data_[Ce6Al3B3Ir18]
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
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5808]
_cell_length_b [5.5808]
_cell_length_c [19.4433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce2AlBIr6]
_chemical_formula_sum '[Ce6 Al3 B3 Ir18]'
_cell_volume [524.4427]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2843  1
  Al  Al1  3  -0.0000  -0.0000  0.0000  1
  B  B2  3  -0.0000  -0.0000  0.5000  1
  Ir  Ir3  18  0.0118  0.5059  0.7685  1
]