data_[Na18I3F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.2565]
_cell_length_b [10.2565]
_cell_length_c [9.7880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na6IF12]
_chemical_formula_sum '[Na18 I3 F36]'
_cell_volume [891.7041]
_cell_formula_units_Z [3]
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  0.0172  0.2321  0.6292  1.0
  I  I1  3  0.0000  0.0000  0.0000  1.0
  F  F2  18  0.0151  0.2226  0.3942  1.0
  F  F3  18  0.0241  0.1725  0.8837  1.0
]