The compound described by ThDyFe6 crystallizes in the trigonal R3m space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded in a 15-coordinate geometry to three equivalent Dy(2), three equivalent Fe(10), three equivalent Fe(2), and six equivalent Fe(4) atoms. In the second Th site, Th(2) is bonded in a 6-coordinate geometry to one Dy(2), three equivalent Fe(5), three equivalent Fe(8), six equivalent Fe(2), and six equivalent Fe(3) atoms. In the third Th site, Th(3) is bonded in a 6-coordinate geometry to three equivalent Fe(6), three equivalent Fe(7), six equivalent Fe(1), and six equivalent Fe(4) atoms. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3), three equivalent Fe(9), and six equivalent Fe(1) atoms. In the second Dy site, Dy(2) is bonded in a 16-coordinate geometry to one Th(2), three equivalent Th(1), three equivalent Fe(10), three equivalent Fe(4), and six equivalent Fe(2) atoms. In the third Dy site, Dy(3) is bonded in a 12-coordinate geometry to three equivalent Fe(1), three equivalent Fe(9), and six equivalent Fe(3) atoms. There are ten inequivalent Fe sites. In the first Fe site, Fe(7) is bonded to three equivalent Th(3), three equivalent Fe(1), and three equivalent Fe(4) atoms to form distorted FeTh3Fe6 cuboctahedra that share corners with three equivalent Fe(9)Dy6Fe6 cuboctahedra, corners with six equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, corners with six equivalent Fe(4)DyTh4Fe7 cuboctahedra, corners with six equivalent Fe(7)Th3Fe6 cuboctahedra, edges with six equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, edges with six equivalent Fe(4)DyTh4Fe7 cuboctahedra,  a faceface with one Fe(10)Dy3Th3Fe6 cuboctahedra, faces with three equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, and faces with three equivalent Fe(4)DyTh4Fe7 cuboctahedra. In the second Fe site, Fe(8) is bonded in a 9-coordinate geometry to three equivalent Th(2), three equivalent Fe(2), and three equivalent Fe(3) atoms. In the third Fe site, Fe(9) is bonded to three equivalent Dy(1), three equivalent Dy(3), three equivalent Fe(1), and three equivalent Fe(3) atoms to form FeDy6Fe6 cuboctahedra that share corners with three equivalent Fe(7)Th3Fe6 cuboctahedra, corners with six equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, corners with six equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, edges with six equivalent Fe(9)Dy6Fe6 cuboctahedra, faces with nine equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, and faces with nine equivalent Fe(3)Dy3Th2Fe7 cuboctahedra. In the fourth Fe site, Fe(10) is bonded to three equivalent Th(1), three equivalent Dy(2), three equivalent Fe(2), and three equivalent Fe(4) atoms to form FeDy3Th3Fe6 cuboctahedra that share corners with six equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, corners with six equivalent Fe(4)DyTh4Fe7 cuboctahedra, edges with six equivalent Fe(10)Dy3Th3Fe6 cuboctahedra,  a faceface with one Fe(7)Th3Fe6 cuboctahedra, faces with nine equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, and faces with nine equivalent Fe(4)DyTh4Fe7 cuboctahedra. In the fifth Fe site, Fe(1) is bonded to two equivalent Th(3), one Dy(3), two equivalent Dy(1), one Fe(6), one Fe(7), one Fe(9), and four equivalent Fe(1) atoms to form FeDy3Th2Fe7 cuboctahedra that share corners with two equivalent Fe(9)Dy6Fe6 cuboctahedra, corners with two equivalent Fe(7)Th3Fe6 cuboctahedra, corners with four equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, corners with five equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, corners with six equivalent Fe(4)DyTh4Fe7 cuboctahedra, edges with two equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, edges with two equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, edges with two equivalent Fe(7)Th3Fe6 cuboctahedra, edges with four equivalent Fe(4)DyTh4Fe7 cuboctahedra,  a faceface with one Fe(4)DyTh4Fe7 cuboctahedra,  a faceface with one Fe(7)Th3Fe6 cuboctahedra, faces with two equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, faces with three equivalent Fe(9)Dy6Fe6 cuboctahedra, and faces with eight equivalent Fe(1)Dy3Th2Fe7 cuboctahedra. In the sixth Fe site, Fe(2) is bonded to one Th(1), two equivalent Th(2), two equivalent Dy(2), one Fe(10), one Fe(5), one Fe(8), and