data_[Ce4Y12Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Y  1.2200  1.8000  1.0400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.8207]
_cell_length_b [13.6040]
_cell_length_c [7.0618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [CeY3Ir2]
_chemical_formula_sum '[Ce4 Y12 Ir8]'
_cell_volume [655.2575]
_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  0.0000  0.0000  1.0
  Y  Y1  8  0.0000  0.2440  0.2500  1.0
  Y  Y2  4  0.0000  0.5000  0.2500  1.0
  Ir  Ir3  8  0.2321  0.6313  0.5000  1.0
]