data_[La2Sm1Th1]
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
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.6820]
_cell_length_b [3.6820]
_cell_length_c [11.8228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [La2SmTh]
_chemical_formula_sum '[La2 Sm1 Th1]'
_cell_volume [138.8071]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.2477  1
  Sm  Sm1  1  0.0000  0.0000  0.5000  1
  Th  Th2  1  0.6667  0.3333  0.0000  1
]