data_[Na2Cl2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6872]
_cell_length_b [8.2576]
_cell_length_c [4.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaClF6]
_chemical_formula_sum '[Na2 Cl2 F12]'
_cell_volume [227.6316]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl1  2  0.0000  0.5000  0.5000  1.0
  F  F2  8  0.1508  0.3461  0.7416  1.0
  F  F3  4  0.2445  0.0000  0.6628  1.0
]