The compound described by TaWFe4 crystallizes in the trigonal P-3m1 space group. Ta(1) is bonded in a 16-coordinate geometry to three equivalent Ta(1), one W(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. W(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent W(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Ta(1) and six equivalent Fe(3) atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(1)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(2)Fe6W6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent W(1) and six equivalent Fe(3) atoms to form FeFe6W6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(2)Fe6W6 cuboctahedra, faces with two equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Ta(1), three equivalent W(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeTa3Fe6W3 cuboctahedra that share corners with two equivalent Fe(2)Fe6W6 cuboctahedra, corners with two equivalent Fe(1)Ta6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(3)Ta3Fe6W3 cuboctahedra, faces with three equivalent Fe(2)Fe6W6 cuboctahedra, faces with three equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra. is represented by the CIF file [CIF]
data_TaFe4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.770
_cell_length_b   4.770
_cell_length_c   7.898
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   155.661
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.667  0.333  0.577  1.0
  Ta  Ta1  1  0.333  0.667  0.423  1.0
  Fe  Fe2  1  1.000  1.000  0.500  1.0
  Fe  Fe3  1  0.000  1.000  0.000  1.0
  Fe  Fe4  1  0.169  0.339  0.748  1.0
  Fe  Fe5  1  0.169  0.831  0.748  1.0
  Fe  Fe6  1  0.661  0.831  0.748  1.0
  Fe  Fe7  1  0.831  0.661  0.252  1.0
  Fe  Fe8  1  0.831  0.169  0.252  1.0
  Fe  Fe9  1  0.339  0.169  0.252  1.0
  W  W10  1  0.333  0.667  0.047  1.0
  W  W11  1  0.667  0.333  0.953  1.0
[/CIF]
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The compound described by TaWFe4 crystallizes in the trigonal P-3m1 space group. Ta(1) is bonded in a 16-coordinate geometry to three equivalent Ta(1), one W(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. W(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent W(1), three equivalent Fe(2), and nine equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Ta(1) and six equivalent Fe(3) atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(1)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(2)Fe6W6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent W(1) and six equivalent Fe(3) atoms to form FeFe6W6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(2)Fe6W6 cuboctahedra, faces with two equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Ta(1), three equivalent W(1), one Fe(1), one Fe(2), and four equivalent Fe(3) atoms to form FeTa3Fe6W3 cuboctahedra that share corners with two equivalent Fe(2)Fe6W6 cuboctahedra, corners with two equivalent Fe(1)Ta6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ta3Fe6W3 cuboctahedra, edges with six equivalent Fe(3)Ta3Fe6W3 cuboctahedra, faces with three equivalent Fe(2)Fe6W6 cuboctahedra, faces with three equivalent Fe(1)Ta6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ta3Fe6W3 cuboctahedra. is represented by the CIF file [CIF]
data_TaFe4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.770
_cell_length_b   4.770
_cell_length_c   7.898
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   155.661
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.667  0.333  0.577  1.0
  Ta  Ta1  1  0.333  0.667  0.423  1.0
  Fe  Fe2  1  1.000  1.000  0.500  1.0
  Fe  Fe3  1  0.000  1.000  0.000  1.0
  Fe  Fe4  1  0.169  0.339  0.748  1.0
  Fe  Fe5  1  0.169  0.831  0.748  1.0
  Fe  Fe6  1  0.661  0.831  0.748  1.0
  Fe  Fe7  1  0.831  0.661  0.252  1.0
  Fe  Fe8  1  0.831  0.169  0.252  1.0
  Fe  Fe9  1  0.339  0.169  0.252  1.0
  W  W10  1  0.333  0.667  0.047  1.0
  W  W11  1  0.667  0.333  0.953  1.0
[/CIF]
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