data_[Pr4Sm8Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [3.9053]
_cell_length_b [18.1128]
_cell_length_c [11.3355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PrSm2CuS5]
_chemical_formula_sum '[Pr4 Sm8 Cu4 S20]'
_cell_volume [801.8225]
_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
[
  Pr  Pr0  4  0.0000  0.1967  0.0094  1.0
  Sm  Sm1  4  0.0000  0.0951  0.6833  1.0
  Sm  Sm2  4  0.0000  0.1114  0.3103  1.0
  Cu  Cu3  4  0.0000  0.4383  0.4520  1.0
  S  S4  4  0.0000  0.0451  0.0599  1.0
  S  S5  4  0.0000  0.2990  0.6917  1.0
  S  S6  4  0.0000  0.3288  0.3343  1.0
  S  S7  4  0.0000  0.3599  0.0039  1.0
  S  S8  4  0.0000  0.4970  0.7791  1.0
]