data_[Ca2I4O8]
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 [P2_1/c]
_cell_length_a [4.6474]
_cell_length_b [8.1476]
_cell_length_c [7.5303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(IO2)2]
_chemical_formula_sum '[Ca2 I4 O8]'
_cell_volume [269.2458]
_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  2  0.0000  0.0000  0.0000  1
  I  I1  4  0.3148  0.1199  0.6369  1
  O  O2  4  0.0062  0.5084  0.1909  1
  O  O3  4  0.4496  0.6581  0.6058  1
]