The material described by ThFeNi4 crystallizes in the hexagonal P-6m2 space group. Th(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Ni(1), and twelve equivalent Ni(2) atoms. Fe(1) is bonded to three equivalent Th(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted FeTh3Ni9 cuboctahedra that share corners with nine equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, corners with twelve equivalent Ni(2)Th4Fe2Ni6 cuboctahedra, edges with six equivalent Fe(1)Th3Ni9 cuboctahedra, faces with two equivalent Fe(1)Th3Ni9 cuboctahedra, faces with three equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(2)Th4Fe2Ni6 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Th(1), three equivalent Fe(1), and six equivalent Ni(2) atoms to form distorted NiTh3Fe3Ni6 cuboctahedra that share corners with nine equivalent Fe(1)Th3Ni9 cuboctahedra, corners with twelve equivalent Ni(2)Th4Fe2Ni6 cuboctahedra, edges with six equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, faces with two equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, faces with three equivalent Fe(1)Th3Ni9 cuboctahedra, and faces with eighteen equivalent Ni(2)Th4Fe2Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Th(1), two equivalent Fe(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form distorted NiTh4Fe2Ni6 cuboctahedra that share corners with four equivalent Fe(1)Th3Ni9 cuboctahedra, corners with four equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, corners with sixteen equivalent Ni(2)Th4Fe2Ni6 cuboctahedra, edges with ten equivalent Ni(2)Th4Fe2Ni6 cuboctahedra, faces with six equivalent Fe(1)Th3Ni9 cuboctahedra, faces with six equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, and faces with ten equivalent Ni(2)Th4Fe2Ni6 cuboctahedra. is represented by the CIF file [CIF]
data_ThFeNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.952
_cell_length_b   4.952
_cell_length_c   4.013
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   85.242
_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  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.333  0.667  0.000  1.0
  Ni  Ni3  1  0.667  0.833  0.500  1.0
  Ni  Ni4  1  0.167  0.333  0.500  1.0
  Ni  Ni5  1  0.167  0.833  0.500  1.0
[/CIF]
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The material described by ThFeNi4 crystallizes in the hexagonal P-6m2 space group. Th(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Ni(1), and twelve equivalent Ni(2) atoms. Fe(1) is bonded to three equivalent Th(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted FeTh3Ni9 cuboctahedra that share corners with nine equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, corners with twelve equivalent Ni(2)Th4Fe2Ni6 cuboctahedra, edges with six equivalent Fe(1)Th3Ni9 cuboctahedra, faces with two equivalent Fe(1)Th3Ni9 cuboctahedra, faces with three equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(2)Th4Fe2Ni6 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Th(1), three equivalent Fe(1), and six equivalent Ni(2) atoms to form distorted NiTh3Fe3Ni6 cuboctahedra that share corners with nine equivalent Fe(1)Th3Ni9 cuboctahedra, corners with twelve equivalent Ni(2)Th4Fe2Ni6 cuboctahedra, edges with six equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, faces with two equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, faces with three equivalent Fe(1)Th3Ni9 cuboctahedra, and faces with eighteen equivalent Ni(2)Th4Fe2Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Th(1), two equivalent Fe(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form distorted NiTh4Fe2Ni6 cuboctahedra that share corners with four equivalent Fe(1)Th3Ni9 cuboctahedra, corners with four equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, corners with sixteen equivalent Ni(2)Th4Fe2Ni6 cuboctahedra, edges with ten equivalent Ni(2)Th4Fe2Ni6 cuboctahedra, faces with six equivalent Fe(1)Th3Ni9 cuboctahedra, faces with six equivalent Ni(1)Th3Fe3Ni6 cuboctahedra, and faces with ten equivalent Ni(2)Th4Fe2Ni6 cuboctahedra. is represented by the CIF file [CIF]
data_ThFeNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.952
_cell_length_b   4.952
_cell_length_c   4.013
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   85.242
_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  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.333  0.667  0.000  1.0
  Ni  Ni3  1  0.667  0.833  0.500  1.0
  Ni  Ni4  1  0.167  0.333  0.500  1.0
  Ni  Ni5  1  0.167  0.833  0.500  1.0
[/CIF]
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