data_[Ce4Sn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2272]
_cell_length_b [4.0977]
_cell_length_c [13.8059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeSnS3]
_chemical_formula_sum '[Ce4 Sn4 S12]'
_cell_volume [578.5730]
_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  0.1712  0.2500  0.0395  1.0
  Sn  Sn1  4  0.0435  0.2500  0.6558  1.0
  S  S2  4  0.0164  0.7500  0.1049  1.0
  S  S3  4  0.1651  0.2500  0.4844  1.0
  S  S4  4  0.1962  0.7500  0.7073  1.0
]