The material structure described by TaFe4Si crystallizes in the trigonal P-3m1 space group. Ta(1) is bonded in a 13-coordinate geometry to three equivalent Fe(2), nine equivalent Fe(3), and one Si(1) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Fe(3) and six equivalent Si(1) atoms to form FeFe6Si6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6Si3 cuboctahedra, edges with six equivalent Fe(1)Fe6Si6 cuboctahedra, faces with two equivalent Fe(2)Ta6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6Si3 cuboctahedra. In the second Fe site, Fe(2) 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)Ta3Fe6Si3 cuboctahedra, edges with six equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(1)Fe6Si6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6Si3 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Ta(1), one Fe(1), one Fe(2), four equivalent Fe(3), and three equivalent Si(1) atoms to form FeTa3Fe6Si3 cuboctahedra that share corners with two equivalent Fe(1)Fe6Si6 cuboctahedra, corners with two equivalent Fe(2)Ta6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ta3Fe6Si3 cuboctahedra, edges with six equivalent Fe(3)Ta3Fe6Si3 cuboctahedra, faces with three equivalent Fe(1)Fe6Si6 cuboctahedra, faces with three equivalent Fe(2)Ta6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ta3Fe6Si3 cuboctahedra. Si(1) is bonded in a 13-coordinate geometry to one Ta(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_TaFe4Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.788
_cell_length_b   4.788
_cell_length_c   7.515
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   149.165
_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  0.921  1.0
  Ta  Ta1  1  0.333  0.667  0.079  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.829  0.171  0.256  1.0
  Fe  Fe5  1  0.829  0.659  0.256  1.0
  Fe  Fe6  1  0.341  0.171  0.256  1.0
  Fe  Fe7  1  0.171  0.829  0.744  1.0
  Fe  Fe8  1  0.171  0.341  0.744  1.0
  Fe  Fe9  1  0.659  0.829  0.744  1.0
  Si  Si10  1  0.333  0.667  0.443  1.0
  Si  Si11  1  0.667  0.333  0.557  1.0
[/CIF]
.
The material structure described by TaFe4Si crystallizes in the trigonal P-3m1 space group. Ta(1) is bonded in a 13-coordinate geometry to three equivalent Fe(2), nine equivalent Fe(3), and one Si(1) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Fe(3) and six equivalent Si(1) atoms to form FeFe6Si6 cuboctahedra that share corners with twelve equivalent Fe(3)Ta3Fe6Si3 cuboctahedra, edges with six equivalent Fe(1)Fe6Si6 cuboctahedra, faces with two equivalent Fe(2)Ta6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6Si3 cuboctahedra. In the second Fe site, Fe(2) 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)Ta3Fe6Si3 cuboctahedra, edges with six equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(1)Fe6Si6 cuboctahedra, and faces with eighteen equivalent Fe(3)Ta3Fe6Si3 cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Ta(1), one Fe(1), one Fe(2), four equivalent Fe(3), and three equivalent Si(1) atoms to form FeTa3Fe6Si3 cuboctahedra that share corners with two equivalent Fe(1)Fe6Si6 cuboctahedra, corners with two equivalent Fe(2)Ta6Fe6 cuboctahedra, corners with fourteen equivalent Fe(3)Ta3Fe6Si3 cuboctahedra, edges with six equivalent Fe(3)Ta3Fe6Si3 cuboctahedra, faces with three equivalent Fe(1)Fe6Si6 cuboctahedra, faces with three equivalent Fe(2)Ta6Fe6 cuboctahedra, and faces with twelve equivalent Fe(3)Ta3Fe6Si3 cuboctahedra. Si(1) is bonded in a 13-coordinate geometry to one Ta(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_TaFe4Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.788
_cell_length_b   4.788
_cell_length_c   7.515
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   149.165
_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  0.921  1.0
  Ta  Ta1  1  0.333  0.667  0.079  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.829  0.171  0.256  1.0
  Fe  Fe5  1  0.829  0.659  0.256  1.0
  Fe  Fe6  1  0.341  0.171  0.256  1.0
  Fe  Fe7  1  0.171  0.829  0.744  1.0
  Fe  Fe8  1  0.171  0.341  0.744  1.0
  Fe  Fe9  1  0.659  0.829  0.744  1.0
  Si  Si10  1  0.333  0.667  0.443  1.0
  Si  Si11  1  0.667  0.333  0.557  1.0
[/CIF]
.