The compound described by ThFe4Ni crystallizes in the hexagonal P-6m2 space group. Th(1) is bonded in a distorted hexagonal planar geometry to three equivalent Fe(2), twelve equivalent Fe(1), and three equivalent Ni(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Th(1), two equivalent Fe(2), four equivalent Fe(1), and two equivalent Ni(1) atoms to form distorted FeTh4Fe6Ni2 cuboctahedra that share corners with four equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, corners with four equivalent Ni(1)Th3Fe9 cuboctahedra, corners with sixteen equivalent Fe(1)Th4Fe6Ni2 cuboctahedra, edges with ten equivalent Fe(1)Th4Fe6Ni2 cuboctahedra, faces with six equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, faces with six equivalent Ni(1)Th3Fe9 cuboctahedra, and faces with ten equivalent Fe(1)Th4Fe6Ni2 cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Th(1), six equivalent Fe(1), and three equivalent Ni(1) atoms to form FeTh3Fe6Ni3 cuboctahedra that share corners with nine equivalent Ni(1)Th3Fe9 cuboctahedra, corners with twelve equivalent Fe(1)Th4Fe6Ni2 cuboctahedra, edges with six equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, faces with two equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, faces with three equivalent Ni(1)Th3Fe9 cuboctahedra, and faces with eighteen equivalent Fe(1)Th4Fe6Ni2 cuboctahedra. Ni(1) is bonded to three equivalent Th(1), three equivalent Fe(2), and six equivalent Fe(1) atoms to form distorted NiTh3Fe9 cuboctahedra that share corners with nine equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, corners with twelve equivalent Fe(1)Th4Fe6Ni2 cuboctahedra, edges with six equivalent Ni(1)Th3Fe9 cuboctahedra, faces with two equivalent Ni(1)Th3Fe9 cuboctahedra, faces with three equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, and faces with eighteen equivalent Fe(1)Th4Fe6Ni2 cuboctahedra. is represented by the CIF card [CIF]
data_ThFe4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.027
_cell_length_b   5.027
_cell_length_c   4.118
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   90.100
_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  0.667  0.333  0.000  1.0
  Fe  Fe1  1  0.664  0.832  0.500  1.0
  Fe  Fe2  1  0.168  0.832  0.500  1.0
  Fe  Fe3  1  0.168  0.336  0.500  1.0
  Fe  Fe4  1  0.333  0.667  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by ThFe4Ni crystallizes in the hexagonal P-6m2 space group. Th(1) is bonded in a distorted hexagonal planar geometry to three equivalent Fe(2), twelve equivalent Fe(1), and three equivalent Ni(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Th(1), two equivalent Fe(2), four equivalent Fe(1), and two equivalent Ni(1) atoms to form distorted FeTh4Fe6Ni2 cuboctahedra that share corners with four equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, corners with four equivalent Ni(1)Th3Fe9 cuboctahedra, corners with sixteen equivalent Fe(1)Th4Fe6Ni2 cuboctahedra, edges with ten equivalent Fe(1)Th4Fe6Ni2 cuboctahedra, faces with six equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, faces with six equivalent Ni(1)Th3Fe9 cuboctahedra, and faces with ten equivalent Fe(1)Th4Fe6Ni2 cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Th(1), six equivalent Fe(1), and three equivalent Ni(1) atoms to form FeTh3Fe6Ni3 cuboctahedra that share corners with nine equivalent Ni(1)Th3Fe9 cuboctahedra, corners with twelve equivalent Fe(1)Th4Fe6Ni2 cuboctahedra, edges with six equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, faces with two equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, faces with three equivalent Ni(1)Th3Fe9 cuboctahedra, and faces with eighteen equivalent Fe(1)Th4Fe6Ni2 cuboctahedra. Ni(1) is bonded to three equivalent Th(1), three equivalent Fe(2), and six equivalent Fe(1) atoms to form distorted NiTh3Fe9 cuboctahedra that share corners with nine equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, corners with twelve equivalent Fe(1)Th4Fe6Ni2 cuboctahedra, edges with six equivalent Ni(1)Th3Fe9 cuboctahedra, faces with two equivalent Ni(1)Th3Fe9 cuboctahedra, faces with three equivalent Fe(2)Th3Fe6Ni3 cuboctahedra, and faces with eighteen equivalent Fe(1)Th4Fe6Ni2 cuboctahedra. is represented by the CIF card [CIF]
data_ThFe4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.027
_cell_length_b   5.027
_cell_length_c   4.118
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   90.100
_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  0.667  0.333  0.000  1.0
  Fe  Fe1  1  0.664  0.832  0.500  1.0
  Fe  Fe2  1  0.168  0.832  0.500  1.0
  Fe  Fe3  1  0.168  0.336  0.500  1.0
  Fe  Fe4  1  0.333  0.667  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
[/CIF]
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