data_[Pr4Sm8Cu4Se20]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0661]
_cell_length_b [18.4353]
_cell_length_c [12.0047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PrSm2CuSe5]
_chemical_formula_sum '[Pr4 Sm8 Cu4 Se20]'
_cell_volume [899.8716]
_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  0.1942  0.0103  1.0
  Sm  Sm1  4  0.0000  0.1018  0.6830  1.0
  Sm  Sm2  4  0.0000  0.1145  0.3092  1.0
  Cu  Cu3  4  0.0000  0.4357  0.4538  1.0
  Se  Se4  4  0.0000  0.0418  0.0620  1.0
  Se  Se5  4  0.0000  0.2937  0.6886  1.0
  Se  Se6  4  0.0000  0.3236  0.3356  1.0
  Se  Se7  4  0.0000  0.3597  0.0018  1.0
  Se  Se8  4  0.0000  0.4985  0.7795  1.0
]