data_[Na16I4O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1368]
_cell_length_b [6.6786]
_cell_length_c [6.4571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8102]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na4IO]
_chemical_formula_sum '[Na16 I4 O4]'
_cell_volume [730.2885]
_cell_formula_units_Z [4]
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  0.0944  0.2609  0.4728  1
  Na  Na1  4  0.0000  0.2945  0.0000  1
  Na  Na2  4  0.1937  0.5000  0.1580  1
  I  I3  4  0.2436  0.0000  0.2708  1
  O  O4  4  0.0732  0.5000  0.2334  1
]