data_[Cs4Ce4Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [C2/m]
_cell_length_a [7.0431]
_cell_length_b [12.1143]
_cell_length_c [8.5274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Ce2ScS6]
_chemical_formula_sum '[Cs4 Ce4 Sc2 S12]'
_cell_volume [699.4984]
_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
[
  Cs  Cs0  4  0.0000  0.1677  0.0000  1.0
  Ce  Ce1  4  0.0000  0.3337  0.5000  1.0
  Sc  Sc2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2173  0.1595  0.6746  1.0
  S  S4  4  0.2439  0.5000  0.6737  1.0
]