data_Nb(SBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.66
_cell_length_c   8.34
_cell_angle_alpha   89.09
_cell_angle_beta   68.21
_cell_angle_gamma   60.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb(SBr)2
_chemical_formula_sum   'Nb2 S4 Br4'
_cell_volume   292.67
_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  Nb0  1  0.66  0.07  0.0  1.0
  Nb  Nb1  1  0.34  0.15  0.58  1.0
  S  S2  1  0.82  1.0  0.7  1.0
  S  S3  1  0.18  0.22  0.88  1.0
  S  S4  1  0.26  0.38  0.54  1.0
  S  S5  1  0.75  0.84  0.04  1.0
  Br  Br6  1  0.62  0.99  0.55  1.0
  Br  Br7  1  0.38  0.23  0.03  1.0
  Br  Br8  1  0.43  0.6  0.03  1.0
  Br  Br9  1  0.57  0.62  0.55  1.0

data_Nb(SBr)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.65
_cell_length_b   6.66
_cell_length_c   8.34
_cell_angle_alpha   89.09
_cell_angle_beta   68.21
_cell_angle_gamma   60.71
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb(SBr)2
_chemical_formula_sum   'Nb2 S4 Br4'
_cell_volume   292.67
_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  0.34  0.04  0.29  1.0
  S  S1  2  0.18  0.11  0.59  1.0
  S  S2  2  0.26  0.27  0.25  1.0
  Br  Br3  2  0.38  0.12  0.74  1.0
  Br  Br4  2  0.43  0.49  0.74  1.0

Nb Nb S S S S Br Br Br Br