data_NbAlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   140.44
_cell_angle_beta   140.44
_cell_angle_gamma   57.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlBr2
_chemical_formula_sum   'Nb1 Al1 Br2'
_cell_volume   89.05
_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  0.05  0.66  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.05  0.0  0.66  1.0
  Br  Br2  1  0.0  0.0  0.31  1.0

data_NbAlBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   6.05
_cell_angle_alpha   109.78
_cell_angle_beta   109.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlBr2
_chemical_formula_sum   'Nb1 Al1 Br2'
_cell_volume   89.05
_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  Nb0  1  0.61  0.66  0.61  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.31  0.31  0.31  1.0
  Br  Br3  1  0.66  0.61  0.61  1.0

Nb Al Br Br
Nb Al Br Br 0 2 o o o 0 1 o o + 0 3 o o o 1 2 o o - 1 3 o o o 2 3 o o o 
NbAlBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbAlBr2 cluster. Nb(1) is bonded in a single-bond geometry to one Br(1) and one Br(2) atom. The Nb(1)-Br(1) bond length is 0.27 Å. The Nb(1)-Br(2) bond length is 1.87 Å. Al(1) is bonded in a distorted single-bond geometry to one Br(2) atom. The Al(1)-Br(2) bond length is 1.89 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second Br site, Br(2) is bonded in a distorted linear geometry to one Nb(1) and one Al(1) atom.