data_[Ce18Si3Se36]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5681]
_cell_length_b [12.5681]
_cell_length_c [11.7221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce6SiSe12]
_chemical_formula_sum '[Ce18 Si3 Se36]'
_cell_volume [1603.5268]
_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  0.0541  0.2744  0.6478  1.0
  Si  Si1  3  0.0000  0.0000  0.0000  1.0
  Se  Se2  18  0.0357  0.2187  0.3972  1.0
  Se  Se3  18  0.0546  0.1955  0.8890  1.0
]