data_[Na16I16]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7383]
_cell_length_b [14.3902]
_cell_length_c [9.1041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.1245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaI]
_chemical_formula_sum '[Na16 I16]'
_cell_volume [1197.9562]
_cell_formula_units_Z [16]
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  8  0.0998  0.1234  0.1587  1
  Na  Na1  8  0.1871  0.3740  0.0444  1
  I  I2  8  0.1037  0.2840  0.6430  1
  I  I3  8  0.2117  0.0345  0.5583  1
]