data_[Na3I3]
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 [Pmm2]
_cell_length_a [5.7410]
_cell_length_b [11.8549]
_cell_length_c [17.4517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NaI]
_chemical_formula_sum '[Na3 I3]'
_cell_volume [1187.7362]
_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  2  0.5000  0.2206  0.4962  1
  Na  Na1  1  0.0000  0.0000  0.5182  1
  I  I2  2  0.0000  0.2409  0.4496  1
  I  I3  1  0.5000  0.0000  0.5901  1
]