data_[Ac24Tl12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.8843]
_cell_length_b [15.5077]
_cell_length_c [8.1838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ac6Tl3I]
_chemical_formula_sum '[Ac24 Tl12 I4]'
_cell_volume [1635.1825]
_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  8  0.1764  0.2952  0.7685  1
  Ac  Ac1  8  0.2132  0.4582  0.3876  1
  Ac  Ac2  4  0.0000  0.0104  0.2374  1
  Ac  Ac3  4  0.0000  0.2970  0.3161  1
  Tl  Tl4  8  0.1387  0.1296  0.5141  1
  Tl  Tl5  4  0.0000  0.4702  0.6487  1
  I  I6  4  0.0000  0.1723  0.9719  1
]