data_[Pr4Sm6S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0752]
_cell_length_b [8.2243]
_cell_length_c [6.8876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Sm3S8]
_chemical_formula_sum '[Pr4 Sm6 S16]'
_cell_volume [747.1889]
_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  0.2338  0.5000  0.6544  1
  Sm  Sm1  4  0.0000  0.2632  0.0000  1
  Sm  Sm2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.1233  0.2299  0.4133  1
  S  S4  4  0.1147  0.0000  0.9297  1
  S  S5  4  0.1211  0.5000  0.9238  1
]