data_[Ce12P2S4Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0005]
_cell_length_b [12.1261]
_cell_length_c [6.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6PS2Cl3]
_chemical_formula_sum '[Ce12 P2 S4 Cl6]'
_cell_volume [556.8627]
_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  8  0.2468  0.1671  0.2386  1.0
  Ce  Ce1  4  0.2443  0.5000  0.2366  1.0
  P  P2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3328  0.0000  1.0
  Cl  Cl4  4  0.0000  0.1642  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]