The structure described by SmFe12 crystallizes in the tetragonal I4/mmm space group. Sm(1) is bonded in a 20-coordinate geometry to four equivalent Fe(2), eight equivalent Fe(1), and eight equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Sm(1), two equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms to form a mixture of corner, face, and edge-sharing FeSm2Fe10 cuboctahedra. In the second Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Sm(1), two equivalent Fe(3), four equivalent Fe(1), and four equivalent Fe(2) atoms. In the third Fe site, Fe(2) is bonded in a 14-coordinate geometry to one Sm(1), four equivalent Fe(1), four equivalent Fe(3), and five equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmFe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.663
_cell_length_b   6.456
_cell_length_c   6.456
_cell_angle_alpha   82.506
_cell_angle_beta   68.830
_cell_angle_gamma   68.830
_symmetry_Int_Tables_number   1
_cell_volume   168.990
_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  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.359  0.641  1.0
  Fe  Fe6  1  0.000  0.641  0.359  1.0
  Fe  Fe7  1  0.641  0.359  0.359  1.0
  Fe  Fe8  1  0.359  0.641  0.641  1.0
  Fe  Fe9  1  0.500  0.768  0.232  1.0
  Fe  Fe10  1  0.500  0.232  0.768  1.0
  Fe  Fe11  1  0.732  0.768  0.768  1.0
  Fe  Fe12  1  0.268  0.232  0.232  1.0
[/CIF]
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The structure described by SmFe12 crystallizes in the tetragonal I4/mmm space group. Sm(1) is bonded in a 20-coordinate geometry to four equivalent Fe(2), eight equivalent Fe(1), and eight equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Sm(1), two equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms to form a mixture of corner, face, and edge-sharing FeSm2Fe10 cuboctahedra. In the second Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Sm(1), two equivalent Fe(3), four equivalent Fe(1), and four equivalent Fe(2) atoms. In the third Fe site, Fe(2) is bonded in a 14-coordinate geometry to one Sm(1), four equivalent Fe(1), four equivalent Fe(3), and five equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmFe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.663
_cell_length_b   6.456
_cell_length_c   6.456
_cell_angle_alpha   82.506
_cell_angle_beta   68.830
_cell_angle_gamma   68.830
_symmetry_Int_Tables_number   1
_cell_volume   168.990
_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  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.359  0.641  1.0
  Fe  Fe6  1  0.000  0.641  0.359  1.0
  Fe  Fe7  1  0.641  0.359  0.359  1.0
  Fe  Fe8  1  0.359  0.641  0.641  1.0
  Fe  Fe9  1  0.500  0.768  0.232  1.0
  Fe  Fe10  1  0.500  0.232  0.768  1.0
  Fe  Fe11  1  0.732  0.768  0.768  1.0
  Fe  Fe12  1  0.268  0.232  0.232  1.0
[/CIF]
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