data_[Ce12Al3Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Al  1.6100  1.2500  0.6750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7793]
_cell_length_b [4.7793]
_cell_length_c [26.6177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce4AlRu2]
_chemical_formula_sum '[Ce12 Al3 Ru6]'
_cell_volume [526.5429]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2088  1
  Ce  Ce1  6  0.0000  0.0000  0.3869  1
  Al  Al2  3  0.0000  0.0000  0.0000  1
  Ru  Ru3  6  0.0000  0.0000  0.0963  1
]