data_[Ce4Y6Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Y  1.2200  1.8000  1.0400
  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 [17.0952]
_cell_length_b [3.8954]
_cell_length_c [7.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2Y3ScS6]
_chemical_formula_sum '[Ce4 Y6 Sc2 S12]'
_cell_volume [507.6727]
_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  4  0.1666  0.0000  0.3349  1.0
  Y  Y1  4  0.1681  0.0000  0.8328  1.0
  Y  Y2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  2  0.0000  0.5000  0.0000  1.0
  S  S4  4  0.0027  0.0000  0.7629  1.0
  S  S5  4  0.1617  0.5000  0.0745  1.0
  S  S6  4  0.1638  0.5000  0.5896  1.0
]