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 [8.2755]
_cell_length_b [16.6247]
_cell_length_c [6.6858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaVBr4]
_chemical_formula_sum '[Na4 V4 Br16]'
_cell_volume [769.9368]
_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  0.4187  0.2500  1
  V  V1  4  0.0000  0.0677  0.7500  1
  Br  Br2  8  0.2067  0.0480  0.2125  1
  Br  Br3  8  0.2146  0.1708  0.7597  1
]