data_[Nb2S2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.0789]
_cell_length_b [12.6407]
_cell_length_c [18.1169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbSBr3]
_chemical_formula_sum '[Nb2 S2 Br6]'
_cell_volume [1621.1306]
_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  2  0.0922  0.0000  0.4989  1
  S  S1  2  0.2219  0.0000  0.3918  1
  Br  Br2  4  0.1956  0.1585  0.5638  1
  Br  Br3  2  0.2512  0.5000  0.4816  1
]