data_[Ce3B18Ru36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.1211]
_cell_length_b [10.1211]
_cell_length_c [8.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce(BRu2)6]
_chemical_formula_sum '[Ce3 B18 Ru36]'
_cell_volume [721.6157]
_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  3  0.0000  0.0000  0.0000  1.0
  B  B1  18  0.0323  0.5161  0.2807  1.0
  Ru  Ru2  18  0.0000  0.3677  0.5000  1.0
  Ru  Ru3  18  0.0893  0.1786  0.3625  1.0
]