data_[La2Ce2S6]
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 [Pmmn]
_cell_length_a [4.1024]
_cell_length_b [6.8856]
_cell_length_c [8.8872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LaCeS3]
_chemical_formula_sum '[La2 Ce2 S6]'
_cell_volume [251.0398]
_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
[
  La  La0  2  0.0000  0.5000  0.8517  1.0
  Ce  Ce1  2  0.0000  0.0000  0.6023  1.0
  S  S2  4  0.0000  0.2289  0.3305  1.0
  S  S3  2  0.0000  0.0000  0.9312  1.0
]