data_TaFe4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe4Sn
_chemical_formula_sum   'Ta1 Fe4 Sn1'
_cell_volume   81.4
_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
  Ta  Ta5  1  0.72  0.72  0.72  1.0
  Fe  Fe0  1  0.59  0.59  0.29  1.0
  Fe  Fe1  1  0.59  0.29  0.59  1.0
  Fe  Fe2  1  0.29  0.59  0.59  1.0
  Fe  Fe3  1  0.29  0.29  0.29  1.0
  Sn  Sn4  1  0.0  0.0  0.0  1.0

data_TaFe4Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaFe4Sn
_chemical_formula_sum   'Ta3 Fe12 Sn3'
_cell_volume   244.2
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.28  1.0
  Fe  Fe1  9  0.2  0.1  0.51  1.0
  Fe  Fe2  3  0.0  0.0  0.71  1.0
  Sn  Sn3  3  0.0  0.0  -0.0  1.0

Ta Fe Fe Fe Fe Sn
TaFe4Sn crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and three equivalent Sn(1) atoms. All Ta(1)-Fe(1) bond lengths are 2.33 Å. All Ta(1)-Fe(2) bond lengths are 3.02 Å. All Ta(1)-Sn(1) bond lengths are 2.88 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Ta(1), two equivalent Fe(1), three equivalent Fe(2), and one Sn(1) atom. Both Fe(1)-Fe(1) bond lengths are 1.42 Å. There is one shorter (2.47 Å) and two longer (2.99 Å) Fe(1)-Fe(2) bond lengths. The Fe(1)-Sn(1) bond length is 2.91 Å. In the second Fe site, Fe(2) is bonded in a 16-coordinate geometry to three equivalent Ta(1), nine equivalent Fe(1), and four equivalent Sn(1) atoms. There are three shorter (2.85 Å) and one longer (3.50 Å) Fe(2)-Sn(1) bond length. Sn(1) is bonded in a 9-coordinate geometry to three equivalent Ta(1), three equivalent Fe(1), and four equivalent Fe(2) atoms.