The material described by Sm6Fe13Tl crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 13-coordinate geometry to four equivalent Fe(2), four equivalent Fe(3), four equivalent Fe(4), and one Tl(1) atom. In the second Sm site, Sm(2) is bonded in a 6-coordinate geometry to one Fe(3), three equivalent Fe(4), and two equivalent Tl(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Sm(2), two equivalent Sm(1), one Fe(1), one Fe(3), three equivalent Fe(4), and four equivalent Fe(2) atoms. In the second Fe site, Fe(4) is bonded to two equivalent Sm(1), three equivalent Sm(2), one Fe(1), one Fe(4), two equivalent Fe(2), and three equivalent Fe(3) atoms to form distorted FeSm5Fe7 cuboctahedra that share  a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(4)Sm5Fe7 cuboctahedra, corners with four equivalent Fe(2)Sm2Fe10 cuboctahedra,  a faceface with one Fe(1)Fe12 cuboctahedra, faces with six equivalent Fe(4)Sm5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Sm2Fe10 cuboctahedra. In the third Fe site, Fe(1) is bonded to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms to form FeFe12 cuboctahedra that share corners with four equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with four equivalent Fe(4)Sm5Fe7 cuboctahedra, faces with four equivalent Fe(4)Sm5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Sm2Fe10 cuboctahedra. In the fourth Fe site, Fe(2) is bonded to two equivalent Sm(1), one Fe(1), two equivalent Fe(4), three equivalent Fe(2), and four equivalent Fe(3) atoms to form FeSm2Fe10 cuboctahedra that share  a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with four equivalent Fe(4)Sm5Fe7 cuboctahedra, faces with two equivalent Fe(1)Fe12 cuboctahedra, faces with seven equivalent Fe(2)Sm2Fe10 cuboctahedra, and faces with eight equivalent Fe(4)Sm5Fe7 cuboctahedra. Tl(1) is bonded in a distorted q6 geometry to two equivalent Sm(1) and eight equivalent Sm(2) atoms. is represented by the CIF card [CIF]
data_Sm6TlFe13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.006
_cell_length_b   8.006
_cell_length_c   12.902
_cell_angle_alpha   108.075
_cell_angle_beta   108.075
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   743.050
_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
  Sm  Sm0  1  0.604  0.604  0.208  1.0
  Sm  Sm1  1  0.104  0.104  0.208  1.0
  Sm  Sm2  1  0.396  0.396  0.792  1.0
  Sm  Sm3  1  0.896  0.896  0.792  1.0
  Sm  Sm4  1  0.979  0.479  0.631  1.0
  Sm  Sm5  1  0.652  0.152  0.631  1.0
  Sm  Sm6  1  0.152  0.979  0.631  1.0
  Sm  Sm7  1  0.479  0.652  0.631  1.0
  Sm  Sm8  1  0.021  0.521  0.369  1.0
  Sm  Sm9  1  0.348  0.848  0.369  1.0
  Sm  Sm10  1  0.848  0.021  0.369  1.0
  Sm  Sm11  1  0.521  0.348  0.369  1.0
  Tl  Tl12  1  0.250  0.250  0.500  1.0
  Tl  Tl13  1  0.750  0.750  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.000  1.0
  Fe  Fe15  1  0.500  0.000  0.000  1.0
  Fe  Fe16  1  0.710  0.566  0.000  1.0
  Fe  Fe17  1  0.290  0.434  0.000  1.0
  Fe  Fe18  1  0.790  0.066  0.000  1.0
  Fe  Fe19  1  0.210  0.934  0.000  1.0
  Fe  Fe20  1  0.566  0.290  0.000  1.0
  Fe  Fe21  1  0.434  0.710  0.000  1.0
  Fe  Fe22  1  0.066  0.210  0.000  1.0
  Fe  Fe23  1  0.934  0.790  0.000  1.0
  Fe  Fe24  1  0.120  0.620  0.882  1.0
  Fe  Fe25  1  0.762  0.262  0.882  1.0
  Fe  Fe26  1  0.262  0.120  0.882  1.0
  Fe  Fe27  1  0.620  0.762  0.882  1.0
  Fe  Fe28  1  0.880  0.380  0.118  1.0
  Fe  Fe29  1  0.238  0.738  0.118  1.0
  Fe  Fe30  1  0.738  0.880  0.118  1.0
  Fe  Fe31  1  0.380  0.238  0.118  1.0
  Fe  Fe32  1  0.292  0.792  0.810  1.0
  Fe  Fe33  1  0.519  0.019  0.810  1.0
  Fe  Fe34  1  0.019  0.292  0.810  1.0
  Fe  Fe35  1  0.792  0.519  0.810  1.0
  Fe  Fe36  1  0.708  0.208  0.190  1.0
  Fe  Fe37  1  0.481  0.981  0.190  1.0
  Fe  Fe38  1  0.981  0.708  0.190  1.0
  Fe  Fe39  1  0.208  0.481  0.190  1.0
[/CIF]
.
