data_[Ce36Si18C3]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.4013]
_cell_length_b [11.4013]
_cell_length_c [12.0865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce12Si6C]
_chemical_formula_sum '[Ce36 Si18 C3]'
_cell_volume [1360.6300]
_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  18  0.0508  0.1966  0.8760  1
  Ce  Ce1  18  0.0513  0.8440  0.3666  1
  Si  Si2  18  0.0055  0.5877  0.2491  1
  C  C3  3  0.0000  0.0000  0.0000  1
]