data_[Cs3Tl36Pb21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [16.7200]
_cell_length_b [16.7200]
_cell_length_c [8.4187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsTl12Pb7]
_chemical_formula_sum '[Cs3 Tl36 Pb21]'
_cell_volume [2038.2077]
_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
[
  Cs  Cs0  3  0.0000  0.0000  0.0000  1
  Tl  Tl1  18  0.0000  0.2664  0.0000  1
  Tl  Tl2  18  0.1097  0.5548  0.9663  1
  Pb  Pb3  18  0.1027  0.5513  0.3558  1
  Pb  Pb4  3  0.0000  0.0000  0.5000  1
]