data_[Pr6Sm2Sc4Se12]
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
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1187]
_cell_length_b [12.2753]
_cell_length_c [7.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3Sm(ScSe3)2]
_chemical_formula_sum '[Pr6 Sm2 Sc4 Se12]'
_cell_volume [596.8478]
_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  0.0000  0.1594  0.5000  1.0
  Pr  Pr1  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm2  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc3  4  0.0000  0.3344  0.0000  1.0
  Se  Se4  8  0.2496  0.1744  0.2281  1.0
  Se  Se5  4  0.2259  0.5000  0.2219  1.0
]