data_[Na18V6Cl36]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.3709]
_cell_length_b [11.3709]
_cell_length_c [13.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na3VCl6]
_chemical_formula_sum '[Na18 V6 Cl36]'
_cell_volume [1518.8041]
_cell_formula_units_Z [6]
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  18  0.0518  0.7801  0.6997  1.0
  V  V1  3  0.0000  0.0000  0.0000  1.0
  V  V2  3  0.0000  0.0000  0.5000  1.0
  Cl  Cl3  18  0.0216  0.8364  0.9002  1.0
  Cl  Cl4  18  0.0326  0.8473  0.3962  1.0
]