data_[Pr2Sm2S6]
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 [7.9332]
_cell_length_b [4.0331]
_cell_length_c [8.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrSmS3]
_chemical_formula_sum '[Pr2 Sm2 S6]'
_cell_volume [256.2185]
_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  0.2321  0.2500  0.3801  1.0
  Sm  Sm1  2  0.3181  0.2500  0.8549  1.0
  S  S2  2  0.0193  0.2500  0.6768  1.0
  S  S3  2  0.3204  0.7500  0.1025  1.0
  S  S4  2  0.3851  0.7500  0.6250  1.0
]