data_[Nb4Br16O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2710]
_cell_length_b [11.4623]
_cell_length_c [6.1151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2Br8O]
_chemical_formula_sum '[Nb4 Br16 O2]'
_cell_volume [849.2409]
_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  0.0547  0.0000  0.7203  1
  Br  Br1  8  0.1134  0.1458  0.4130  1
  Br  Br2  4  0.0733  0.5000  0.6480  1
  Br  Br3  4  0.2457  0.5000  0.1117  1
  O  O4  2  0.0000  0.0000  0.0000  1
]