data_NbSbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.6
_cell_length_b   11.6
_cell_length_c   11.6
_cell_angle_alpha   16.38
_cell_angle_beta   16.38
_cell_angle_gamma   16.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSbBr2
_chemical_formula_sum   'Nb1 Sb1 Br2'
_cell_volume   108.29
_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  Nb2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.17  1.0
  Br  Br0  1  0.0  0.0  0.55  1.0
  Br  Br1  1  0.0  0.0  0.78  1.0

data_NbSbBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.73
_cell_length_b   3.31
_cell_length_c   11.6
_cell_angle_alpha   90.0
_cell_angle_beta   99.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbSbBr2
_chemical_formula_sum   'Nb2 Sb2 Br4'
_cell_volume   216.59
_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  0.0  0.0  0.0  1.0
  Sb  Sb1  2  0.0  0.0  0.83  1.0
  Br  Br2  2  0.0  0.0  0.22  1.0
  Br  Br3  2  0.0  0.0  0.45  1.0

Nb Sb Br Br
Nb Sb Br Br 0 1 o o o 0 3 o o - 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
NbSbBr2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NbSbBr2 clusters. Nb(1) is bonded in a linear geometry to one Sb(1) and one Br(2) atom. The Nb(1)-Sb(1) bond length is 1.94 Å. The Nb(1)-Br(2) bond length is 2.50 Å. Sb(1) is bonded in a single-bond geometry to one Nb(1) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Br(2) atom. The Br(1)-Br(2) bond length is 2.73 Å. In the second Br site, Br(2) is bonded in a single-bond geometry to one Nb(1) and one Br(1) atom.