The material described by ThFeCo4 crystallizes in the hexagonal P-6m2 space group. Th(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Co(1), and twelve equivalent Co(2) atoms. Fe(1) is bonded to three equivalent Th(1), three equivalent Co(1), and six equivalent Co(2) atoms to form distorted FeTh3Co9 cuboctahedra that share corners with nine equivalent Co(1)Th3Fe3Co6 cuboctahedra, corners with twelve equivalent Co(2)Th4Fe2Co6 cuboctahedra, edges with six equivalent Fe(1)Th3Co9 cuboctahedra, faces with two equivalent Fe(1)Th3Co9 cuboctahedra, faces with three equivalent Co(1)Th3Fe3Co6 cuboctahedra, and faces with eighteen equivalent Co(2)Th4Fe2Co6 cuboctahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Th(1), three equivalent Fe(1), and six equivalent Co(2) atoms to form distorted CoTh3Fe3Co6 cuboctahedra that share corners with nine equivalent Fe(1)Th3Co9 cuboctahedra, corners with twelve equivalent Co(2)Th4Fe2Co6 cuboctahedra, edges with six equivalent Co(1)Th3Fe3Co6 cuboctahedra, faces with two equivalent Co(1)Th3Fe3Co6 cuboctahedra, faces with three equivalent Fe(1)Th3Co9 cuboctahedra, and faces with eighteen equivalent Co(2)Th4Fe2Co6 cuboctahedra. In the second Co site, Co(2) is bonded to four equivalent Th(1), two equivalent Fe(1), two equivalent Co(1), and four equivalent Co(2) atoms to form CoTh4Fe2Co6 cuboctahedra that share corners with four equivalent Fe(1)Th3Co9 cuboctahedra, corners with four equivalent Co(1)Th3Fe3Co6 cuboctahedra, corners with sixteen equivalent Co(2)Th4Fe2Co6 cuboctahedra, edges with ten equivalent Co(2)Th4Fe2Co6 cuboctahedra, faces with six equivalent Fe(1)Th3Co9 cuboctahedra, faces with six equivalent Co(1)Th3Fe3Co6 cuboctahedra, and faces with ten equivalent Co(2)Th4Fe2Co6 cuboctahedra. is represented by the CIF file [CIF]
data_ThFeCo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.996
_cell_length_b   5.009
_cell_length_c   5.008
_cell_angle_alpha   60.019
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   86.817
_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  1.000  0.000  1.0
  Fe  Fe1  1  0.000  0.333  0.333  1.0
  Co  Co2  1  0.000  0.667  0.667  1.0
  Co  Co3  1  0.500  0.501  0.501  1.0
  Co  Co4  1  0.500  0.501  0.998  1.0
  Co  Co5  1  0.500  0.998  0.501  1.0
[/CIF]
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The material described by ThFeCo4 crystallizes in the hexagonal P-6m2 space group. Th(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Co(1), and twelve equivalent Co(2) atoms. Fe(1) is bonded to three equivalent Th(1), three equivalent Co(1), and six equivalent Co(2) atoms to form distorted FeTh3Co9 cuboctahedra that share corners with nine equivalent Co(1)Th3Fe3Co6 cuboctahedra, corners with twelve equivalent Co(2)Th4Fe2Co6 cuboctahedra, edges with six equivalent Fe(1)Th3Co9 cuboctahedra, faces with two equivalent Fe(1)Th3Co9 cuboctahedra, faces with three equivalent Co(1)Th3Fe3Co6 cuboctahedra, and faces with eighteen equivalent Co(2)Th4Fe2Co6 cuboctahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Th(1), three equivalent Fe(1), and six equivalent Co(2) atoms to form distorted CoTh3Fe3Co6 cuboctahedra that share corners with nine equivalent Fe(1)Th3Co9 cuboctahedra, corners with twelve equivalent Co(2)Th4Fe2Co6 cuboctahedra, edges with six equivalent Co(1)Th3Fe3Co6 cuboctahedra, faces with two equivalent Co(1)Th3Fe3Co6 cuboctahedra, faces with three equivalent Fe(1)Th3Co9 cuboctahedra, and faces with eighteen equivalent Co(2)Th4Fe2Co6 cuboctahedra. In the second Co site, Co(2) is bonded to four equivalent Th(1), two equivalent Fe(1), two equivalent Co(1), and four equivalent Co(2) atoms to form CoTh4Fe2Co6 cuboctahedra that share corners with four equivalent Fe(1)Th3Co9 cuboctahedra, corners with four equivalent Co(1)Th3Fe3Co6 cuboctahedra, corners with sixteen equivalent Co(2)Th4Fe2Co6 cuboctahedra, edges with ten equivalent Co(2)Th4Fe2Co6 cuboctahedra, faces with six equivalent Fe(1)Th3Co9 cuboctahedra, faces with six equivalent Co(1)Th3Fe3Co6 cuboctahedra, and faces with ten equivalent Co(2)Th4Fe2Co6 cuboctahedra. is represented by the CIF file [CIF]
data_ThFeCo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.996
_cell_length_b   5.009
_cell_length_c   5.008
_cell_angle_alpha   60.019
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   86.817
_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  1.000  0.000  1.0
  Fe  Fe1  1  0.000  0.333  0.333  1.0
  Co  Co2  1  0.000  0.667  0.667  1.0
  Co  Co3  1  0.500  0.501  0.501  1.0
  Co  Co4  1  0.500  0.501  0.998  1.0
  Co  Co5  1  0.500  0.998  0.501  1.0
[/CIF]
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