data_[Ca22Tl18Pb8]
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 [Cmmm]
_cell_length_a [16.9318]
_cell_length_b [22.6341]
_cell_length_c [3.7545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca11Tl9Pb4]
_chemical_formula_sum '[Ca22 Tl18 Pb8]'
_cell_volume [1438.8590]
_cell_formula_units_Z [2]
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  8  0.2279  0.1712  0.0000  1
  Ca  Ca1  4  0.0000  0.1841  0.0000  1
  Ca  Ca2  4  0.0000  0.3637  0.0000  1
  Ca  Ca3  4  0.2256  0.0000  0.0000  1
  Ca  Ca4  2  0.0000  0.0000  0.0000  1
  Tl  Tl5  8  0.1061  0.0891  0.5000  1
  Tl  Tl6  8  0.1210  0.2695  0.5000  1
  Tl  Tl7  2  0.0000  0.5000  0.5000  1
  Pb  Pb8  8  0.1537  0.4156  0.5000  1
]