data_[Ac12Al8Ir12]
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 [7.9074]
_cell_length_b [14.9237]
_cell_length_c [6.7508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ac3Al2Ir3]
_chemical_formula_sum '[Ac12 Al8 Ir12]'
_cell_volume [796.6415]
_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  0.0153  0.1076  0.3352  1
  Ac  Ac1  4  0.1340  0.7500  0.1276  1
  Al  Al2  8  0.1608  0.0893  0.8704  1
  Ir  Ir3  8  0.1532  0.5487  0.0868  1
  Ir  Ir4  4  0.2190  0.2500  0.0474  1
]