data_[Ce16Ir10Ru2]
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 [I-4]
_cell_length_a [8.6585]
_cell_length_b [8.6585]
_cell_length_c [8.7306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ce8Ir5Ru]
_chemical_formula_sum '[Ce16 Ir10 Ru2]'
_cell_volume [654.5313]
_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  8  0.0582  0.8052  0.1861  1
  Ce  Ce1  8  0.0600  0.6910  0.5670  1
  Ir  Ir2  8  0.1219  0.7498  0.8755  1
  Ir  Ir3  2  0.0000  0.0000  0.5000  1
  Ru  Ru4  2  0.0000  0.5000  0.2500  1
]