data_[Ce4Se2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.3651]
_cell_length_b [4.1718]
_cell_length_c [8.2712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ce2SeS3]
_chemical_formula_sum '[Ce4 Se2 S6]'
_cell_volume [288.6420]
_cell_formula_units_Z [2]
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  2  0.0068  0.4483  0.9957  1
  Ce  Ce1  2  0.5479  0.0293  0.2542  1
  Se  Se2  2  0.6447  0.4922  0.0014  1
  S  S3  2  0.2727  0.1019  0.5205  1
  S  S4  2  0.2781  0.4038  0.7311  1
  S  S5  2  0.9107  0.0130  0.2520  1
]