data_[Ac18Ir3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.5897]
_cell_length_b [11.5897]
_cell_length_c [20.0093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac6IrI12]
_chemical_formula_sum '[Ac18 Ir3 I36]'
_cell_volume [2327.5986]
_cell_formula_units_Z [3]
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  18  0.0695  0.5348  0.7545  1
  Ir  Ir1  3  0.0000  0.0000  0.0000  1
  I  I2  18  0.0427  0.5213  0.4042  1
  I  I3  18  0.0882  0.5441  0.0913  1
]