The material described by Fe3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to eight Fe(1,1,1) and four equivalent Sb(1) atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Sb4 cuboctahedra; edges with six equivalent Sb(1)Fe12 cuboctahedra; edges with twelve Fe(1,1,1)Fe8Sb4 cuboctahedra; faces with four equivalent Sb(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Fe8Sb4 cuboctahedra. In the second Fe site, Fe(1) is bonded to eight equivalent Fe(1) and four equivalent Sb(1) atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Sb4 cuboctahedra; edges with six equivalent Sb(1)Fe12 cuboctahedra; edges with twelve equivalent Fe(1)Fe8Sb4 cuboctahedra; faces with four equivalent Sb(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Fe8Sb4 cuboctahedra. In the third Fe site, Fe(1) is bonded to eight equivalent Fe(1) and four equivalent Sb(1) atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Sb4 cuboctahedra; edges with six equivalent Sb(1)Fe12 cuboctahedra; edges with twelve equivalent Fe(1)Fe8Sb4 cuboctahedra; faces with four equivalent Sb(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Fe8Sb4 cuboctahedra. Sb(1) is bonded to twelve Fe(1,1,1) atoms to form SbFe12 cuboctahedra that share corners with six equivalent Sb(1)Fe12 cuboctahedra; corners with twelve Fe(1,1)Fe8Sb4 cuboctahedra; edges with eighteen Fe(1,1,1)Fe8Sb4 cuboctahedra; faces with eight equivalent Sb(1)Fe12 cuboctahedra; and faces with twelve Fe(1,1,1)Fe8Sb4 cuboctahedra. is represented by the CIF card [CIF]
data_Fe3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.494
_cell_length_b   5.494
_cell_length_c   4.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   113.950
_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  0.152  0.304  0.250  1.0
  Fe  Fe1  1  0.696  0.848  0.250  1.0
  Fe  Fe2  1  0.152  0.848  0.250  1.0
  Fe  Fe3  1  0.848  0.696  0.750  1.0
  Fe  Fe4  1  0.304  0.152  0.750  1.0
  Fe  Fe5  1  0.848  0.152  0.750  1.0
  Sb  Sb6  1  0.333  0.667  0.750  1.0
  Sb  Sb7  1  0.667  0.333  0.250  1.0
[/CIF]
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The material described by Fe3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to eight Fe(1,1,1) and four equivalent Sb(1) atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Sb4 cuboctahedra; edges with six equivalent Sb(1)Fe12 cuboctahedra; edges with twelve Fe(1,1,1)Fe8Sb4 cuboctahedra; faces with four equivalent Sb(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Fe8Sb4 cuboctahedra. In the second Fe site, Fe(1) is bonded to eight equivalent Fe(1) and four equivalent Sb(1) atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Sb4 cuboctahedra; edges with six equivalent Sb(1)Fe12 cuboctahedra; edges with twelve equivalent Fe(1)Fe8Sb4 cuboctahedra; faces with four equivalent Sb(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Fe8Sb4 cuboctahedra. In the third Fe site, Fe(1) is bonded to eight equivalent Fe(1) and four equivalent Sb(1) atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Fe8Sb4 cuboctahedra; edges with six equivalent Sb(1)Fe12 cuboctahedra; edges with twelve equivalent Fe(1)Fe8Sb4 cuboctahedra; faces with four equivalent Sb(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Fe8Sb4 cuboctahedra. Sb(1) is bonded to twelve Fe(1,1,1) atoms to form SbFe12 cuboctahedra that share corners with six equivalent Sb(1)Fe12 cuboctahedra; corners with twelve Fe(1,1)Fe8Sb4 cuboctahedra; edges with eighteen Fe(1,1,1)Fe8Sb4 cuboctahedra; faces with eight equivalent Sb(1)Fe12 cuboctahedra; and faces with twelve Fe(1,1,1)Fe8Sb4 cuboctahedra. is represented by the CIF card [CIF]
data_Fe3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.494
_cell_length_b   5.494
_cell_length_c   4.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   113.950
_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  0.152  0.304  0.250  1.0
  Fe  Fe1  1  0.696  0.848  0.250  1.0
  Fe  Fe2  1  0.152  0.848  0.250  1.0
  Fe  Fe3  1  0.848  0.696  0.750  1.0
  Fe  Fe4  1  0.304  0.152  0.750  1.0
  Fe  Fe5  1  0.848  0.152  0.750  1.0
  Sb  Sb6  1  0.333  0.667  0.750  1.0
  Sb  Sb7  1  0.667  0.333  0.250  1.0
[/CIF]
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