four equivalent Fe(2) atoms to form distorted FeDy2Th3Fe7 cuboctahedra that share corners with two equivalent Fe(10)Dy3Th3Fe6 cuboctahedra, corners with four equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, corners with five equivalent Fe(4)DyTh4Fe7 cuboctahedra, corners with six equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, edges with two equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, edges with two equivalent Fe(4)DyTh4Fe7 cuboctahedra, edges with four equivalent Fe(3)Dy3Th2Fe7 cuboctahedra,  a faceface with one Fe(3)Dy3Th2Fe7 cuboctahedra, faces with two equivalent Fe(4)DyTh4Fe7 cuboctahedra, faces with three equivalent Fe(10)Dy3Th3Fe6 cuboctahedra, and faces with eight equivalent Fe(2)Dy2Th3Fe7 cuboctahedra. In the seventh Fe site, Fe(3) is bonded to two equivalent Th(2), one Dy(1), two equivalent Dy(3), one Fe(5), one Fe(8), one Fe(9), and four equivalent Fe(3) atoms to form FeDy3Th2Fe7 cuboctahedra that share corners with two equivalent Fe(9)Dy6Fe6 cuboctahedra, corners with four equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, corners with five equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, corners with six equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, edges with two equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, edges with two equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, edges with four equivalent Fe(2)Dy2Th3Fe7 cuboctahedra,  a faceface with one Fe(2)Dy2Th3Fe7 cuboctahedra, faces with two equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, faces with three equivalent Fe(9)Dy6Fe6 cuboctahedra, and faces with eight equivalent Fe(3)Dy3Th2Fe7 cuboctahedra. In the eighth Fe site, Fe(4) is bonded to two equivalent Th(1), two equivalent Th(3), one Dy(2), one Fe(10), one Fe(6), one Fe(7), and four equivalent Fe(4) atoms to form distorted FeDyTh4Fe7 cuboctahedra that share corners with two equivalent Fe(10)Dy3Th3Fe6 cuboctahedra, corners with two equivalent Fe(7)Th3Fe6 cuboctahedra, corners with four equivalent Fe(4)DyTh4Fe7 cuboctahedra, corners with five equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, corners with six equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, edges with two equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, edges with two equivalent Fe(4)DyTh4Fe7 cuboctahedra, edges with two equivalent Fe(7)Th3Fe6 cuboctahedra, edges with four equivalent Fe(1)Dy3Th2Fe7 cuboctahedra,  a faceface with one Fe(1)Dy3Th2Fe7 cuboctahedra,  a faceface with one Fe(7)Th3Fe6 cuboctahedra, faces with two equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, faces with three equivalent Fe(10)Dy3Th3Fe6 cuboctahedra, and faces with eight equivalent Fe(4)DyTh4Fe7 cuboctahedra. In the ninth Fe site, Fe(5) is bonded in a 9-coordinate geometry to three equivalent Th(2), three equivalent Fe(2), and three equivalent Fe(3) atoms. In the tenth Fe site, Fe(6) is bonded in a 9-coordinate geometry to three equivalent Th(3), three equivalent Fe(1), and three equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_DyThFe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.146
_cell_length_c   16.864
_cell_angle_alpha   98.711
_cell_angle_beta   98.711
_cell_angle_gamma   60.032
_symmetry_Int_Tables_number   1
_cell_volume   380.865
_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
  Dy  Dy0  1  0.428  0.428  0.285  1.0
  Dy  Dy1  1  0.930  0.930  0.789  1.0
  Dy  Dy2  1  0.071  0.071  0.214  1.0
  Th  Th3  1  0.571  0.571  0.712  1.0
  Th  Th4  1  0.001  0.001  0.002  1.0
  Th  Th5  1  0.498  0.498  0.494  1.0
  Fe  Fe6  1  0.461  0.958  0.376  1.0
  Fe  Fe7  1  0.962  0.458  0.878  1.0
  Fe  Fe8  1  0.958  0.958  0.376  1.0
  Fe  Fe9  1  0.458  0.458  0.878  1.0
  Fe  Fe10  1  0.958  0.461  0.376  1.0
  Fe  Fe11  1  0.458  0.962  0.878  1.0
  Fe  Fe12  1  0.038  0.542  0.123  1.0
  Fe  Fe13  1  0.538  0.043  0.623  1.0
  Fe  Fe14  1  0.542  0.542  0.123  1.0
  Fe  Fe15  1  0.042  0.042  0.623  1.0
  Fe  Fe16  1  0.542  0.038  0.123  1.0
  Fe  Fe17  1  0.043  0.538  0.623  1.0
  Fe  Fe18  1  0.334  0.334  0.001  1.0
  Fe  Fe19  1  0.834  0.834  0.501  1.0
  Fe  Fe20  1  0.166  0.166  0.499  1.0
  Fe  Fe21  1  0.666  0.666  0.999  1.0
  Fe  Fe22  1  0.750  0.750  0.250  1.0
  Fe  Fe23  1  0.251  0.251  0.752  1.0
[/CIF]
.
