data_[Ac16Tl4Ir8]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3714]
_cell_length_b [14.7769]
_cell_length_c [14.9835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ac4TlIr2]
_chemical_formula_sum '[Ac16 Tl4 Ir8]'
_cell_volume [967.8779]
_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  0.0000  0.2341  0.6079  1
  Ac  Ac1  4  0.0000  0.0678  0.2500  1
  Ac  Ac2  4  0.0000  0.5000  0.0000  1
  Tl  Tl3  4  0.0000  0.3884  0.2500  1
  Ir  Ir4  8  0.0000  0.1324  0.0640  1
]