data_[Ce4Cu4Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Cu  1.9000  1.3500  0.8200
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1601]
_cell_length_b [4.0067]
_cell_length_c [10.6260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeCuPbS3]
_chemical_formula_sum '[Ce4 Cu4 Pb4 S12]'
_cell_volume [558.6487]
_cell_formula_units_Z [4]
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  0.0000  0.5000  0.0000  1.0
  Ce  Ce1  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu2  4  0.0258  0.0000  0.2530  1.0
  Pb  Pb3  4  0.2432  0.5000  0.2739  1.0
  S  S4  4  0.0767  0.5000  0.7553  1.0
  S  S5  4  0.1366  0.0000  0.0934  1.0
  S  S6  4  0.1378  0.0000  0.4361  1.0
]