The material described by Ni3Fe is alpha La-derived structured and crystallizes in the tetragonal I4/mmm 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 four equivalent Fe(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Fe4Ni8 cuboctahedra, edges with eight equivalent Fe(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with four 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 four equivalent Ni(1)Fe4Ni8 cuboctahedra, corners with eight equivalent Fe(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Fe4Ni8 cuboctahedra, edges with sixteen equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with four equivalent Ni(1)Fe4Ni8 cuboctahedra, faces with six equivalent Fe(1)Ni12 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 twelve equivalent Ni(2)Fe4Ni8 cuboctahedra, edges with eight equivalent Fe(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Fe4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with four equivalent Fe(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Fe4Ni8 cuboctahedra, and faces with ten equivalent Ni(2)Fe4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_FeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.333
_cell_length_b   4.333
_cell_length_c   4.333
_cell_angle_alpha   131.865
_cell_angle_beta   131.865
_cell_angle_gamma   70.443
_symmetry_Int_Tables_number   1
_cell_volume   44.205
_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  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.750  0.250  0.500  1.0
  Ni  Ni3  1  0.250  0.750  0.500  1.0
[/CIF]
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The material described by Ni3Fe is alpha La-derived structured and crystallizes in the tetragonal I4/mmm 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 four equivalent Fe(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Fe4Ni8 cuboctahedra, edges with eight equivalent Fe(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with four 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 four equivalent Ni(1)Fe4Ni8 cuboctahedra, corners with eight equivalent Fe(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Fe4Ni8 cuboctahedra, edges with sixteen equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with four equivalent Ni(1)Fe4Ni8 cuboctahedra, faces with six equivalent Fe(1)Ni12 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 twelve equivalent Ni(2)Fe4Ni8 cuboctahedra, edges with eight equivalent Fe(1)Ni12 cuboctahedra, edges with eight equivalent Ni(1)Fe4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Fe4Ni8 cuboctahedra, faces with four equivalent Fe(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Fe4Ni8 cuboctahedra, and faces with ten equivalent Ni(2)Fe4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_FeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.333
_cell_length_b   4.333
_cell_length_c   4.333
_cell_angle_alpha   131.865
_cell_angle_beta   131.865
_cell_angle_gamma   70.443
_symmetry_Int_Tables_number   1
_cell_volume   44.205
_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  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.750  0.250  0.500  1.0
  Ni  Ni3  1  0.250  0.750  0.500  1.0
[/CIF]
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