data_[Pr2Sm6S12]
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 [P2_1/m]
_cell_length_a [11.2683]
_cell_length_b [4.0768]
_cell_length_c [11.5675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr(SmS2)3]
_chemical_formula_sum '[Pr2 Sm6 S12]'
_cell_volume [504.3930]
_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  2  0.0468  0.7500  0.6913  1.0
  Sm  Sm1  2  0.1613  0.7500  0.0853  1.0
  Sm  Sm2  2  0.3189  0.2500  0.4965  1.0
  Sm  Sm3  2  0.4363  0.7500  0.8313  1.0
  S  S4  2  0.0828  0.2500  0.9029  1.0
  S  S5  2  0.1146  0.7500  0.4622  1.0
  S  S6  2  0.1921  0.2500  0.2487  1.0
  S  S7  2  0.2589  0.2500  0.7249  1.0
  S  S8  2  0.3985  0.7500  0.0621  1.0
  S  S9  2  0.4775  0.7500  0.6110  1.0
]