data_[La4Ce8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ce  1.1200  1.8500  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1569]
_cell_length_b [8.2047]
_cell_length_c [7.5220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaCe2S5]
_chemical_formula_sum '[La4 Ce8 S20]'
_cell_volume [750.2752]
_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
[
  La  La0  4  0.0091  0.7500  0.9202  1
  Ce  Ce1  8  0.1805  0.0006  0.4925  1
  S  S2  8  0.1111  0.0445  0.8404  1
  S  S3  4  0.0028  0.7500  0.5294  1
  S  S4  4  0.1889  0.7500  0.1789  1
  S  S5  4  0.2189  0.2500  0.2123  1
]