data_[Nb2S2Br2]
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 [P-1]
_cell_length_a [3.4347]
_cell_length_b [5.1000]
_cell_length_c [8.6957]
_cell_angle_alpha [92.4645]
_cell_angle_beta [90.9731]
_cell_angle_gamma [89.9843]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbSBr]
_chemical_formula_sum '[Nb2 S2 Br2]'
_cell_volume [152.1587]
_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  0.2535  0.1912  0.0837  1.0
  S  S1  2  0.2552  0.7147  0.1126  1.0
  Br  Br2  2  0.2364  0.7656  0.6800  1.0
]