data_[Ac4Al12Ir4]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6216]
_cell_length_b [4.3069]
_cell_length_c [11.3663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AcAl3Ir]
_chemical_formula_sum '[Ac4 Al12 Ir4]'
_cell_volume [422.0579]
_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  0.1833  0.2500  0.0109  1
  Al  Al1  4  0.0496  0.2500  0.5799  1
  Al  Al2  4  0.1235  0.7500  0.7737  1
  Al  Al3  4  0.1389  0.7500  0.2273  1
  Ir  Ir4  4  0.1047  0.2500  0.3547  1
]