data_Nb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   8.42
_cell_angle_alpha   99.78
_cell_angle_beta   99.78
_cell_angle_gamma   30.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Br
_chemical_formula_sum   'Nb4 Br2'
_cell_volume   136.52
_cell_formula_units_Z   2
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  0.47  0.0  0.05  1.0
  Nb  Nb3  1  0.07  0.0  0.02  1.0
  Nb  Nb4  1  0.04  0.0  0.24  1.0
  Nb  Nb5  1  0.43  0.0  0.27  1.0
  Br  Br0  1  0.87  0.0  0.92  1.0
  Br  Br1  1  0.63  0.0  0.37  1.0

data_Nb2Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.0
_cell_length_b   5.69
_cell_length_c   8.42
_cell_angle_alpha   99.78
_cell_angle_beta   90.0
_cell_angle_gamma   105.27
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb2Br
_chemical_formula_sum   'Nb4 Br2'
_cell_volume   136.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.29  0.59  1.0
  Nb  Nb1  2  0.0  0.32  0.38  1.0
  Br  Br2  2  0.0  0.12  0.28  1.0

Nb Nb Nb Nb Br Br