data_[La12Sm4Tl12]
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
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.7411]
_cell_length_b [9.7411]
_cell_length_c [9.7411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [La3SmTl3]
_chemical_formula_sum '[La12 Sm4 Tl12]'
_cell_volume [924.3266]
_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  4  0.0710  0.4290  0.5710  1
  La  La1  4  0.1725  0.8275  0.3275  1
  La  La2  4  0.1747  0.1747  0.1747  1
  Sm  Sm3  4  0.0751  0.5751  0.9249  1
  Tl  Tl4  12  0.0015  0.2550  0.8697  1
]