data_[Mg2I4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  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 [5.5481]
_cell_length_b [5.4132]
_cell_length_c [9.4401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mg(IO3)2]
_chemical_formula_sum '[Mg2 I4 O12]'
_cell_volume [283.5064]
_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
[
  Mg  Mg0  2  0.2302  0.9243  0.7462  1.0
  I  I1  2  0.2656  0.5002  0.0637  1.0
  I  I2  2  0.2757  0.0304  0.3978  1.0
  O  O3  2  0.0159  0.1487  0.8794  1.0
  O  O4  2  0.0942  0.2158  0.2735  1.0
  O  O5  2  0.1502  0.1348  0.5661  1.0
  O  O6  2  0.3442  0.7062  0.9163  1.0
  O  O7  2  0.4441  0.7119  0.6011  1.0
  O  O8  2  0.4700  0.6396  0.1952  1.0
]