The material described by Th2(FeNi)5 crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 18-coordinate geometry to two equivalent Fe(1), four equivalent Fe(2), four equivalent Ni(1), and eight equivalent Ni(2) atoms. In the second Th site, Th(2) is bonded in a 18-coordinate geometry to two equivalent Fe(2), four equivalent Fe(1), four equivalent Fe(3), and eight equivalent Ni(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to one Th(1), two equivalent Th(2), two equivalent Fe(3), and four equivalent Ni(2) atoms. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to one Th(2), two equivalent Th(1), two equivalent Ni(1), and four equivalent Ni(2) atoms. In the third Fe site, Fe(3) is bonded to four equivalent Th(2), four equivalent Fe(1), and four equivalent Ni(2) atoms to form distorted FeTh4Fe4Ni4 cuboctahedra that share corners with four equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, corners with four equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, corners with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, edges with two equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, edges with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, faces with two equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Th(1), four equivalent Fe(2), and four equivalent Ni(2) atoms to form distorted NiTh4Fe4Ni4 cuboctahedra that share corners with four equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, corners with four equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, corners with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, edges with two equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, edges with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, faces with two equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent Th(1), two equivalent Th(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Ni(1), and two equivalent Ni(2) atoms to form distorted NiTh4Fe5Ni3 cuboctahedra that share corners with two equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, corners with two equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, corners with twelve equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, edges with two equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, edges with two equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, edges with six equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, faces with two equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, faces with two equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, and faces with six equivalent Ni(2)Th4Fe5Ni3 cuboctahedra. is represented by the CIF file [CIF]
data_Th2(FeNi)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.992
_cell_length_b   5.043
_cell_length_c   8.641
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   173.977
_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  0.000  0.500  0.000  1.0
  Th  Th1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.338  1.0
  Fe  Fe3  1  0.000  0.000  0.833  1.0
  Fe  Fe4  1  0.000  0.000  0.167  1.0
  Fe  Fe5  1  0.000  0.500  0.662  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  Ni  Ni8  1  0.500  0.752  0.250  1.0
  Ni  Ni9  1  0.500  0.248  0.750  1.0
  Ni  Ni10  1  0.500  0.248  0.250  1.0
  Ni  Ni11  1  0.500  0.752  0.750  1.0
[/CIF]
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The material described by Th2(FeNi)5 crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 18-coordinate geometry to two equivalent Fe(1), four equivalent Fe(2), four equivalent Ni(1), and eight equivalent Ni(2) atoms. In the second Th site, Th(2) is bonded in a 18-coordinate geometry to two equivalent Fe(2), four equivalent Fe(1), four equivalent Fe(3), and eight equivalent Ni(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to one Th(1), two equivalent Th(2), two equivalent Fe(3), and four equivalent Ni(2) atoms. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to one Th(2), two equivalent Th(1), two equivalent Ni(1), and four equivalent Ni(2) atoms. In the third Fe site, Fe(3) is bonded to four equivalent Th(2), four equivalent Fe(1), and four equivalent Ni(2) atoms to form distorted FeTh4Fe4Ni4 cuboctahedra that share corners with four equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, corners with four equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, corners with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, edges with two equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, edges with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, faces with two equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Th(1), four equivalent Fe(2), and four equivalent Ni(2) atoms to form distorted NiTh4Fe4Ni4 cuboctahedra that share corners with four equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, corners with four equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, corners with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, edges with two equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, edges with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, faces with two equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Th4Fe5Ni3 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent Th(1), two equivalent Th(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Ni(1), and two equivalent Ni(2) atoms to form distorted NiTh4Fe5Ni3 cuboctahedra that share corners with two equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, corners with two equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, corners with twelve equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, edges with two equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, edges with two equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, edges with six equivalent Ni(2)Th4Fe5Ni3 cuboctahedra, faces with two equivalent Fe(3)Th4Fe4Ni4 cuboctahedra, faces with two equivalent Ni(1)Th4Fe4Ni4 cuboctahedra, and faces with six equivalent Ni(2)Th4Fe5Ni3 cuboctahedra. is represented by the CIF file [CIF]
data_Th2(FeNi)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.992
_cell_length_b   5.043
_cell_length_c   8.641
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   173.977
_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  0.000  0.500  0.000  1.0
  Th  Th1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.338  1.0
  Fe  Fe3  1  0.000  0.000  0.833  1.0
  Fe  Fe4  1  0.000  0.000  0.167  1.0
  Fe  Fe5  1  0.000  0.500  0.662  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  Ni  Ni8  1  0.500  0.752  0.250  1.0
  Ni  Ni9  1  0.500  0.248  0.750  1.0
  Ni  Ni10  1  0.500  0.248  0.250  1.0
  Ni  Ni11  1  0.500  0.752  0.750  1.0
[/CIF]
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