The compound described by ThDyFe6 crystallizes in the trigonal R3m space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded in a 15-coordinate geometry to three equivalent Dy(2), three equivalent Fe(10), three equivalent Fe(2), and six equivalent Fe(4) atoms. In the second Th site, Th(2) is bonded in a 6-coordinate geometry to one Dy(2), three equivalent Fe(5), three equivalent Fe(8), six equivalent Fe(2), and six equivalent Fe(3) atoms. In the third Th site, Th(3) is bonded in a 6-coordinate geometry to three equivalent Fe(6), three equivalent Fe(7), six equivalent Fe(1), and six equivalent Fe(4) atoms. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3), three equivalent Fe(9), and six equivalent Fe(1) atoms. In the second Dy site, Dy(2) is bonded in a 16-coordinate geometry to one Th(2), three equivalent Th(1), three equivalent Fe(10), three equivalent Fe(4), and six equivalent Fe(2) atoms. In the third Dy site, Dy(3) is bonded in a 12-coordinate geometry to three equivalent Fe(1), three equivalent Fe(9), and six equivalent Fe(3) atoms. There are ten inequivalent Fe sites. In the first Fe site, Fe(7) is bonded to three equivalent Th(3), three equivalent Fe(1), and three equivalent Fe(4) atoms to form distorted FeTh3Fe6 cuboctahedra that share corners with three equivalent Fe(9)Dy6Fe6 cuboctahedra, corners with six equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, corners with six equivalent Fe(4)DyTh4Fe7 cuboctahedra, corners with six equivalent Fe(7)Th3Fe6 cuboctahedra, edges with six equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, edges with six equivalent Fe(4)DyTh4Fe7 cuboctahedra,  a faceface with one Fe(10)Dy3Th3Fe6 cuboctahedra, faces with three equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, and faces with three equivalent Fe(4)DyTh4Fe7 cuboctahedra. In the second Fe site, Fe(8) is bonded in a 9-coordinate geometry to three equivalent Th(2), three equivalent Fe(2), and three equivalent Fe(3) atoms. In the third Fe site, Fe(9) is bonded to three equivalent Dy(1), three equivalent Dy(3), three equivalent Fe(1), and three equivalent Fe(3) atoms to form FeDy6Fe6 cuboctahedra that share corners with three equivalent Fe(7)Th3Fe6 cuboctahedra, corners with six equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, corners with six equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, edges with six equivalent Fe(9)Dy6Fe6 cuboctahedra, faces with nine equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, and faces with nine equivalent Fe(3)Dy3Th2Fe7 cuboctahedra. In the fourth Fe site, Fe(10) is bonded to three equivalent Th(1), three equivalent Dy(2), three equivalent Fe(2), and three equivalent Fe(4) atoms to form FeDy3Th3Fe6 cuboctahedra that share corners with six equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, corners with six equivalent Fe(4)DyTh4Fe7 cuboctahedra, edges with six equivalent Fe(10)Dy3Th3Fe6 cuboctahedra,  a faceface with one Fe(7)Th3Fe6 cuboctahedra, faces with nine equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, and faces with nine equivalent Fe(4)DyTh4Fe7 cuboctahedra. In the fifth Fe site, Fe(1) is bonded to two equivalent Th(3), one Dy(3), two equivalent Dy(1), one Fe(6), one Fe(7), one Fe(9), and four equivalent Fe(1) atoms to form FeDy3Th2Fe7 cuboctahedra that share corners with two equivalent Fe(9)Dy6Fe6 cuboctahedra, corners with two equivalent Fe(7)Th3Fe6 cuboctahedra, corners with four equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, corners with five equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, corners with six equivalent Fe(4)DyTh4Fe7 cuboctahedra, edges with two equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, edges with two equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, edges with two equivalent Fe(7)Th3Fe6 cuboctahedra, edges with four equivalent Fe(4)DyTh4Fe7 cuboctahedra,  a faceface with one Fe(4)DyTh4Fe7 cuboctahedra,  a faceface with one Fe(7)Th3Fe6 cuboctahedra, faces with two equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, faces with three equivalent Fe(9)Dy6Fe6 cuboctahedra, and faces with eight equivalent Fe(1)Dy3Th2Fe7 cuboctahedra. In the sixth Fe site, Fe(2) is bonded to one Th(1), two equivalent Th(2), two equivalent Dy(2), one Fe(10), one