data_[La4Sm6Sc2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [18.2103]
_cell_length_b [4.1589]
_cell_length_c [8.3873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Sm3ScSe6]
_chemical_formula_sum '[La4 Sm6 Sc2 Se12]'
_cell_volume [617.8029]
_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
[
  La  La0  4  0.1654  0.0000  0.3329  1.0
  Sm  Sm1  4  0.1713  0.0000  0.8360  1.0
  Sm  Sm2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  2  0.0000  0.5000  0.0000  1.0
  Se  Se4  4  0.0047  0.0000  0.7676  1.0
  Se  Se5  4  0.1585  0.5000  0.0727  1.0
  Se  Se6  4  0.1646  0.5000  0.5896  1.0
]