data_[Ce4Sm8Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sm  1.1700  1.8500  1.2290
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8735]
_cell_length_b [16.6312]
_cell_length_c [11.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CeSm2CuS5]
_chemical_formula_sum '[Ce4 Sm8 Cu4 S20]'
_cell_volume [772.6720]
_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  4  0.0000  0.1773  0.0287  1.0
  Sm  Sm1  4  0.0000  0.1134  0.6916  1.0
  Sm  Sm2  4  0.0000  0.1160  0.3491  1.0
  Cu  Cu3  4  0.0000  0.4533  0.4203  1.0
  S  S4  4  0.0000  0.0120  0.0119  1.0
  S  S5  4  0.0000  0.2989  0.6969  1.0
  S  S6  4  0.0000  0.3197  0.3579  1.0
  S  S7  4  0.0000  0.3449  0.0201  1.0
  S  S8  4  0.0000  0.4908  0.7474  1.0
]