The compound described by SmFe12 crystallizes in the tetragonal I4/mmm space group. Sm(1) is bonded to four equivalent Fe(2), four equivalent Fe(3), and eight equivalent Fe(1) atoms to form distorted face-sharing SmFe16 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to two equivalent Sm(1), two equivalent Fe(1), four equivalent Fe(3), and six equivalent Fe(2) atoms. In the second Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Sm(1), two equivalent Fe(2), four equivalent Fe(1), and five equivalent Fe(3) atoms. In the third Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Sm(1), two equivalent Fe(2), two equivalent Fe(3), and six equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_SmFe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.729
_cell_length_b   6.729
_cell_length_c   6.729
_cell_angle_alpha   95.971
_cell_angle_beta   95.971
_cell_angle_gamma   142.368
_symmetry_Int_Tables_number   1
_cell_volume   176.129
_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  0.261  0.500  0.761  1.0
  Fe  Fe2  1  0.500  0.261  0.761  1.0
  Fe  Fe3  1  0.739  0.500  0.239  1.0
  Fe  Fe4  1  0.500  0.739  0.239  1.0
  Fe  Fe5  1  0.225  0.225  0.450  1.0
  Fe  Fe6  1  0.775  0.225  0.000  1.0
  Fe  Fe7  1  0.775  0.775  0.550  1.0
  Fe  Fe8  1  0.225  0.775  0.000  1.0
  Fe  Fe9  1  0.366  0.000  0.366  1.0
  Fe  Fe10  1  0.000  0.366  0.366  1.0
  Fe  Fe11  1  0.634  0.000  0.634  1.0
  Fe  Fe12  1  0.000  0.634  0.634  1.0
[/CIF]
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The compound described by SmFe12 crystallizes in the tetragonal I4/mmm space group. Sm(1) is bonded to four equivalent Fe(2), four equivalent Fe(3), and eight equivalent Fe(1) atoms to form distorted face-sharing SmFe16 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to two equivalent Sm(1), two equivalent Fe(1), four equivalent Fe(3), and six equivalent Fe(2) atoms. In the second Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Sm(1), two equivalent Fe(2), four equivalent Fe(1), and five equivalent Fe(3) atoms. In the third Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Sm(1), two equivalent Fe(2), two equivalent Fe(3), and six equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_SmFe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.729
_cell_length_b   6.729
_cell_length_c   6.729
_cell_angle_alpha   95.971
_cell_angle_beta   95.971
_cell_angle_gamma   142.368
_symmetry_Int_Tables_number   1
_cell_volume   176.129
_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  0.261  0.500  0.761  1.0
  Fe  Fe2  1  0.500  0.261  0.761  1.0
  Fe  Fe3  1  0.739  0.500  0.239  1.0
  Fe  Fe4  1  0.500  0.739  0.239  1.0
  Fe  Fe5  1  0.225  0.225  0.450  1.0
  Fe  Fe6  1  0.775  0.225  0.000  1.0
  Fe  Fe7  1  0.775  0.775  0.550  1.0
  Fe  Fe8  1  0.225  0.775  0.000  1.0
  Fe  Fe9  1  0.366  0.000  0.366  1.0
  Fe  Fe10  1  0.000  0.366  0.366  1.0
  Fe  Fe11  1  0.634  0.000  0.634  1.0
  Fe  Fe12  1  0.000  0.634  0.634  1.0
[/CIF]
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