The material described by Th2Fe7 crystallizes in the hexagonal P6_3/mmc 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(1) and nine equivalent Fe(5) atoms. In the second Th site, Th(2) is bonded in a 18-coordinate geometry to three equivalent Fe(2), three equivalent Fe(3), six equivalent Fe(4), and six equivalent Fe(5) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Th(1) and six equivalent Fe(5) atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent Fe(5)Th5Fe7 cuboctahedra, edges with six equivalent Fe(1)Th6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(5)Th5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Th(2), three equivalent Fe(4), and three equivalent Fe(5) atoms. In the third Fe site, Fe(3) is bonded in a 9-coordinate geometry to three equivalent Th(2), three equivalent Fe(4), and three equivalent Fe(5) atoms. In the fourth Fe site, Fe(4) is bonded to four equivalent Th(2), two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(4) atoms to form FeTh4Fe8 cuboctahedra that share corners with four equivalent Fe(4)Th4Fe8 cuboctahedra, corners with twelve equivalent Fe(5)Th5Fe7 cuboctahedra, edges with two equivalent Fe(4)Th4Fe8 cuboctahedra, edges with eight equivalent Fe(5)Th5Fe7 cuboctahedra, faces with two equivalent Fe(5)Th5Fe7 cuboctahedra, and faces with eight equivalent Fe(4)Th4Fe8 cuboctahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent Th(2), three equivalent Th(1), one Fe(1), one Fe(2), one Fe(3), and four equivalent Fe(5) atoms to form distorted FeTh5Fe7 cuboctahedra that share corners with two equivalent Fe(1)Th6Fe6 cuboctahedra, corners with six equivalent Fe(4)Th4Fe8 cuboctahedra, corners with nine equivalent Fe(5)Th5Fe7 cuboctahedra, edges with four equivalent Fe(4)Th4Fe8 cuboctahedra, edges with four equivalent Fe(5)Th5Fe7 cuboctahedra,  a faceface with one Fe(4)Th4Fe8 cuboctahedra, faces with three equivalent Fe(1)Th6Fe6 cuboctahedra, and faces with ten equivalent Fe(5)Th5Fe7 cuboctahedra. is represented by the CIF file [CIF]
data_Th2Fe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.123
_cell_length_b   5.123
_cell_length_c   24.770
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   562.952
_cell_formula_units_Z   4
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  0.333  0.667  0.027  1.0
  Th  Th1  1  0.667  0.333  0.527  1.0
  Th  Th2  1  0.667  0.333  0.973  1.0
  Th  Th3  1  0.333  0.667  0.473  1.0
  Th  Th4  1  0.333  0.667  0.173  1.0
  Th  Th5  1  0.667  0.333  0.673  1.0
  Th  Th6  1  0.667  0.333  0.827  1.0
  Th  Th7  1  0.333  0.667  0.327  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.000  0.000  0.168  1.0
  Fe  Fe11  1  0.000  0.000  0.668  1.0
  Fe  Fe12  1  0.000  0.000  0.832  1.0
  Fe  Fe13  1  0.000  0.000  0.332  1.0
  Fe  Fe14  1  0.333  0.667  0.832  1.0
  Fe  Fe15  1  0.667  0.333  0.332  1.0
  Fe  Fe16  1  0.667  0.333  0.168  1.0
  Fe  Fe17  1  0.333  0.667  0.668  1.0
  Fe  Fe18  1  0.833  0.666  0.250  1.0
  Fe  Fe19  1  0.167  0.833  0.750  1.0
  Fe  Fe20  1  0.666  0.833  0.750  1.0
  Fe  Fe21  1  0.334  0.167  0.250  1.0
  Fe  Fe22  1  0.833  0.167  0.250  1.0
  Fe  Fe23  1  0.167  0.334  0.750  1.0
  Fe  Fe24  1  0.834  0.668  0.086  1.0
  Fe  Fe25  1  0.166  0.834  0.586  1.0
  Fe  Fe26  1  0.668  0.834  0.586  1.0
  Fe  Fe27  1  0.332  0.166  0.086  1.0
  Fe  Fe28  1  0.834  0.166  0.086  1.0
  Fe  Fe29  1  0.166  0.332  0.914  1.0
  Fe  Fe30  1  0.166  0.834  0.914  1.0
  Fe  Fe31  1  0.166  0.332  0.586  1.0
  Fe  Fe32  1  0.668  0.834  0.914  1.0
  Fe  Fe33  1  0.332  0.166  0.414  1.0
  Fe  Fe34  1  0.834  0.668  0.414  1.0
  Fe  Fe35  1  0.834  0.166  0.414  1.0
[/CIF]
