data_[Ce4Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1725]
_cell_length_b [9.5507]
_cell_length_c [6.5120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeScS3]
_chemical_formula_sum '[Ce4 Sc4 S12]'
_cell_volume [446.0882]
_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  0.1001  0.2500  0.0368  1.0
  Sc  Sc1  4  0.0000  0.0000  0.5000  1.0
  S  S2  8  0.1866  0.5626  0.8225  1.0
  S  S3  4  0.0381  0.7500  0.3705  1.0
]