data_Nb3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   67.67
_cell_angle_beta   67.67
_cell_angle_gamma   67.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Br2
_chemical_formula_sum   'Nb6 Br4'
_cell_volume   193.8
_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  Nb4  1  0.86  0.47  0.91  1.0
  Nb  Nb5  1  0.43  0.51  0.91  1.0
  Nb  Nb6  1  0.71  0.01  0.91  1.0
  Nb  Nb7  1  0.29  0.99  0.28  1.0
  Nb  Nb8  1  0.57  0.49  0.28  1.0
  Nb  Nb9  1  0.14  0.53  0.28  1.0
  Br  Br0  1  0.0  0.0  0.63  1.0
  Br  Br1  1  0.0  0.0  0.47  1.0
  Br  Br2  1  0.0  0.0  0.72  1.0
  Br  Br3  1  0.0  0.0  0.57  1.0

data_Nb3Br2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   67.67
_cell_angle_beta   67.67
_cell_angle_gamma   67.67
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb3Br2
_chemical_formula_sum   'Nb6 Br4'
_cell_volume   193.8
_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  0.01  0.71  0.32  1.0
  Nb  Nb1  2  0.47  0.86  0.32  1.0
  Nb  Nb2  2  0.49  0.57  0.68  1.0
  Br  Br3  2  0.0  0.0  0.03  1.0
  Br  Br4  2  0.0  0.0  0.13  1.0

Nb Nb Nb Nb Nb Nb Br Br Br Br