data_[Li3Tl36Pb21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1215]
_cell_length_b [12.1215]
_cell_length_c [14.9784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiTl12Pb7]
_chemical_formula_sum '[Li3 Tl36 Pb21]'
_cell_volume [1905.9214]
_cell_formula_units_Z [3]
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
[
  Li  Li0  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  18  0.0237  0.4420  0.2030  1.0
  Tl  Tl2  18  0.0417  0.1836  0.3057  1.0
  Pb  Pb3  18  0.0746  0.8170  0.9228  1.0
  Pb  Pb4  3  -0.0000  0.0000  0.5000  1.0
]