data_[Ce20Ir8Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [17.1198]
_cell_length_b [6.8361]
_cell_length_c [7.2097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ce5(IrRu)2]
_chemical_formula_sum '[Ce20 Ir8 Ru8]'
_cell_volume [843.7694]
_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  0.0726  0.6799  0.7306  1.0
  Ce  Ce1  8  0.1492  0.1869  0.8503  1.0
  Ce  Ce2  4  0.2500  0.6216  0.0019  1.0
  Ru  Ru3  8  0.0787  0.0506  0.5496  1.0
  Ir  Ir4  4  0.0000  0.0000  0.9274  1.0
  Ir  Ir5  4  0.2500  0.0112  0.1456  1.0
]