The crystal structure described by ThFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. In the second Th site, Th(2) is bonded in a 6-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Th(2), three equivalent Th(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeTh5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Th6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Th5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Th5Fe7 cuboctahedra, faces with three equivalent Fe(3)Th6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Th5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Th(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Th(1) and six equivalent Fe(1) atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Th5Fe7 cuboctahedra, edges with six equivalent Fe(3)Th6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Th5Fe7 cuboctahedra. is represented by the CIF card [CIF]
data_ThFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.840
_cell_length_b   8.840
_cell_length_c   8.840
_cell_angle_alpha   33.818
_cell_angle_beta   33.818
_cell_angle_gamma   33.818
_symmetry_Int_Tables_number   1
_cell_volume   190.708
_cell_formula_units_Z   3
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  0.859  0.859  0.859  1.0
  Th  Th1  1  0.141  0.141  0.141  1.0
  Th  Th2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.420  0.917  0.420  1.0
  Fe  Fe4  1  0.420  0.420  0.917  1.0
  Fe  Fe5  1  0.917  0.420  0.420  1.0
  Fe  Fe6  1  0.580  0.083  0.580  1.0
  Fe  Fe7  1  0.580  0.580  0.083  1.0
  Fe  Fe8  1  0.083  0.580  0.580  1.0
  Fe  Fe9  1  0.667  0.667  0.667  1.0
  Fe  Fe10  1  0.333  0.333  0.333  1.0
  Fe  Fe11  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by ThFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. In the second Th site, Th(2) is bonded in a 6-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Th(2), three equivalent Th(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeTh5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Th6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Th5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Th5Fe7 cuboctahedra, faces with three equivalent Fe(3)Th6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Th5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Th(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Th(1) and six equivalent Fe(1) atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Th5Fe7 cuboctahedra, edges with six equivalent Fe(3)Th6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Th5Fe7 cuboctahedra. is represented by the CIF card [CIF]
data_ThFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.840
_cell_length_b   8.840
_cell_length_c   8.840
_cell_angle_alpha   33.818
_cell_angle_beta   33.818
_cell_angle_gamma   33.818
_symmetry_Int_Tables_number   1
_cell_volume   190.708
_cell_formula_units_Z   3
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  0.859  0.859  0.859  1.0
  Th  Th1  1  0.141  0.141  0.141  1.0
  Th  Th2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.420  0.917  0.420  1.0
  Fe  Fe4  1  0.420  0.420  0.917  1.0
  Fe  Fe5  1  0.917  0.420  0.420  1.0
  Fe  Fe6  1  0.580  0.083  0.580  1.0
  Fe  Fe7  1  0.580  0.580  0.083  1.0
  Fe  Fe8  1  0.083  0.580  0.580  1.0
  Fe  Fe9  1  0.667  0.667  0.667  1.0
  Fe  Fe10  1  0.333  0.333  0.333  1.0
  Fe  Fe11  1  0.500  0.500  0.500  1.0
[/CIF]
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