data_[Al4H4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2110]
_cell_length_b [11.9024]
_cell_length_c [8.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlHI5]
_chemical_formula_sum '[Al4 H4 I20]'
_cell_volume [1477.4214]
_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
[
  Al  Al0  4  0.1036  0.2500  0.3564  1
  H  H1  4  0.1856  0.7500  0.4124  1
  I  I2  8  0.0886  0.0734  0.1951  1
  I  I3  4  0.0112  0.7500  0.4160  1
  I  I4  4  0.2018  0.2500  0.8536  1
  I  I5  4  0.2276  0.7500  0.9791  1
]