data_[Nb16S16Br16]
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 [F-43m]
_cell_length_a [10.3937]
_cell_length_b [10.3937]
_cell_length_c [10.3937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NbSBr]
_chemical_formula_sum '[Nb16 S16 Br16]'
_cell_volume [1122.8081]
_cell_formula_units_Z [16]
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  16  0.1490  0.1490  0.6490  1.0
  S  S1  16  0.1212  0.1212  0.8788  1.0
  Br  Br2  16  0.1219  0.1219  0.3781  1.0
]