data_[Nb4I2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5599]
_cell_length_b [12.2121]
_cell_length_c [8.8525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2IBr8]
_chemical_formula_sum '[Nb4 I2 Br16]'
_cell_volume [923.4201]
_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  4  0.1308  0.0000  0.7062  1
  I  I1  2  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.0897  0.2011  0.7091  1
  Br  Br3  4  0.0916  0.5000  0.2085  1
  Br  Br4  4  0.1871  0.0000  0.4246  1
]