Fe(5), one Fe(8), and four equivalent Fe(2) atoms to form distorted FeDy2Th3Fe7 cuboctahedra that share corners with two equivalent Fe(10)Dy3Th3Fe6 cuboctahedra, corners with four equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, corners with five equivalent Fe(4)DyTh4Fe7 cuboctahedra, corners with six equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, edges with two equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, edges with two equivalent Fe(4)DyTh4Fe7 cuboctahedra, edges with four equivalent Fe(3)Dy3Th2Fe7 cuboctahedra,  a faceface with one Fe(3)Dy3Th2Fe7 cuboctahedra, faces with two equivalent Fe(4)DyTh4Fe7 cuboctahedra, faces with three equivalent Fe(10)Dy3Th3Fe6 cuboctahedra, and faces with eight equivalent Fe(2)Dy2Th3Fe7 cuboctahedra. In the seventh Fe site, Fe(3) is bonded to two equivalent Th(2), one Dy(1), two equivalent Dy(3), one Fe(5), one Fe(8), one Fe(9), and four equivalent Fe(3) atoms to form FeDy3Th2Fe7 cuboctahedra that share corners with two equivalent Fe(9)Dy6Fe6 cuboctahedra, corners with four equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, corners with five equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, corners with six equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, edges with two equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, edges with two equivalent Fe(3)Dy3Th2Fe7 cuboctahedra, edges with four equivalent Fe(2)Dy2Th3Fe7 cuboctahedra,  a faceface with one Fe(2)Dy2Th3Fe7 cuboctahedra, faces with two equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, faces with three equivalent Fe(9)Dy6Fe6 cuboctahedra, and faces with eight equivalent Fe(3)Dy3Th2Fe7 cuboctahedra. In the eighth Fe site, Fe(4) is bonded to two equivalent Th(1), two equivalent Th(3), one Dy(2), one Fe(10), one Fe(6), one Fe(7), and four equivalent Fe(4) atoms to form distorted FeDyTh4Fe7 cuboctahedra that share corners with two equivalent Fe(10)Dy3Th3Fe6 cuboctahedra, corners with two equivalent Fe(7)Th3Fe6 cuboctahedra, corners with four equivalent Fe(4)DyTh4Fe7 cuboctahedra, corners with five equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, corners with six equivalent Fe(1)Dy3Th2Fe7 cuboctahedra, edges with two equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, edges with two equivalent Fe(4)DyTh4Fe7 cuboctahedra, edges with two equivalent Fe(7)Th3Fe6 cuboctahedra, edges with four equivalent Fe(1)Dy3Th2Fe7 cuboctahedra,  a faceface with one Fe(1)Dy3Th2Fe7 cuboctahedra,  a faceface with one Fe(7)Th3Fe6 cuboctahedra, faces with two equivalent Fe(2)Dy2Th3Fe7 cuboctahedra, faces with three equivalent Fe(10)Dy3Th3Fe6 cuboctahedra, and faces with eight equivalent Fe(4)DyTh4Fe7 cuboctahedra. In the ninth Fe site, Fe(5) is bonded in a 9-coordinate geometry to three equivalent Th(2), three equivalent Fe(2), and three equivalent Fe(3) atoms. In the tenth Fe site, Fe(6) is bonded in a 9-coordinate geometry to three equivalent Th(3), three equivalent Fe(1), and three equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_DyThFe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.146
_cell_length_c   16.864
_cell_angle_alpha   98.711
_cell_angle_beta   98.711
_cell_angle_gamma   60.032
_symmetry_Int_Tables_number   1
_cell_volume   380.865
_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
  Dy  Dy0  1  0.428  0.428  0.285  1.0
  Dy  Dy1  1  0.930  0.930  0.789  1.0
  Dy  Dy2  1  0.071  0.071  0.214  1.0
  Th  Th3  1  0.571  0.571  0.712  1.0
  Th  Th4  1  0.001  0.001  0.002  1.0
  Th  Th5  1  0.498  0.498  0.494  1.0
  Fe  Fe6  1  0.461  0.958  0.376  1.0
  Fe  Fe7  1  0.962  0.458  0.878  1.0
  Fe  Fe8  1  0.958  0.958  0.376  1.0
  Fe  Fe9  1  0.458  0.458  0.878  1.0
  Fe  Fe10  1  0.958  0.461  0.376  1.0
  Fe  Fe11  1  0.458  0.962  0.878  1.0
  Fe  Fe12  1  0.038  0.542  0.123  1.0
  Fe  Fe13  1  0.538  0.043  0.623  1.0
  Fe  Fe14  1  0.542  0.542  0.123  1.0
  Fe  Fe15  1  0.042  0.042  0.623  1.0
  Fe  Fe16  1  0.542  0.038  0.123  1.0
  Fe  Fe17  1  0.043  0.538  0.623  1.0
  Fe  Fe18  1  0.334  0.334  0.001  1.0
  Fe  Fe19  1  0.834  0.834  0.501  1.0
  Fe  Fe20  1  0.166  0.166  0.499  1.0
  Fe  Fe21  1  0.666  0.666  0.999  1.0
  Fe  Fe22  1  0.750  0.750  0.250  1.0
  Fe  Fe23  1  0.251  0.251  0.752  1.0
[/CIF]
.