data_[Ce6Al18Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5031]
_cell_length_b [4.1564]
_cell_length_c [9.9417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeAl3Ir2]
_chemical_formula_sum '[Ce6 Al18 Ir12]'
_cell_volume [650.7087]
_cell_formula_units_Z [6]
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
[
  Ce  Ce0  4  0.1626  0.0000  0.7075  1
  Ce  Ce1  2  0.0000  0.0000  0.0000  1
  Al  Al2  4  0.0437  0.0000  0.3528  1
  Al  Al3  4  0.1280  0.5000  0.2068  1
  Al  Al4  4  0.1770  0.5000  0.9661  1
  Al  Al5  4  0.2136  0.0000  0.3949  1
  Al  Al6  2  0.0000  0.5000  0.5000  1
  Ir  Ir7  4  0.0274  0.5000  0.7812  1
  Ir  Ir8  4  0.1375  0.5000  0.4580  1
  Ir  Ir9  4  0.1905  0.0000  0.1260  1
]