data_[Mo2I2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.8953]
_cell_length_b [9.7365]
_cell_length_c [4.8914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MoIO6]
_chemical_formula_sum '[Mo2 I2 O12]'
_cell_volume [226.8381]
_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
[
  Mo  Mo0  2  0.0000  0.0000  0.0000  1
  I  I1  2  0.0000  0.5000  0.5000  1
  O  O2  8  0.2297  0.3691  0.7334  1
  O  O3  4  0.2433  0.0000  0.7515  1
]