data_[Ac12Tl20]
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
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.8354]
_cell_length_b [8.7732]
_cell_length_c [11.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ac3Tl5]
_chemical_formula_sum '[Ac12 Tl20]'
_cell_volume [1068.7290]
_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  0.2033  0.0000  0.0000  1
  Ac  Ac1  4  0.0000  0.3679  0.2500  1
  Tl  Tl2  8  0.0000  0.3084  0.5486  1
  Tl  Tl3  8  0.2101  0.2929  0.7500  1
  Tl  Tl4  4  0.0000  0.0187  0.7500  1
]