data_[Ac20Al8Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [17.8295]
_cell_length_b [8.5860]
_cell_length_c [8.4958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ac5(AlTl)2]
_chemical_formula_sum '[Ac20 Al8 Tl8]'
_cell_volume [1300.5642]
_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  16  0.1345  0.1865  0.3234  1
  Ac  Ac1  4  0.0000  0.0000  0.0000  1
  Al  Al2  8  0.0000  0.1092  0.6126  1
  Tl  Tl3  8  0.2175  0.0000  0.0000  1
]