data_[Ce6Y2S12]
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/c]
_cell_length_a [6.8245]
_cell_length_b [7.4547]
_cell_length_c [12.2040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce3YS6]
_chemical_formula_sum '[Ce6 Y2 S12]'
_cell_volume [517.2714]
_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  0.2113  0.0928  0.7498  1.0
  Ce  Ce1  2  0.5000  0.0000  0.5000  1.0
  Y  Y2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0961  0.1891  0.4210  1.0
  S  S4  4  0.2395  0.6839  0.4218  1.0
  S  S5  4  0.4005  0.0652  0.2456  1.0
]