The crystal structure described by SmFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. In the second Sm site, Sm(2) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Sm(2), three equivalent Sm(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeSm5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Sm6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Sm5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Sm5Fe7 cuboctahedra, faces with three equivalent Fe(3)Sm6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Sm5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Sm(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Sm(1) and six equivalent Fe(1) atoms to form FeSm6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Sm5Fe7 cuboctahedra, edges with six equivalent Fe(3)Sm6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Sm5Fe7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.183
_cell_length_b   5.183
_cell_length_c   8.704
_cell_angle_alpha   72.677
_cell_angle_beta   72.677
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   190.151
_cell_formula_units_Z   3
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  0.858  0.858  0.426  1.0
  Sm  Sm1  1  0.142  0.142  0.574  1.0
  Sm  Sm2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.421  0.421  0.241  1.0
  Fe  Fe4  1  0.916  0.421  0.241  1.0
  Fe  Fe5  1  0.421  0.916  0.241  1.0
  Fe  Fe6  1  0.579  0.579  0.759  1.0
  Fe  Fe7  1  0.084  0.579  0.759  1.0
  Fe  Fe8  1  0.579  0.084  0.759  1.0
  Fe  Fe9  1  0.667  0.667  0.998  1.0
  Fe  Fe10  1  0.333  0.333  0.002  1.0
  Fe  Fe11  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by SmFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. In the second Sm site, Sm(2) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Sm(2), three equivalent Sm(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeSm5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Sm6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Sm5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Sm5Fe7 cuboctahedra, faces with three equivalent Fe(3)Sm6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Sm5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Sm(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Sm(1) and six equivalent Fe(1) atoms to form FeSm6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Sm5Fe7 cuboctahedra, edges with six equivalent Fe(3)Sm6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Sm5Fe7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.183
_cell_length_b   5.183
_cell_length_c   8.704
_cell_angle_alpha   72.677
_cell_angle_beta   72.677
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   190.151
_cell_formula_units_Z   3
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  0.858  0.858  0.426  1.0
  Sm  Sm1  1  0.142  0.142  0.574  1.0
  Sm  Sm2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.421  0.421  0.241  1.0
  Fe  Fe4  1  0.916  0.421  0.241  1.0
  Fe  Fe5  1  0.421  0.916  0.241  1.0
  Fe  Fe6  1  0.579  0.579  0.759  1.0
  Fe  Fe7  1  0.084  0.579  0.759  1.0
  Fe  Fe8  1  0.579  0.084  0.759  1.0
  Fe  Fe9  1  0.667  0.667  0.998  1.0
  Fe  Fe10  1  0.333  0.333  0.002  1.0
  Fe  Fe11  1  0.500  0.500  0.500  1.0
[/CIF]
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