data_[Na6I2O8]
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 [Pmn2_1]
_cell_length_a [7.7275]
_cell_length_b [6.7290]
_cell_length_c [5.0150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na3IO4]
_chemical_formula_sum '[Na6 I2 O8]'
_cell_volume [260.7746]
_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  4  0.2419  0.6669  0.0532  1.0
  Na  Na1  2  0.0000  0.8318  0.5536  1.0
  I  I2  2  0.0000  0.1683  0.0484  1.0
  O  O3  4  0.2182  0.3184  0.0455  1.0
  O  O4  2  0.0000  0.1704  0.6751  1.0
  O  O5  2  0.0000  0.8755  0.0410  1.0
]