The material described by Sm6Fe13Tl crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 13-coordinate geometry to four equivalent Fe(2), four equivalent Fe(3), four equivalent Fe(4), and one Tl(1) atom. In the second Sm site, Sm(2) is bonded in a 6-coordinate geometry to one Fe(3), three equivalent Fe(4), and two equivalent Tl(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Sm(2), two equivalent Sm(1), one Fe(1), one Fe(3), three equivalent Fe(4), and four equivalent Fe(2) atoms. In the second Fe site, Fe(4) is bonded to two equivalent Sm(1), three equivalent Sm(2), one Fe(1), one Fe(4), two equivalent Fe(2), and three equivalent Fe(3) atoms to form distorted FeSm5Fe7 cuboctahedra that share  a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(4)Sm5Fe7 cuboctahedra, corners with four equivalent Fe(2)Sm2Fe10 cuboctahedra,  a faceface with one Fe(1)Fe12 cuboctahedra, faces with six equivalent Fe(4)Sm5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Sm2Fe10 cuboctahedra. In the third Fe site, Fe(1) is bonded to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms to form FeFe12 cuboctahedra that share corners with four equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with four equivalent Fe(4)Sm5Fe7 cuboctahedra, faces with four equivalent Fe(4)Sm5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Sm2Fe10 cuboctahedra. In the fourth Fe site, Fe(2) is bonded to two equivalent Sm(1), one Fe(1), two equivalent Fe(4), three equivalent Fe(2), and four equivalent Fe(3) atoms to form FeSm2Fe10 cuboctahedra that share  a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with four equivalent Fe(4)Sm5Fe7 cuboctahedra, faces with two equivalent Fe(1)Fe12 cuboctahedra, faces with seven equivalent Fe(2)Sm2Fe10 cuboctahedra, and faces with eight equivalent Fe(4)Sm5Fe7 cuboctahedra. Tl(1) is bonded in a distorted q6 geometry to two equivalent Sm(1) and eight equivalent Sm(2) atoms. is represented by the CIF card [CIF]
data_Sm6TlFe13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.006
_cell_length_b   8.006
_cell_length_c   12.902
_cell_angle_alpha   108.075
_cell_angle_beta   108.075
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   743.050
_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
  Sm  Sm0  1  0.604  0.604  0.208  1.0
  Sm  Sm1  1  0.104  0.104  0.208  1.0
  Sm  Sm2  1  0.396  0.396  0.792  1.0
  Sm  Sm3  1  0.896  0.896  0.792  1.0
  Sm  Sm4  1  0.979  0.479  0.631  1.0
  Sm  Sm5  1  0.652  0.152  0.631  1.0
  Sm  Sm6  1  0.152  0.979  0.631  1.0
  Sm  Sm7  1  0.479  0.652  0.631  1.0
  Sm  Sm8  1  0.021  0.521  0.369  1.0
  Sm  Sm9  1  0.348  0.848  0.369  1.0
  Sm  Sm10  1  0.848  0.021  0.369  1.0
  Sm  Sm11  1  0.521  0.348  0.369  1.0
  Tl  Tl12  1  0.250  0.250  0.500  1.0
  Tl  Tl13  1  0.750  0.750  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.000  1.0
  Fe  Fe15  1  0.500  0.000  0.000  1.0
  Fe  Fe16  1  0.710  0.566  0.000  1.0
  Fe  Fe17  1  0.290  0.434  0.000  1.0
  Fe  Fe18  1  0.790  0.066  0.000  1.0
  Fe  Fe19  1  0.210  0.934  0.000  1.0
  Fe  Fe20  1  0.566  0.290  0.000  1.0
  Fe  Fe21  1  0.434  0.710  0.000  1.0
  Fe  Fe22  1  0.066  0.210  0.000  1.0
  Fe  Fe23  1  0.934  0.790  0.000  1.0
  Fe  Fe24  1  0.120  0.620  0.882  1.0
  Fe  Fe25  1  0.762  0.262  0.882  1.0
  Fe  Fe26  1  0.262  0.120  0.882  1.0
  Fe  Fe27  1  0.620  0.762  0.882  1.0
  Fe  Fe28  1  0.880  0.380  0.118  1.0
  Fe  Fe29  1  0.238  0.738  0.118  1.0
  Fe  Fe30  1  0.738  0.880  0.118  1.0
  Fe  Fe31  1  0.380  0.238  0.118  1.0
  Fe  Fe32  1  0.292  0.792  0.810  1.0
  Fe  Fe33  1  0.519  0.019  0.810  1.0
  Fe  Fe34  1  0.019  0.292  0.810  1.0
  Fe  Fe35  1  0.792  0.519  0.810  1.0
  Fe  Fe36  1  0.708  0.208  0.190  1.0
  Fe  Fe37  1  0.481  0.981  0.190  1.0
  Fe  Fe38  1  0.981  0.708  0.190  1.0
  Fe  Fe39  1  0.208  0.481  0.190  1.0
[/CIF]
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