data_[Ce2Y6S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0862]
_cell_length_b [3.9832]
_cell_length_c [11.3727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce(YS2)3]
_chemical_formula_sum '[Ce2 Y6 S12]'
_cell_volume [475.2563]
_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  2  0.0487  0.2500  0.1935  1.0
  Y  Y1  2  0.1598  0.2500  0.5860  1.0
  Y  Y2  2  0.3194  0.7500  0.9995  1.0
  Y  Y3  2  0.4417  0.2500  0.3327  1.0
  S  S4  2  0.0827  0.7500  0.4041  1.0
  S  S5  2  0.1153  0.2500  0.9624  1.0
  S  S6  2  0.1940  0.7500  0.7505  1.0
  S  S7  2  0.2632  0.7500  0.2282  1.0
  S  S8  2  0.3936  0.2500  0.5574  1.0
  S  S9  2  0.4793  0.2500  0.1120  1.0
]