data_[Ca6I2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.9658]
_cell_length_b [8.1080]
_cell_length_c [7.1772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca3IO4]
_chemical_formula_sum '[Ca6 I2 O8]'
_cell_volume [288.9688]
_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
[
  Ca  Ca0  4  0.0000  0.2332  0.3346  1
  Ca  Ca1  2  0.0000  0.5000  0.8728  1
  I  I2  2  0.0000  0.0000  0.7148  1
  O  O3  4  0.0000  0.2691  0.6731  1
  O  O4  2  0.0000  0.0000  0.1800  1
  O  O5  2  0.0000  0.5000  0.2038  1
]