The material described by Sm(Fe5Si)2 crystallizes in the orthorhombic Fmmm space group. Sm(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), eight equivalent Fe(3), and four equivalent Si(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Sm(1), two equivalent Fe(2), four equivalent Fe(3), five equivalent Fe(1), and two equivalent Si(1) atoms. In the second Fe site, Fe(2) is bonded to two equivalent Sm(1), two equivalent Fe(2), four equivalent Fe(1), and four equivalent Fe(3) atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent Si(1)Sm2Fe8Si2 cuboctahedra, corners with six equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with eight equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, edges with four equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, edges with four equivalent Si(1)Sm2Fe8Si2 cuboctahedra, faces with two equivalent Fe(2)Sm2Fe10 cuboctahedra, faces with four equivalent Si(1)Sm2Fe8Si2 cuboctahedra, and faces with eight equivalent Fe(3)Sm2Fe8Si2 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Sm(1), two equivalent Fe(2), two equivalent Fe(3), four equivalent Fe(1), and two equivalent Si(1) atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with four equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with four equivalent Si(1)Sm2Fe8Si2 cuboctahedra, corners with ten equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, edges with two equivalent Fe(2)Sm2Fe10 cuboctahedra, edges with two equivalent Si(1)Sm2Fe8Si2 cuboctahedra, edges with three equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, faces with four equivalent Fe(2)Sm2Fe10 cuboctahedra, faces with four equivalent Si(1)Sm2Fe8Si2 cuboctahedra, and faces with seven equivalent Fe(3)Sm2Fe8Si2 cuboctahedra. Si(1) is bonded to two equivalent Sm(1), four equivalent Fe(1), four equivalent Fe(3), and two equivalent Si(1) atoms to form distorted SiSm2Fe8Si2 cuboctahedra that share corners with four equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with six equivalent Si(1)Sm2Fe8Si2 cuboctahedra, corners with eight equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, edges with four equivalent Fe(2)Sm2Fe10 cuboctahedra, edges with four equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, faces with two equivalent Si(1)Sm2Fe8Si2 cuboctahedra, faces with four equivalent Fe(2)Sm2Fe10 cuboctahedra, and faces with eight equivalent Fe(3)Sm2Fe8Si2 cuboctahedra. is represented by the CIF file [CIF]
data_Sm(Fe5Si)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.301
_cell_length_b   6.377
_cell_length_c   6.304
_cell_angle_alpha   81.781
_cell_angle_beta   49.490
_cell_angle_gamma   48.730
_symmetry_Int_Tables_number   1
_cell_volume   165.162
_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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.996  0.360  0.640  1.0
  Fe  Fe2  1  0.004  0.640  0.360  1.0
  Fe  Fe3  1  0.360  0.996  0.004  1.0
  Fe  Fe4  1  0.640  0.004  0.996  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  0.501  0.274  0.726  1.0
  Fe  Fe8  1  0.499  0.726  0.274  1.0
  Fe  Fe9  1  0.274  0.501  0.499  1.0
  Fe  Fe10  1  0.726  0.499  0.501  1.0
  Si  Si11  1  0.500  0.500  0.000  1.0
  Si  Si12  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Sm(Fe5Si)2 crystallizes in the orthorhombic Fmmm space group. Sm(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), eight equivalent Fe(3), and four equivalent Si(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Sm(1), two equivalent Fe(2), four equivalent Fe(3), five equivalent Fe(1), and two equivalent Si(1) atoms. In the second Fe site, Fe(2) is bonded to two equivalent Sm(1), two equivalent Fe(2), four equivalent Fe(1), and four equivalent Fe(3) atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent Si(1)Sm2Fe8Si2 cuboctahedra, corners with six equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with eight equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, edges with four equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, edges with four equivalent Si(1)Sm2Fe8Si2 cuboctahedra, faces with two equivalent Fe(2)Sm2Fe10 cuboctahedra, faces with four equivalent Si(1)Sm2Fe8Si2 cuboctahedra, and faces with eight equivalent Fe(3)Sm2Fe8Si2 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Sm(1), two equivalent Fe(2), two equivalent Fe(3), four equivalent Fe(1), and two equivalent Si(1) atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with four equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with four equivalent Si(1)Sm2Fe8Si2 cuboctahedra, corners with ten equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, edges with two equivalent Fe(2)Sm2Fe10 cuboctahedra, edges with two equivalent Si(1)Sm2Fe8Si2 cuboctahedra, edges with three equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, faces with four equivalent Fe(2)Sm2Fe10 cuboctahedra, faces with four equivalent Si(1)Sm2Fe8Si2 cuboctahedra, and faces with seven equivalent Fe(3)Sm2Fe8Si2 cuboctahedra. Si(1) is bonded to two equivalent Sm(1), four equivalent Fe(1), four equivalent Fe(3), and two equivalent Si(1) atoms to form distorted SiSm2Fe8Si2 cuboctahedra that share corners with four equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with six equivalent Si(1)Sm2Fe8Si2 cuboctahedra, corners with eight equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, edges with four equivalent Fe(2)Sm2Fe10 cuboctahedra, edges with four equivalent Fe(3)Sm2Fe8Si2 cuboctahedra, faces with two equivalent Si(1)Sm2Fe8Si2 cuboctahedra, faces with four equivalent Fe(2)Sm2Fe10 cuboctahedra, and faces with eight equivalent Fe(3)Sm2Fe8Si2 cuboctahedra. is represented by the CIF file [CIF]
data_Sm(Fe5Si)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.301
_cell_length_b   6.377
_cell_length_c   6.304
_cell_angle_alpha   81.781
_cell_angle_beta   49.490
_cell_angle_gamma   48.730
_symmetry_Int_Tables_number   1
_cell_volume   165.162
_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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.996  0.360  0.640  1.0
  Fe  Fe2  1  0.004  0.640  0.360  1.0
  Fe  Fe3  1  0.360  0.996  0.004  1.0
  Fe  Fe4  1  0.640  0.004  0.996  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  0.501  0.274  0.726  1.0
  Fe  Fe8  1  0.499  0.726  0.274  1.0
  Fe  Fe9  1  0.274  0.501  0.499  1.0
  Fe  Fe10  1  0.726  0.499  0.501  1.0
  Si  Si11  1  0.500  0.500  0.000  1.0
  Si  Si12  1  0.000  0.000  0.500  1.0
[/CIF]
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