data_[Cu2I4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6489]
_cell_length_b [5.2746]
_cell_length_c [9.3284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cu(IO3)2]
_chemical_formula_sum '[Cu2 I4 O12]'
_cell_volume [275.6945]
_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
[
  Cu  Cu0  2  0.2194  0.4007  0.7460  1.0
  I  I1  2  0.2584  0.4919  0.4022  1.0
  I  I2  2  0.2665  0.0009  0.0655  1.0
  O  O3  2  0.0202  0.1919  0.1159  1.0
  O  O4  2  0.0887  0.7187  0.2723  1.0
  O  O5  2  0.1342  0.5977  0.5670  1.0
  O  O6  2  0.3581  0.2068  0.9184  1.0
  O  O7  2  0.4558  0.1578  0.5821  1.0
  O  O8  2  0.4983  0.1242  0.2083  1.0
]