data_[Ce4B12Ir20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4063]
_cell_length_b [10.0480]
_cell_length_c [14.5867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CeB3Ir5]
_chemical_formula_sum '[Ce4 B12 Ir20]'
_cell_volume [499.2518]
_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  4  0.0000  0.2103  0.2500  1
  B  B1  8  0.0000  0.3667  0.0385  1
  B  B2  4  0.0000  0.0452  0.7500  1
  Ir  Ir3  8  0.0000  0.2486  0.5826  1
  Ir  Ir4  8  0.0000  0.4875  0.1589  1
  Ir  Ir5  4  0.0000  0.0000  0.0000  1
]