data_[Ce8Si20Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.0124]
_cell_length_b [11.5699]
_cell_length_c [5.8964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ce2Si5Ir3]
_chemical_formula_sum '[Ce8 Si20 Ir12]'
_cell_volume [683.0535]
_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
[
  Ce  Ce0  8  0.2303  0.3684  0.0000  1.0
  Si  Si1  8  0.0000  0.2266  0.2500  1.0
  Si  Si2  8  0.1531  0.1072  0.0000  1.0
  Si  Si3  4  0.0000  0.5000  0.2500  1.0
  Ir  Ir4  8  0.1140  0.3610  0.5000  1.0
  Ir  Ir5  4  0.0000  0.0000  0.2500  1.0
]