The material structure described by Th4Fe13Sn5 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2), two equivalent Sn(2), and six equivalent Sn(1) atoms. In the second Th site, Th(2) is bonded in a 17-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), one Sn(2), and four equivalent Sn(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. In the second Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Th(2), one Fe(1), one Fe(4), three equivalent Fe(2), four equivalent Fe(3), and one Sn(1) atom. In the third Fe site, Fe(2) is bonded in a 13-coordinate geometry to one Th(1), two equivalent Th(2), one Fe(2), one Fe(4), two equivalent Fe(3), three equivalent Fe(1), and three equivalent Sn(1) atoms. In the fourth Fe site, Fe(3) is bonded to two equivalent Th(2), one Fe(4), two equivalent Fe(2), three equivalent Fe(3), and four equivalent Fe(1) atoms to form FeTh2Fe10 cuboctahedra that share  a cornercorner with one Fe(4)Fe12 cuboctahedra, corners with three equivalent Fe(3)Th2Fe10 cuboctahedra, corners with two equivalent Sn(2)Th6 octahedra, faces with two equivalent Fe(4)Fe12 cuboctahedra, and faces with seven equivalent Fe(3)Th2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to two equivalent Th(2), three equivalent Th(1), one Fe(1), and three equivalent Fe(2) atoms. In the second Sn site, Sn(2) is bonded to two equivalent Th(2) and four equivalent Th(1) atoms to form SnTh6 octahedra that share corners with eight equivalent Fe(3)Th2Fe10 cuboctahedra and corners with four equivalent Sn(2)Th6 octahedra. The corner-sharing octahedral tilt angles are 41°. is represented by the CIF card [CIF]
data_Th4Fe13Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.235
_cell_length_b   8.235
_cell_length_c   12.059
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   817.822
_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
  Th  Th0  1  0.655  0.155  0.500  1.0
  Th  Th1  1  0.345  0.845  0.500  1.0
  Th  Th2  1  0.845  0.655  0.500  1.0
  Th  Th3  1  0.155  0.345  0.500  1.0
  Th  Th4  1  0.500  0.500  0.784  1.0
  Th  Th5  1  0.000  0.000  0.784  1.0
  Th  Th6  1  0.500  0.500  0.216  1.0
  Th  Th7  1  0.000  0.000  0.216  1.0
  Fe  Fe8  1  0.176  0.676  0.894  1.0
  Fe  Fe9  1  0.824  0.324  0.894  1.0
  Fe  Fe10  1  0.324  0.176  0.894  1.0
  Fe  Fe11  1  0.676  0.824  0.894  1.0
  Fe  Fe12  1  0.824  0.324  0.106  1.0
  Fe  Fe13  1  0.176  0.676  0.106  1.0
  Fe  Fe14  1  0.676  0.824  0.106  1.0
  Fe  Fe15  1  0.324  0.176  0.106  1.0
  Fe  Fe16  1  0.625  0.125  0.820  1.0
  Fe  Fe17  1  0.375  0.875  0.820  1.0
  Fe  Fe18  1  0.875  0.625  0.820  1.0
  Fe  Fe19  1  0.125  0.375  0.820  1.0
  Fe  Fe20  1  0.375  0.875  0.180  1.0
  Fe  Fe21  1  0.625  0.125  0.180  1.0
  Fe  Fe22  1  0.125  0.375  0.180  1.0
  Fe  Fe23  1  0.875  0.625  0.180  1.0
  Fe  Fe24  1  0.707  0.568  0.000  1.0
  Fe  Fe25  1  0.293  0.432  0.000  1.0
  Fe  Fe26  1  0.793  0.068  0.000  1.0
  Fe  Fe27  1  0.207  0.932  0.000  1.0
  Fe  Fe28  1  0.568  0.293  0.000  1.0
  Fe  Fe29  1  0.432  0.707  0.000  1.0
  Fe  Fe30  1  0.068  0.207  0.000  1.0
  Fe  Fe31  1  0.932  0.793  0.000  1.0
  Fe  Fe32  1  0.000  0.500  0.000  1.0
  Fe  Fe33  1  0.500  0.000  0.000  1.0
  Sn  Sn34  1  0.146  0.646  0.682  1.0
  Sn  Sn35  1  0.854  0.354  0.682  1.0
  Sn  Sn36  1  0.354  0.146  0.682  1.0
  Sn  Sn37  1  0.646  0.854  0.682  1.0
  Sn  Sn38  1  0.854  0.354  0.318  1.0
  Sn  Sn39  1  0.146  0.646  0.318  1.0
  Sn  Sn40  1  0.646  0.854  0.318  1.0
  Sn  Sn41  1  0.354  0.146  0.318  1.0
  Sn  Sn42  1  0.500  0.500  0.500  1.0
  Sn  Sn43  1  0.000  0.000  0.500  1.0
[/CIF]
.
