data_[La8Sm4S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6686]
_cell_length_b [8.6686]
_cell_length_c [8.6515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [La2SmS4]
_chemical_formula_sum '[La8 Sm4 S16]'
_cell_volume [650.1074]
_cell_formula_units_Z [4]
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  8  0.1302  0.7500  0.1250  1.0
  Sm  Sm1  4  0.0000  0.0000  0.5000  1.0
  S  S2  16  0.0721  0.6775  0.4524  1.0
]