data_[Ce18S6O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.8429]
_cell_length_b [6.8429]
_cell_length_c [20.4570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce3SO3]
_chemical_formula_sum '[Ce18 S6 O18]'
_cell_volume [829.5807]
_cell_formula_units_Z [6]
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  0.0010  0.6599  0.9058  1.0
  S  S1  6  0.0000  0.0000  0.3333  1.0
  O  O2  18  0.0023  0.6746  0.1224  1.0
]