data_[Na4V4Br12]
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 [Pnma]
_cell_length_a [9.1908]
_cell_length_b [3.9598]
_cell_length_c [14.5349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaVBr3]
_chemical_formula_sum '[Na4 V4 Br12]'
_cell_volume [528.9711]
_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  0.0409  0.7500  0.6767  1.0
  V  V1  4  0.1695  0.2500  0.9549  1.0
  Br  Br2  4  0.0014  0.2500  0.1035  1.0
  Br  Br3  4  0.1689  0.2500  0.5217  1.0
  Br  Br4  4  0.1995  0.7500  0.2962  1.0
]