data_[Nb8S16Br4]
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 [Ima2]
_cell_length_a [6.9894]
_cell_length_b [12.7797]
_cell_length_c [6.3014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Nb2S4Br]
_chemical_formula_sum '[Nb8 S16 Br4]'
_cell_volume [562.8494]
_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  4  0.0000  0.0000  0.7927  1
  Nb  Nb1  4  0.2500  0.6950  0.8715  1
  S  S2  8  0.0058  0.6957  0.1510  1
  S  S3  4  0.2500  0.5056  0.9993  1
  S  S4  4  0.2500  0.6139  0.5084  1
  Br  Br5  4  0.2500  0.1123  0.0260  1
]