The compound described by Sm2ZrFe16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 19-coordinate geometry to one Fe(5), three equivalent Fe(1), three equivalent Fe(4), six equivalent Fe(2), and six equivalent Fe(3) atoms. In the second Sm site, Sm(2) is bonded in a 19-coordinate geometry to one Zr(1), three equivalent Fe(2), three equivalent Fe(4), six equivalent Fe(1), and six equivalent Fe(3) atoms. Zr(1) is bonded in a 14-coordinate geometry to one Sm(2), one Fe(5), three equivalent Fe(1), three equivalent Fe(4), and six equivalent Fe(3) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Sm(1), two equivalent Sm(2), one Zr(1), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(3) atoms to form distorted FeSm3ZrFe8 cuboctahedra that share corners with two equivalent Fe(1)Sm3ZrFe8 cuboctahedra, corners with eight equivalent Fe(2)Sm3Fe9 cuboctahedra,  an edgeedge with one Fe(2)Sm3Fe9 cuboctahedra, edges with four equivalent Fe(1)Sm3ZrFe8 cuboctahedra, faces with three equivalent Fe(2)Sm3Fe9 cuboctahedra, and faces with four equivalent Fe(1)Sm3ZrFe8 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Sm(2), two equivalent Sm(1), one Fe(5), two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(3) atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent Fe(2)Sm3Fe9 cuboctahedra, corners with eight equivalent Fe(1)Sm3ZrFe8 cuboctahedra,  an edgeedge with one Fe(1)Sm3ZrFe8 cuboctahedra, edges with four equivalent Fe(2)Sm3Fe9 cuboctahedra, faces with three equivalent Fe(1)Sm3ZrFe8 cuboctahedra, and faces with four equivalent Fe(2)Sm3Fe9 cuboctahedra. In the third Fe site, Fe(3) is bonded in a 11-coordinate geometry to one Sm(1), one Sm(2), one Zr(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 12-coordinate geometry to one Sm(1), one Sm(2), one Zr(1), one Fe(5), two equivalent Fe(1), two equivalent Fe(2), and four equivalent Fe(3) atoms. In the fifth Fe site, Fe(5) is bonded in a 1-coordinate geometry to one Sm(1), one Zr(1), three equivalent Fe(2), and three equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Sm2ZrFe16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.505
_cell_length_b   6.505
_cell_length_c   6.505
_cell_angle_alpha   83.262
_cell_angle_beta   83.262
_cell_angle_gamma   83.262
_symmetry_Int_Tables_number   1
_cell_volume   269.974
_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  0.659  0.659  0.659  1.0
  Sm  Sm1  1  0.352  0.352  0.352  1.0
  Zr  Zr2  1  0.095  0.095  0.095  1.0
  Fe  Fe3  1  0.345  0.345  0.836  1.0
  Fe  Fe4  1  0.345  0.836  0.345  1.0
  Fe  Fe5  1  0.836  0.345  0.345  1.0
  Fe  Fe6  1  0.660  0.660  0.157  1.0
  Fe  Fe7  1  0.660  0.157  0.660  1.0
  Fe  Fe8  1  0.157  0.660  0.660  1.0
  Fe  Fe9  1  0.697  0.999  0.301  1.0
  Fe  Fe10  1  0.999  0.301  0.697  1.0
  Fe  Fe11  1  0.301  0.697  0.999  1.0
  Fe  Fe12  1  0.999  0.697  0.301  1.0
  Fe  Fe13  1  0.697  0.301  0.999  1.0
  Fe  Fe14  1  0.301  0.999  0.697  1.0
  Fe  Fe15  1  0.996  0.510  0.996  1.0
  Fe  Fe16  1  0.510  0.996  0.996  1.0
  Fe  Fe17  1  0.996  0.996  0.510  1.0
  Fe  Fe18  1  0.894  0.894  0.894  1.0
[/CIF]
