data_[Na2V4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  V  1.6300  1.3500  0.7775
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4510]
_cell_length_b [10.2655]
_cell_length_c [6.8173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na(VBr4)2]
_chemical_formula_sum '[Na2 V4 Br16]'
_cell_volume [932.5831]
_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
[
  Na  Na0  2  0.0000  0.0000  0.0000  1.0
  V  V1  4  0.1973  0.0000  0.6595  1.0
  Br  Br2  8  0.1129  0.1830  0.7633  1.0
  Br  Br3  4  0.1373  0.5000  0.1935  1.0
  Br  Br4  4  0.1893  0.0000  0.3140  1.0
]