data_[Mg40H24I96]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [18.1689]
_cell_length_b [18.1689]
_cell_length_c [18.1689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mg5(HI4)3]
_chemical_formula_sum '[Mg40 H24 I96]'
_cell_volume [5997.6969]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.3750  1
  Mg  Mg1  16  0.0000  0.0000  0.0000  1
  H  H2  24  0.0000  0.2500  0.1250  1
  I  I3  96  0.0345  0.0629  0.6456  1
]