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The compound described by Sm2ZrFe16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 19-coordinate geometry to one Fe(5), three equivalent Fe(1), three equivalent Fe(4), six equivalent Fe(2), and six equivalent Fe(3) atoms. In the second Sm site, Sm(2) is bonded in a 19-coordinate geometry to one Zr(1), three equivalent Fe(2), three equivalent Fe(4), six equivalent Fe(1), and six equivalent Fe(3) atoms. Zr(1) is bonded in a 14-coordinate geometry to one Sm(2), one Fe(5), three equivalent Fe(1), three equivalent Fe(4), and six equivalent Fe(3) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Sm(1), two equivalent Sm(2), one Zr(1), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(3) atoms to form distorted FeSm3ZrFe8 cuboctahedra that share corners with two equivalent Fe(1)Sm3ZrFe8 cuboctahedra, corners with eight equivalent Fe(2)Sm3Fe9 cuboctahedra,  an edgeedge with one Fe(2)Sm3Fe9 cuboctahedra, edges with four equivalent Fe(1)Sm3ZrFe8 cuboctahedra, faces with three equivalent Fe(2)Sm3Fe9 cuboctahedra, and faces with four equivalent Fe(1)Sm3ZrFe8 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Sm(2), two equivalent Sm(1), one Fe(5), two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(3) atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent Fe(2)Sm3Fe9 cuboctahedra, corners with eight equivalent Fe(1)Sm3ZrFe8 cuboctahedra,  an edgeedge with one Fe(1)Sm3ZrFe8 cuboctahedra, edges with four equivalent Fe(2)Sm3Fe9 cuboctahedra, faces with three equivalent Fe(1)Sm3ZrFe8 cuboctahedra, and faces with four equivalent Fe(2)Sm3Fe9 cuboctahedra. In the third Fe site, Fe(3) is bonded in a 11-coordinate geometry to one Sm(1), one Sm(2), one Zr(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 12-coordinate geometry to one Sm(1), one Sm(2), one Zr(1), one Fe(5), two equivalent Fe(1), two equivalent Fe(2), and four equivalent Fe(3) atoms. In the fifth Fe site, Fe(5) is bonded in a 1-coordinate geometry to one Sm(1), one Zr(1), three equivalent Fe(2), and three equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Sm2ZrFe16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.505
_cell_length_b   6.505
_cell_length_c   6.505
_cell_angle_alpha   83.262
_cell_angle_beta   83.262
_cell_angle_gamma   83.262
_symmetry_Int_Tables_number   1
_cell_volume   269.974
_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  0.659  0.659  0.659  1.0
  Sm  Sm1  1  0.352  0.352  0.352  1.0
  Zr  Zr2  1  0.095  0.095  0.095  1.0
  Fe  Fe3  1  0.345  0.345  0.836  1.0
  Fe  Fe4  1  0.345  0.836  0.345  1.0
  Fe  Fe5  1  0.836  0.345  0.345  1.0
  Fe  Fe6  1  0.660  0.660  0.157  1.0
  Fe  Fe7  1  0.660  0.157  0.660  1.0
  Fe  Fe8  1  0.157  0.660  0.660  1.0
  Fe  Fe9  1  0.697  0.999  0.301  1.0
  Fe  Fe10  1  0.999  0.301  0.697  1.0
  Fe  Fe11  1  0.301  0.697  0.999  1.0
  Fe  Fe12  1  0.999  0.697  0.301  1.0
  Fe  Fe13  1  0.697  0.301  0.999  1.0
  Fe  Fe14  1  0.301  0.999  0.697  1.0
  Fe  Fe15  1  0.996  0.510  0.996  1.0
  Fe  Fe16  1  0.510  0.996  0.996  1.0
  Fe  Fe17  1  0.996  0.996  0.510  1.0
  Fe  Fe18  1  0.894  0.894  0.894  1.0
[/CIF]
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