data_[Cs6I2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [9.1334]
_cell_length_b [7.9601]
_cell_length_c [6.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cs3IO4]
_chemical_formula_sum '[Cs6 I2 O8]'
_cell_volume [463.9936]
_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
[
  Cs  Cs0  4  0.2423  0.6765  0.0417  1.0
  Cs  Cs1  2  0.0000  0.8577  0.5434  1.0
  I  I2  2  0.0000  0.1793  0.0375  1.0
  O  O3  4  0.1871  0.3008  0.0386  1.0
  O  O4  2  0.0000  0.1846  0.7444  1.0
  O  O5  2  0.0000  0.9327  0.0294  1.0
]