data_[Ce16Ir2Ru4]
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 [C2/m]
_cell_length_a [17.1899]
_cell_length_b [5.3330]
_cell_length_c [6.1670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce8IrRu2]
_chemical_formula_sum '[Ce16 Ir2 Ru4]'
_cell_volume [529.3681]
_cell_formula_units_Z [2]
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  0.0216  0.0000  0.2573  1.0
  Ce  Ce1  4  0.0951  0.5000  0.6969  1.0
  Ce  Ce2  4  0.1759  0.5000  0.3163  1.0
  Ce  Ce3  4  0.2076  0.0000  0.0897  1.0
  Ru  Ru4  4  0.1638  0.0000  0.5859  1.0
  Ir  Ir5  2  0.0000  0.5000  0.0000  1.0
]