data_[Nb8V8Br28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2272]
_cell_length_b [12.0976]
_cell_length_c [12.0948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb2V2Br7]
_chemical_formula_sum '[Nb8 V8 Br28]'
_cell_volume [1377.4599]
_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  8  0.0457  0.0256  0.1613  1
  V  V1  8  0.1321  0.1627  0.3262  1
  Br  Br2  8  0.0984  0.1626  0.5306  1
  Br  Br3  8  0.2189  0.0454  0.8810  1
  Br  Br4  8  0.2309  0.3472  0.8074  1
  Br  Br5  4  0.0000  0.3399  0.2500  1
]