data_[La32Sm16Se48]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.5921]
_cell_length_b [12.0700]
_cell_length_c [25.4121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [La2SmSe3]
_chemical_formula_sum '[La32 Sm16 Se48]'
_cell_volume [2635.3770]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.2508  1
  La  La1  16  0.0000  0.0000  0.4175  1
  Sm  Sm2  16  0.0000  0.0000  0.0833  1
  Se  Se3  32  0.0039  0.2534  0.4154  1
  Se  Se4  16  0.0079  0.2500  0.2500  1
]