data_[Ce16P8S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4527]
_cell_length_b [11.4619]
_cell_length_c [8.1003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce8P4S3]
_chemical_formula_sum '[Ce16 P8 S6]'
_cell_volume [753.0971]
_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  0.0000  0.2483  0.0000  1.0
  Ce  Ce1  4  0.0000  0.2503  0.5000  1.0
  Ce  Ce2  4  0.2479  0.0000  0.4949  1.0
  Ce  Ce3  4  0.2495  0.0000  0.0007  1.0
  P  P4  4  0.2500  0.2500  0.0000  1.0
  P  P5  2  0.0000  0.0000  0.0000  1.0
  P  P6  2  0.0000  0.5000  0.5000  1.0
  S  S7  4  0.2500  0.2500  0.5000  1.0
  S  S8  2  0.0000  0.0000  0.5000  1.0
]