The material structure described by Th4Fe13Sn5 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2), two equivalent Sn(2), and six equivalent Sn(1) atoms. In the second Th site, Th(2) is bonded in a 17-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), one Sn(2), and four equivalent Sn(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. In the second Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Th(2), one Fe(1), one Fe(4), three equivalent Fe(2), four equivalent Fe(3), and one Sn(1) atom. In the third Fe site, Fe(2) is bonded in a 13-coordinate geometry to one Th(1), two equivalent Th(2), one Fe(2), one Fe(4), two equivalent Fe(3), three equivalent Fe(1), and three equivalent Sn(1) atoms. In the fourth Fe site, Fe(3) is bonded to two equivalent Th(2), one Fe(4), two equivalent Fe(2), three equivalent Fe(3), and four equivalent Fe(1) atoms to form FeTh2Fe10 cuboctahedra that share  a cornercorner with one Fe(4)Fe12 cuboctahedra, corners with three equivalent Fe(3)Th2Fe10 cuboctahedra, corners with two equivalent Sn(2)Th6 octahedra, faces with two equivalent Fe(4)Fe12 cuboctahedra, and faces with seven equivalent Fe(3)Th2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to two equivalent Th(2), three equivalent Th(1), one Fe(1), and three equivalent Fe(2) atoms. In the second Sn site, Sn(2) is bonded to two equivalent Th(2) and four equivalent Th(1) atoms to form SnTh6 octahedra that share corners with eight equivalent Fe(3)Th2Fe10 cuboctahedra and corners with four equivalent Sn(2)Th6 octahedra. The corner-sharing octahedral tilt angles are 41°. is represented by the CIF card [CIF]
data_Th4Fe13Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.235
_cell_length_b   8.235
_cell_length_c   12.059
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   817.822
_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
  Th  Th0  1  0.655  0.155  0.500  1.0
  Th  Th1  1  0.345  0.845  0.500  1.0
  Th  Th2  1  0.845  0.655  0.500  1.0
  Th  Th3  1  0.155  0.345  0.500  1.0
  Th  Th4  1  0.500  0.500  0.784  1.0
  Th  Th5  1  0.000  0.000  0.784  1.0
  Th  Th6  1  0.500  0.500  0.216  1.0
  Th  Th7  1  0.000  0.000  0.216  1.0
  Fe  Fe8  1  0.176  0.676  0.894  1.0
  Fe  Fe9  1  0.824  0.324  0.894  1.0
  Fe  Fe10  1  0.324  0.176  0.894  1.0
  Fe  Fe11  1  0.676  0.824  0.894  1.0
  Fe  Fe12  1  0.824  0.324  0.106  1.0
  Fe  Fe13  1  0.176  0.676  0.106  1.0
  Fe  Fe14  1  0.676  0.824  0.106  1.0
  Fe  Fe15  1  0.324  0.176  0.106  1.0
  Fe  Fe16  1  0.625  0.125  0.820  1.0
  Fe  Fe17  1  0.375  0.875  0.820  1.0
  Fe  Fe18  1  0.875  0.625  0.820  1.0
  Fe  Fe19  1  0.125  0.375  0.820  1.0
  Fe  Fe20  1  0.375  0.875  0.180  1.0
  Fe  Fe21  1  0.625  0.125  0.180  1.0
  Fe  Fe22  1  0.125  0.375  0.180  1.0
  Fe  Fe23  1  0.875  0.625  0.180  1.0
  Fe  Fe24  1  0.707  0.568  0.000  1.0
  Fe  Fe25  1  0.293  0.432  0.000  1.0
  Fe  Fe26  1  0.793  0.068  0.000  1.0
  Fe  Fe27  1  0.207  0.932  0.000  1.0
  Fe  Fe28  1  0.568  0.293  0.000  1.0
  Fe  Fe29  1  0.432  0.707  0.000  1.0
  Fe  Fe30  1  0.068  0.207  0.000  1.0
  Fe  Fe31  1  0.932  0.793  0.000  1.0
  Fe  Fe32  1  0.000  0.500  0.000  1.0
  Fe  Fe33  1  0.500  0.000  0.000  1.0
  Sn  Sn34  1  0.146  0.646  0.682  1.0
  Sn  Sn35  1  0.854  0.354  0.682  1.0
  Sn  Sn36  1  0.354  0.146  0.682  1.0
  Sn  Sn37  1  0.646  0.854  0.682  1.0
  Sn  Sn38  1  0.854  0.354  0.318  1.0
  Sn  Sn39  1  0.146  0.646  0.318  1.0
  Sn  Sn40  1  0.646  0.854  0.318  1.0
  Sn  Sn41  1  0.354  0.146  0.318  1.0
  Sn  Sn42  1  0.500  0.500  0.500  1.0
  Sn  Sn43  1  0.000  0.000  0.500  1.0
[/CIF]
.