data_[Ca3Tl36Pb18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [12.1864]
_cell_length_b [12.1864]
_cell_length_c [14.4022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca(Tl2Pb)6]
_chemical_formula_sum '[Ca3 Tl36 Pb18]'
_cell_volume [1852.2956]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  18  0.0401  0.8550  0.8099  1.0
  Tl  Tl2  18  0.0644  0.2208  0.4146  1.0
  Pb  Pb3  18  0.0278  0.5922  0.7035  1.0
]