The compound described by Nb3Fe is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a square co-planar geometry to eight equivalent Nb(2) and four equivalent Fe(1) atoms. In the second Nb site, Nb(2) is bonded to four equivalent Nb(1), four equivalent Nb(2), and four equivalent Fe(1) atoms to form NbNb8Fe4 cuboctahedra that share corners with twelve equivalent Nb(2)Nb8Fe4 cuboctahedra, edges with eight equivalent Nb(2)Nb8Fe4 cuboctahedra, edges with eight equivalent Fe(1)Nb12 cuboctahedra, faces with four equivalent Fe(1)Nb12 cuboctahedra, and faces with ten equivalent Nb(2)Nb8Fe4 cuboctahedra. Fe(1) is bonded to four equivalent Nb(1) and eight equivalent Nb(2) atoms to form FeNb12 cuboctahedra that share corners with four equivalent Fe(1)Nb12 cuboctahedra, edges with eight equivalent Fe(1)Nb12 cuboctahedra, edges with sixteen equivalent Nb(2)Nb8Fe4 cuboctahedra, faces with four equivalent Fe(1)Nb12 cuboctahedra, and faces with eight equivalent Nb(2)Nb8Fe4 cuboctahedra. is represented by the CIF file [CIF]
data_Nb3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.340
_cell_length_b   5.340
_cell_length_c   5.340
_cell_angle_alpha   138.394
_cell_angle_beta   138.394
_cell_angle_gamma   60.299
_symmetry_Int_Tables_number   1
_cell_volume   66.443
_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
  Nb  Nb0  1  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.750  0.250  0.500  1.0
  Nb  Nb2  1  0.250  0.750  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Nb3Fe is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a square co-planar geometry to eight equivalent Nb(2) and four equivalent Fe(1) atoms. In the second Nb site, Nb(2) is bonded to four equivalent Nb(1), four equivalent Nb(2), and four equivalent Fe(1) atoms to form NbNb8Fe4 cuboctahedra that share corners with twelve equivalent Nb(2)Nb8Fe4 cuboctahedra, edges with eight equivalent Nb(2)Nb8Fe4 cuboctahedra, edges with eight equivalent Fe(1)Nb12 cuboctahedra, faces with four equivalent Fe(1)Nb12 cuboctahedra, and faces with ten equivalent Nb(2)Nb8Fe4 cuboctahedra. Fe(1) is bonded to four equivalent Nb(1) and eight equivalent Nb(2) atoms to form FeNb12 cuboctahedra that share corners with four equivalent Fe(1)Nb12 cuboctahedra, edges with eight equivalent Fe(1)Nb12 cuboctahedra, edges with sixteen equivalent Nb(2)Nb8Fe4 cuboctahedra, faces with four equivalent Fe(1)Nb12 cuboctahedra, and faces with eight equivalent Nb(2)Nb8Fe4 cuboctahedra. is represented by the CIF file [CIF]
data_Nb3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.340
_cell_length_b   5.340
_cell_length_c   5.340
_cell_angle_alpha   138.394
_cell_angle_beta   138.394
_cell_angle_gamma   60.299
_symmetry_Int_Tables_number   1
_cell_volume   66.443
_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
  Nb  Nb0  1  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.750  0.250  0.500  1.0
  Nb  Nb2  1  0.250  0.750  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
[/CIF]
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