data_[Nb8Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [19.6602]
_cell_length_b [14.2939]
_cell_length_c [6.9519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NbBr2]
_chemical_formula_sum '[Nb8 Br16]'
_cell_volume [1953.6279]
_cell_formula_units_Z [8]
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  0.4736  0.0803  0.5632  1
  Nb  Nb1  2  0.4916  0.3086  0.6839  1
  Nb  Nb2  2  0.5055  0.2460  0.3443  1
  Nb  Nb3  2  0.5292  0.4249  0.4214  1
  Br  Br4  2  0.3824  0.2172  0.5249  1
  Br  Br5  2  0.3971  0.0425  0.8801  1
  Br  Br6  2  0.4273  0.2808  0.0475  1
  Br  Br7  2  0.4355  0.4845  0.6837  1
  Br  Br8  2  0.5496  0.0631  0.2233  1
  Br  Br9  2  0.5840  0.1763  0.6659  1
  Br  Br10  2  0.6047  0.4141  0.7381  1
  Br  Br11  2  0.6194  0.3249  0.2237  1
]