data_NbFeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeSb2
_chemical_formula_sum   'Nb1 Fe1 Sb2'
_cell_volume   78.39
_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
  Nb  Nb1  1  0.81  0.81  0.59  1.0
  Fe  Fe0  1  0.0  0.0  0.89  1.0
  Sb  Sb2  1  0.0  0.0  0.73  1.0
  Sb  Sb3  1  0.81  0.81  0.81  1.0

data_NbFeSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbFeSb2
_chemical_formula_sum   'Nb2 Fe2 Sb4'
_cell_volume   156.77
_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
  Nb  Nb0  2  0.31  0.5  0.59  1.0
  Fe  Fe1  2  0.0  0.0  0.89  1.0
  Sb  Sb2  2  0.0  0.0  0.73  1.0
  Sb  Sb3  2  0.31  0.5  0.81  1.0

Nb Fe Sb Sb
NbFeSb2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NbFeSb2 clusters. Nb(1) is bonded in a 2-coordinate geometry to one Sb(1) and one Sb(2) atom. The Nb(1)-Sb(1) bond length is 1.32 Å. The Nb(1)-Sb(2) bond length is 1.34 Å. Fe(1) is bonded in a 2-coordinate geometry to one Sb(1) and one Sb(2) atom. The Fe(1)-Sb(1) bond length is 0.98 Å. The Fe(1)-Sb(2) bond length is 1.11 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one Nb(1), one Fe(1), and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 1.10 Å. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to one Nb(1), one Fe(1), and one Sb(1) atom.