data_[Ce12Si12Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1542]
_cell_length_b [10.9550]
_cell_length_c [14.2712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce3Si3Ru2]
_chemical_formula_sum '[Ce12 Si12 Ru8]'
_cell_volume [649.4800]
_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  0.0000  0.0525  0.5977  1.0
  Ce  Ce1  4  0.0000  0.3298  0.7500  1.0
  Si  Si2  8  0.0000  0.3319  0.5341  1.0
  Si  Si3  4  0.0000  0.3812  0.2500  1.0
  Ru  Ru4  8  0.0000  0.2236  0.1178  1.0
]