data_NbBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBBr2
_chemical_formula_sum   'Nb1 B1 Br2'
_cell_volume   72.98
_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  Nb3  1  0.0  0.0  0.48  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.62  0.62  0.86  1.0
  Br  Br2  1  0.62  0.62  0.1  1.0

data_NbBBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbBBr2
_chemical_formula_sum   'Nb2 B2 Br4'
_cell_volume   145.96
_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  0.48  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.12  0.5  0.1  1.0
  Br  Br3  2  0.12  0.5  0.86  1.0

Nb B Br Br
NbBBr2 crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a distorted bent 120 degrees geometry to one Br(1) and one Br(2) atom. The Nb(1)-Br(1) bond length is 3.18 Å. The Nb(1)-Br(2) bond length is 3.18 Å. B(1) is bonded in a 6-coordinate geometry to three equivalent Br(1) and three equivalent Br(2) atoms. There is one shorter (1.99 Å) and two longer (2.53 Å) B(1)-Br(1) bond lengths. There is one shorter (1.89 Å) and two longer (2.46 Å) B(1)-Br(2) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one Nb(1), three equivalent B(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 1.65 Å. In the second Br site, Br(2) is bonded in a 1-coordinate geometry to one Nb(1), three equivalent B(1), and one Br(1) atom.