The structure described by Th2Fe17 crystallizes in the trigonal R-3m space group. Th(1) is bonded in a 19-coordinate geometry to one Fe(1), three equivalent Fe(2), six equivalent Fe(3), and nine equivalent Fe(4) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Th(1), one Fe(1), three equivalent Fe(2), three equivalent Fe(4), and six equivalent Fe(3) atoms. In the second Fe site, Fe(2) is bonded to two equivalent Th(1), two equivalent Fe(1), four equivalent Fe(3), and four equivalent Fe(4) atoms to form FeTh2Fe10 cuboctahedra that share corners with four equivalent Fe(2)Th2Fe10 cuboctahedra, corners with ten equivalent Fe(4)Th3Fe9 cuboctahedra, edges with six equivalent Fe(4)Th3Fe9 cuboctahedra, faces with four equivalent Fe(2)Th2Fe10 cuboctahedra, and faces with six equivalent Fe(4)Th3Fe9 cuboctahedra. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Th(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(4) atoms. In the fourth Fe site, Fe(4) is bonded to three equivalent Th(1), one Fe(1), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(3) atoms to form FeTh3Fe9 cuboctahedra that share corners with five equivalent Fe(2)Th2Fe10 cuboctahedra, corners with ten equivalent Fe(4)Th3Fe9 cuboctahedra, edges with three equivalent Fe(2)Th2Fe10 cuboctahedra, edges with five equivalent Fe(4)Th3Fe9 cuboctahedra, faces with three equivalent Fe(2)Th2Fe10 cuboctahedra, and faces with seven equivalent Fe(4)Th3Fe9 cuboctahedra. is represented by the CIF card [CIF]
data_Th2Fe17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.494
_cell_length_b   6.494
_cell_length_c   6.494
_cell_angle_alpha   82.360
_cell_angle_beta   82.360
_cell_angle_gamma   82.359
_symmetry_Int_Tables_number   1
_cell_volume   267.176
_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
  Th  Th0  1  0.338  0.338  0.338  1.0
  Th  Th1  1  0.662  0.662  0.662  1.0
  Fe  Fe2  1  0.094  0.094  0.094  1.0
  Fe  Fe3  1  0.906  0.906  0.906  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.292  0.708  1.000  1.0
  Fe  Fe8  1  0.000  0.292  0.708  1.0
  Fe  Fe9  1  0.708  1.000  0.292  1.0
  Fe  Fe10  1  0.708  0.292  0.000  1.0
  Fe  Fe11  1  1.000  0.708  0.292  1.0
  Fe  Fe12  1  0.292  0.000  0.708  1.0
  Fe  Fe13  1  0.661  0.157  0.661  1.0
  Fe  Fe14  1  0.661  0.661  0.157  1.0
  Fe  Fe15  1  0.157  0.661  0.661  1.0
  Fe  Fe16  1  0.843  0.339  0.339  1.0
  Fe  Fe17  1  0.339  0.843  0.339  1.0
  Fe  Fe18  1  0.339  0.339  0.843  1.0
[/CIF]
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The structure described by Th2Fe17 crystallizes in the trigonal R-3m space group. Th(1) is bonded in a 19-coordinate geometry to one Fe(1), three equivalent Fe(2), six equivalent Fe(3), and nine equivalent Fe(4) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Th(1), one Fe(1), three equivalent Fe(2), three equivalent Fe(4), and six equivalent Fe(3) atoms. In the second Fe site, Fe(2) is bonded to two equivalent Th(1), two equivalent Fe(1), four equivalent Fe(3), and four equivalent Fe(4) atoms to form FeTh2Fe10 cuboctahedra that share corners with four equivalent Fe(2)Th2Fe10 cuboctahedra, corners with ten equivalent Fe(4)Th3Fe9 cuboctahedra, edges with six equivalent Fe(4)Th3Fe9 cuboctahedra, faces with four equivalent Fe(2)Th2Fe10 cuboctahedra, and faces with six equivalent Fe(4)Th3Fe9 cuboctahedra. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Th(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(4) atoms. In the fourth Fe site, Fe(4) is bonded to three equivalent Th(1), one Fe(1), two equivalent Fe(2), two equivalent Fe(4), and four equivalent Fe(3) atoms to form FeTh3Fe9 cuboctahedra that share corners with five equivalent Fe(2)Th2Fe10 cuboctahedra, corners with ten equivalent Fe(4)Th3Fe9 cuboctahedra, edges with three equivalent Fe(2)Th2Fe10 cuboctahedra, edges with five equivalent Fe(4)Th3Fe9 cuboctahedra, faces with three equivalent Fe(2)Th2Fe10 cuboctahedra, and faces with seven equivalent Fe(4)Th3Fe9 cuboctahedra. is represented by the CIF card [CIF]
data_Th2Fe17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.494
_cell_length_b   6.494
_cell_length_c   6.494
_cell_angle_alpha   82.360
_cell_angle_beta   82.360
_cell_angle_gamma   82.359
_symmetry_Int_Tables_number   1
_cell_volume   267.176
_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
  Th  Th0  1  0.338  0.338  0.338  1.0
  Th  Th1  1  0.662  0.662  0.662  1.0
  Fe  Fe2  1  0.094  0.094  0.094  1.0
  Fe  Fe3  1  0.906  0.906  0.906  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.292  0.708  1.000  1.0
  Fe  Fe8  1  0.000  0.292  0.708  1.0
  Fe  Fe9  1  0.708  1.000  0.292  1.0
  Fe  Fe10  1  0.708  0.292  0.000  1.0
  Fe  Fe11  1  1.000  0.708  0.292  1.0
  Fe  Fe12  1  0.292  0.000  0.708  1.0
  Fe  Fe13  1  0.661  0.157  0.661  1.0
  Fe  Fe14  1  0.661  0.661  0.157  1.0
  Fe  Fe15  1  0.157  0.661  0.661  1.0
  Fe  Fe16  1  0.843  0.339  0.339  1.0
  Fe  Fe17  1  0.339  0.843  0.339  1.0
  Fe  Fe18  1  0.339  0.339  0.843  1.0
[/CIF]
.