data_[Pr8Sm6Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8993]
_cell_length_b [11.9114]
_cell_length_c [8.4056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr4Sm3Se8]
_chemical_formula_sum '[Pr8 Sm6 Se16]'
_cell_volume [843.4832]
_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
[
  Pr  Pr0  4  0.2500  0.2500  0.5000  1.0
  Pr  Pr1  2  0.0000  0.0000  0.0000  1.0
  Pr  Pr2  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm3  4  0.2500  0.2500  0.0000  1.0
  Sm  Sm4  2  0.0000  0.0000  0.5000  1.0
  Se  Se5  4  0.0000  0.2475  0.5000  1.0
  Se  Se6  4  0.0000  0.2547  0.0000  1.0
  Se  Se7  4  0.2477  0.5000  0.0051  1.0
  Se  Se8  4  0.2481  0.5000  0.4909  1.0
]