data_[Ac4H8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.1336]
_cell_length_b [4.4478]
_cell_length_c [6.8545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac(HI)2]
_chemical_formula_sum '[Ac4 H8 I8]'
_cell_volume [627.0851]
_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
[
  Ac  Ac0  4  0.1842  0.5000  0.7687  1
  H  H1  4  0.1709  0.5000  0.4076  1
  H  H2  4  0.2353  0.0000  0.9077  1
  I  I3  4  0.0704  0.0000  0.8049  1
  I  I4  4  0.1687  0.0000  0.3796  1
]