data_TaFeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeSb2
_chemical_formula_sum   'Ta1 Fe1 Sb2'
_cell_volume   85.72
_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  Ta3  1  0.54  0.54  0.09  1.0
  Fe  Fe0  1  0.0  0.0  0.52  1.0
  Sb  Sb1  1  0.54  0.54  0.23  1.0
  Sb  Sb2  1  0.0  0.0  0.86  1.0

data_TaFeSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFeSb2
_chemical_formula_sum   'Ta2 Fe2 Sb4'
_cell_volume   171.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.04  0.5  0.09  1.0
  Fe  Fe1  2  0.0  0.0  0.52  1.0
  Sb  Sb2  2  0.0  0.0  0.86  1.0
  Sb  Sb3  2  0.04  0.5  0.23  1.0

Ta Fe Sb Sb
TaFeSb2 crystallizes in the monoclinic Cm space group. Ta(1) is bonded in a single-bond geometry to one Sb(1) and four equivalent Sb(2) atoms. The Ta(1)-Sb(1) bond length is 1.23 Å. There are a spread of Ta(1)-Sb(2) bond distances ranging from 2.91-3.14 Å. Fe(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1), one Sb(2), and four equivalent Sb(1) atoms. All Fe(1)-Fe(1) bond lengths are 3.07 Å. The Fe(1)-Sb(2) bond length is 3.14 Å. There are a spread of Fe(1)-Sb(1) bond distances ranging from 3.30-3.50 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a single-bond geometry to one Ta(1) and four equivalent Fe(1) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to four equivalent Ta(1), one Fe(1), and four equivalent Sb(2) atoms. All Sb(2)-Sb(2) bond lengths are 3.07 Å.