data_NbSeBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   7.5
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   98.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSeBr3
_chemical_formula_sum   'Nb4 Se4 Br12'
_cell_volume   680.13
_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  0.11  0.71  0.78  1.0
  Nb  Nb1  1  0.31  0.71  0.24  1.0
  Nb  Nb2  1  0.22  0.79  0.9  1.0
  Nb  Nb3  1  0.02  0.79  0.44  1.0
  Se  Se4  1  0.7  0.9  0.56  1.0
  Se  Se5  1  0.79  0.6  0.9  1.0
  Se  Se6  1  0.63  0.6  0.12  1.0
  Se  Se7  1  0.54  0.9  0.78  1.0
  Br  Br8  1  0.99  0.76  0.69  1.0
  Br  Br9  1  0.43  0.76  0.33  1.0
  Br  Br10  1  0.34  0.74  0.99  1.0
  Br  Br11  1  0.9  0.74  0.35  1.0
  Br  Br12  1  0.2  0.26  0.83  1.0
  Br  Br13  1  0.22  0.26  0.19  1.0
  Br  Br14  1  0.13  0.25  0.85  1.0
  Br  Br15  1  0.11  0.25  0.49  1.0
  Br  Br16  1  0.37  0.44  0.19  1.0
  Br  Br17  1  0.28  0.07  0.85  1.0
  Br  Br18  1  0.96  0.07  0.49  1.0
  Br  Br19  1  0.05  0.44  0.83  1.0

data_NbSeBr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.15
_cell_length_b   7.5
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   98.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbSeBr3
_chemical_formula_sum   'Nb4 Se4 Br12'
_cell_volume   680.13
_cell_formula_units_Z   4
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  0.05  0.54  0.56  1.0
  Nb  Nb1  2  0.14  0.46  0.9  1.0
  Se  Se2  2  0.37  0.65  0.44  1.0
  Se  Se3  2  0.46  0.35  0.78  1.0
  Br  Br4  2  0.04  0.01  0.49  1.0
  Br  Br5  2  0.05  0.01  0.85  1.0
  Br  Br6  2  0.12  0.81  0.51  1.0
  Br  Br7  2  0.18  0.49  0.65  1.0
  Br  Br8  2  0.21  0.19  0.85  1.0
  Br  Br9  2  0.27  0.51  0.99  1.0

Nb Nb Nb Nb Se Se Se Se Br Br Br Br Br Br Br Br Br Br Br Br