data_[Mg4H80C40S8I8O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7818]
_cell_length_b [16.6106]
_cell_length_c [11.6965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgH20C10S2I2O9]
_chemical_formula_sum '[Mg4 H80 C40 S8 I8 O36]'
_cell_volume [1894.7009]
_cell_formula_units_Z [4]
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  4  0.0000  0.2098  0.2500  1
  H  H1  8  0.0083  0.0251  0.3827  1
  H  H2  8  0.0917  0.4040  0.3848  1
  H  H3  8  0.1175  0.2905  0.5793  1
  H  H4  8  0.1255  0.0210  0.7929  1
  H  H5  8  0.1308  0.4368  0.2451  1
  H  H6  8  0.1510  0.3083  0.7309  1
  H  H7  8  0.1757  0.1461  0.6465  1
  H  H8  8  0.1869  0.4346  0.6298  1
  H  H9  8  0.2006  0.1126  0.4636  1
  H  H10  8  0.2330  0.1815  0.7870  1
  C  C11  8  0.0538  0.0295  0.2997  1
  C  C12  8  0.1140  0.3837  0.2985  1
  C  C13  8  0.1969  0.3060  0.6476  1
  C  C14  8  0.2366  0.3288  0.3006  1
  C  C15  8  0.2384  0.1144  0.3774  1
  S  S16  8  0.1301  0.1808  0.9901  1
  I  I17  8  0.1450  0.4170  0.9546  1
  O  O18  8  0.0249  0.1250  0.9407  1
  O  O19  8  0.0978  0.2131  0.1034  1
  O  O20  8  0.1249  0.1048  0.2933  1
  O  O21  8  0.1949  0.2531  0.3467  1
  O  O22  4  0.0000  0.3378  0.2500  1
]