data_[Pr2Sm6Se12]
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 [P2_1/m]
_cell_length_a [11.7962]
_cell_length_b [4.2242]
_cell_length_c [12.1228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr(SmSe2)3]
_chemical_formula_sum '[Pr2 Sm6 Se12]'
_cell_volume [571.7418]
_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  0.0457  0.7500  0.6928  1.0
  Sm  Sm1  2  0.1594  0.7500  0.0844  1.0
  Sm  Sm2  2  0.3188  0.2500  0.4983  1.0
  Sm  Sm3  2  0.4349  0.7500  0.8322  1.0
  Se  Se4  2  0.0840  0.2500  0.9024  1.0
  Se  Se5  2  0.1147  0.7500  0.4645  1.0
  Se  Se6  2  0.1932  0.2500  0.2500  1.0
  Se  Se7  2  0.2566  0.2500  0.7244  1.0
  Se  Se8  2  0.3963  0.7500  0.0615  1.0
  Se  Se9  2  0.4811  0.7500  0.6142  1.0
]