data_[Ac8I12O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.7891]
_cell_length_b [4.4386]
_cell_length_c [12.9096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac2I3O]
_chemical_formula_sum '[Ac8 I12 O4]'
_cell_volume [978.6941]
_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  0.0693  0.5000  0.9590  1
  Ac  Ac1  4  0.1294  0.0000  0.2722  1
  I  I2  4  0.0352  0.0000  0.7331  1
  I  I3  4  0.1680  0.5000  0.5075  1
  I  I4  4  0.2204  0.0000  0.1211  1
  O  O5  4  0.0782  0.5000  0.1613  1
]