data_[Ce3B9Ir18]
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 [R3]
_cell_length_a [5.4946]
_cell_length_b [5.4946]
_cell_length_c [15.8522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ce(BIr2)3]
_chemical_formula_sum '[Ce3 B9 Ir18]'
_cell_volume [414.4755]
_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  3  0.0000  0.0000  0.0414  1
  B  B1  3  0.0000  0.0000  0.3411  1
  B  B2  3  0.0000  0.0000  0.6751  1
  B  B3  3  0.0000  0.0000  0.8710  1
  Ir  Ir4  9  0.0006  0.5006  0.1049  1
  Ir  Ir5  9  0.1036  0.3354  0.2523  1
]