data_Nb2GaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2GaBr
_chemical_formula_sum   'Nb2 Ga1 Br1'
_cell_volume   73.79
_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  0.67  0.0  0.16  1.0
  Nb  Nb3  1  0.67  0.0  0.68  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.42  1.0

data_Nb2GaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2GaBr
_chemical_formula_sum   'Nb2 Ga1 Br1'
_cell_volume   73.79
_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  0.67  0.0  0.16  1.0
  Nb  Nb1  1  0.67  0.0  0.68  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.42  1.0

Nb Nb Ga Br
Nb2GaBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Nb2GaBr cluster. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Ga(1) and one Br(1) atom. The Nb(1)-Ga(1) bond length is 1.75 Å. The Nb(1)-Br(1) bond length is 2.50 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Br(1) atom. The Nb(2)-Br(1) bond length is 2.50 Å. Ga(1) is bonded in a distorted single-bond geometry to one Nb(1) atom. Br(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom.