data_Nb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   10.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Br
_chemical_formula_sum   'Nb8 Br4'
_cell_volume   270.63
_cell_formula_units_Z   4
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  Nb4  1  0.0  0.0  0.21  1.0
  Nb  Nb5  1  0.0  0.0  0.0  1.0
  Nb  Nb6  1  0.47  0.01  0.81  1.0
  Nb  Nb7  1  0.27  0.73  0.6  1.0
  Nb  Nb8  1  0.53  0.01  0.81  1.0
  Nb  Nb9  1  0.0  0.46  0.81  1.0
  Nb  Nb10  1  0.74  0.28  0.6  1.0
  Nb  Nb11  1  0.21  0.73  0.6  1.0
  Br  Br0  1  0.74  0.58  0.8  1.0
  Br  Br1  1  0.0  0.16  0.01  1.0
  Br  Br2  1  0.0  0.16  0.62  1.0
  Br  Br3  1  0.74  0.58  0.41  1.0

data_Nb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   10.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Br
_chemical_formula_sum   'Nb8 Br4'
_cell_volume   270.63
_cell_formula_units_Z   4
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  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.21  1.0
  Nb  Nb2  1  0.0  0.46  0.81  1.0
  Nb  Nb3  1  0.21  0.73  0.6  1.0
  Nb  Nb4  1  0.27  0.73  0.6  1.0
  Nb  Nb5  1  0.47  0.01  0.81  1.0
  Nb  Nb6  1  0.53  0.01  0.81  1.0
  Nb  Nb7  1  0.74  0.28  0.6  1.0
  Br  Br8  1  0.0  0.16  0.01  1.0
  Br  Br9  1  0.0  0.16  0.62  1.0
  Br  Br10  1  0.74  0.58  0.41  1.0
  Br  Br11  1  0.74  0.58  0.8  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Br Br Br Br
Nb Nb Nb Nb Nb Nb Nb Nb Br Br Br Br 0 9 o o o 0 1 o o o 0 11 - - o 1 9 o o o 2 4 o o o 3 7 o o o 3 11 - o o 5 8 - o o 6 10 + o o 6 11 o o o 7 11 - o o 