data_[Ce6Pr4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pr  1.1300  1.8500  1.0600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3243]
_cell_length_b [8.1864]
_cell_length_c [6.9113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3(PrS4)2]
_chemical_formula_sum '[Ce6 Pr4 S16]'
_cell_volume [756.3532]
_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  0.2614  0.0000  1.0
  Ce  Ce1  2  0.0000  0.0000  0.5000  1.0
  Pr  Pr2  4  0.2311  0.5000  0.6568  1.0
  S  S3  8  0.1252  0.2264  0.4120  1.0
  S  S4  4  0.1104  0.5000  0.9046  1.0
  S  S5  4  0.1137  0.0000  0.9287  1.0
]