4Ni8 cuboctahedra that share corners with four equivalent Fe(1)Ni12 cuboctahedra, corners with four equivalent Ni(1)Fe4Ni8 cuboctahedra, corners with ten equivalent Ni(2)Fe4Ni8 cuboctahedra, edges with six equivalent Fe(1)Ni12 cuboctahedra, edges with six equivalent Ni(1)Fe4Ni8 cuboctahedra, edges with six equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with four equivalent Fe(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Fe4Ni8 cuboctahedra, and faces with twelve equivalent Ni(2)Fe4Ni8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.033
_cell_length_b   4.313
_cell_length_c   4.969
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   86.430
_cell_formula_units_Z   2
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  0.500  0.333  0.500  1.0
  Fe  Fe1  1  0.000  0.667  0.000  1.0
  Ni  Ni2  1  0.000  0.672  0.500  1.0
  Ni  Ni3  1  0.500  0.328  0.000  1.0
  Ni  Ni4  1  0.500  0.832  0.747  1.0
  Ni  Ni5  1  0.000  0.168  0.247  1.0
  Ni  Ni6  1  0.000  0.168  0.753  1.0
  Ni  Ni7  1  0.500  0.832  0.253  1.0
[/CIF]
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The compound described by Ni3Fe is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. Fe(1) is bonded to four equivalent Ni(1) and eight equivalent Ni(2) atoms to form FeNi12 cuboctahedra that share corners with two equivalent Fe(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Fe4Ni8 cuboctahedra, corners with eight equivalent Ni(2)Fe4Ni8 cuboctahedra, edges with six equivalent Fe(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with six equivalent Fe(1)Ni12 cuboctahedra, faces with six equivalent Ni(1)Fe4Ni8 cuboctahedra, and faces with eight equivalent Ni(2)Fe4Ni8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Fe(1) and eight equivalent Ni(2) atoms to form NiFe4Ni8 cuboctahedra that share corners with two equivalent Ni(1)Fe4Ni8 cuboctahedra, corners with eight equivalent Fe(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Fe4Ni8 cuboctahedra, edges with six equivalent Ni(1)Fe4Ni8 cuboctahedra, edges with twelve equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with six equivalent Fe(1)Ni12 cuboctahedra, faces with six equivalent Ni(1)Fe4Ni8 cuboctahedra, and faces with eight equivalent Ni(2)Fe4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Fe(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiFe4Ni8 cuboctahedra that share corners with four equivalent Fe(1)Ni12 cuboctahedra, corners with four equivalent Ni(1)Fe4Ni8 cuboctahedra, corners with ten equivalent Ni(2)Fe4Ni8 cuboctahedra, edges with six equivalent Fe(1)Ni12 cuboctahedra, edges with six equivalent Ni(1)Fe4Ni8 cuboctahedra, edges with six equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with four equivalent Fe(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Fe4Ni8 cuboctahedra, and faces with twelve equivalent Ni(2)Fe4Ni8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.033
_cell_length_b   4.313
_cell_length_c   4.969
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   86.430
_cell_formula_units_Z   2
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  0.500  0.333  0.500  1.0
  Fe  Fe1  1  0.000  0.667  0.000  1.0
  Ni  Ni2  1  0.000  0.672  0.500  1.0
  Ni  Ni3  1  0.500  0.328  0.000  1.0
  Ni  Ni4  1  0.500  0.832  0.747  1.0
  Ni  Ni5  1  0.000  0.168  0.247  1.0
  Ni  Ni6  1  0.000  0.168  0.753  1.0
  Ni  Ni7  1  0.500  0.832  0.253  1.0
[/CIF]
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