data_[Na4V4Br16]
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/c]
_cell_length_a [8.3307]
_cell_length_b [16.9288]
_cell_length_c [6.6666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaVBr4]
_chemical_formula_sum '[Na4 V4 Br16]'
_cell_volume [785.2744]
_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
[
  Na  Na0  4  0.0000  0.4169  0.2500  1.0
  V  V1  4  0.0000  0.0695  0.7500  1.0
  Br  Br2  8  0.2106  0.0442  0.2078  1.0
  Br  Br3  8  0.2126  0.1708  0.7581  1.0
]