data_[Al20Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3169]
_cell_length_b [9.1815]
_cell_length_c [5.4438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al5Ir3]
_chemical_formula_sum '[Al20 Ir12]'
_cell_volume [476.4836]
_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
[
  Al  Al0  8  0.1005  0.2221  0.0112  1
  Al  Al1  8  0.2225  0.0457  0.6737  1
  Al  Al2  4  0.0000  0.4922  0.7500  1
  Ir  Ir3  8  0.1520  0.3187  0.5943  1
  Ir  Ir4  4  0.0000  0.0380  0.2500  1
]