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The material described by Th2Fe7 crystallizes in the hexagonal P6_3/mmc 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(1) and nine equivalent Fe(5) atoms. In the second Th site, Th(2) is bonded in a 18-coordinate geometry to three equivalent Fe(2), three equivalent Fe(3), six equivalent Fe(4), and six equivalent Fe(5) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Th(1) and six equivalent Fe(5) atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent Fe(5)Th5Fe7 cuboctahedra, edges with six equivalent Fe(1)Th6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(5)Th5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Th(2), three equivalent Fe(4), and three equivalent Fe(5) atoms. In the third Fe site, Fe(3) is bonded in a 9-coordinate geometry to three equivalent Th(2), three equivalent Fe(4), and three equivalent Fe(5) atoms. In the fourth Fe site, Fe(4) is bonded to four equivalent Th(2), two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(4) atoms to form FeTh4Fe8 cuboctahedra that share corners with four equivalent Fe(4)Th4Fe8 cuboctahedra, corners with twelve equivalent Fe(5)Th5Fe7 cuboctahedra, edges with two equivalent Fe(4)Th4Fe8 cuboctahedra, edges with eight equivalent Fe(5)Th5Fe7 cuboctahedra, faces with two equivalent Fe(5)Th5Fe7 cuboctahedra, and faces with eight equivalent Fe(4)Th4Fe8 cuboctahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent Th(2), three equivalent Th(1), one Fe(1), one Fe(2), one Fe(3), and four equivalent Fe(5) atoms to form distorted FeTh5Fe7 cuboctahedra that share corners with two equivalent Fe(1)Th6Fe6 cuboctahedra, corners with six equivalent Fe(4)Th4Fe8 cuboctahedra, corners with nine equivalent Fe(5)Th5Fe7 cuboctahedra, edges with four equivalent Fe(4)Th4Fe8 cuboctahedra, edges with four equivalent Fe(5)Th5Fe7 cuboctahedra,  a faceface with one Fe(4)Th4Fe8 cuboctahedra, faces with three equivalent Fe(1)Th6Fe6 cuboctahedra, and faces with ten equivalent Fe(5)Th5Fe7 cuboctahedra. is represented by the CIF file [CIF]
data_Th2Fe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.123
_cell_length_b   5.123
_cell_length_c   24.770
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   562.952
_cell_formula_units_Z   4
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  0.333  0.667  0.027  1.0
  Th  Th1  1  0.667  0.333  0.527  1.0
  Th  Th2  1  0.667  0.333  0.973  1.0
  Th  Th3  1  0.333  0.667  0.473  1.0
  Th  Th4  1  0.333  0.667  0.173  1.0
  Th  Th5  1  0.667  0.333  0.673  1.0
  Th  Th6  1  0.667  0.333  0.827  1.0
  Th  Th7  1  0.333  0.667  0.327  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.000  0.000  0.168  1.0
  Fe  Fe11  1  0.000  0.000  0.668  1.0
  Fe  Fe12  1  0.000  0.000  0.832  1.0
  Fe  Fe13  1  0.000  0.000  0.332  1.0
  Fe  Fe14  1  0.333  0.667  0.832  1.0
  Fe  Fe15  1  0.667  0.333  0.332  1.0
  Fe  Fe16  1  0.667  0.333  0.168  1.0
  Fe  Fe17  1  0.333  0.667  0.668  1.0
  Fe  Fe18  1  0.833  0.666  0.250  1.0
  Fe  Fe19  1  0.167  0.833  0.750  1.0
  Fe  Fe20  1  0.666  0.833  0.750  1.0
  Fe  Fe21  1  0.334  0.167  0.250  1.0
  Fe  Fe22  1  0.833  0.167  0.250  1.0
  Fe  Fe23  1  0.167  0.334  0.750  1.0
  Fe  Fe24  1  0.834  0.668  0.086  1.0
  Fe  Fe25  1  0.166  0.834  0.586  1.0
  Fe  Fe26  1  0.668  0.834  0.586  1.0
  Fe  Fe27  1  0.332  0.166  0.086  1.0
  Fe  Fe28  1  0.834  0.166  0.086  1.0
  Fe  Fe29  1  0.166  0.332  0.914  1.0
  Fe  Fe30  1  0.166  0.834  0.914  1.0
  Fe  Fe31  1  0.166  0.332  0.586  1.0
  Fe  Fe32  1  0.668  0.834  0.914  1.0
  Fe  Fe33  1  0.332  0.166  0.414  1.0
  Fe  Fe34  1  0.834  0.668  0.414  1.0
  Fe  Fe35  1  0.834  0.166  0.414  1.0
[/CIF]
.