data_[Nb4Br16]
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 [C2/m]
_cell_length_a [13.4538]
_cell_length_b [7.2613]
_cell_length_c [9.1727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbBr4]
_chemical_formula_sum '[Nb4 Br16]'
_cell_volume [681.8275]
_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  0.2168  0.0000  1.0
  Br  Br1  8  0.0259  0.2444  0.2931  1.0
  Br  Br2  4  0.1733  0.5000  0.1446  1.0
  Br  Br3  4  0.2005  0.0000  0.1668  1.0
]