data_[Ce12P6S4Cl2]
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 [17.7562]
_cell_length_b [4.0804]
_cell_length_c [8.1350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6P3S2Cl]
_chemical_formula_sum '[Ce12 P6 S4 Cl2]'
_cell_volume [574.3381]
_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  0.0000  0.2597  1.0
  Ce  Ce1  4  0.1665  0.5000  0.5845  1.0
  Ce  Ce2  4  0.1703  0.5000  0.0845  1.0
  P  P3  4  0.1656  0.0000  0.8337  1.0
  P  P4  2  0.0000  0.5000  0.5000  1.0
  S  S5  4  0.1668  0.0000  0.3333  1.0
  Cl  Cl6  2  0.0000  0.5000  0.0000  1.0
]