data_[Ce4S12]
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
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4933]
_cell_length_b [19.0045]
_cell_length_c [4.0752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CeS3]
_chemical_formula_sum '[Ce4 S12]'
_cell_volume [425.4384]
_cell_formula_units_Z [4]
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  4  0.0000  0.3213  0.2500  1
  S  S1  8  0.1877  0.4067  0.7500  1
  S  S2  4  0.0000  0.2203  0.7500  1
]