data_[Ce8Sm4Cu4S20]
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 [3.9028]
_cell_length_b [16.6260]
_cell_length_c [11.9848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2SmCuS5]
_chemical_formula_sum '[Ce8 Sm4 Cu4 S20]'
_cell_volume [777.6739]
_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  0.1153  0.3482  1.0
  Ce  Ce1  4  0.0000  0.1155  0.6927  1.0
  Sm  Sm2  4  0.0000  0.1787  0.0277  1.0
  Cu  Cu3  4  0.0000  0.4513  0.4218  1.0
  S  S4  4  0.0000  0.0123  0.0124  1.0
  S  S5  4  0.0000  0.3015  0.6930  1.0
  S  S6  4  0.0000  0.3168  0.3589  1.0
  S  S7  4  0.0000  0.3455  0.0201  1.0
  S  S8  4  0.0000  0.4929  0.7491  1.0
]