data_[Ca2Tl16Pb4]
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 [C2/m]
_cell_length_a [18.2877]
_cell_length_b [4.6241]
_cell_length_c [8.1616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(Tl4Pb)2]
_chemical_formula_sum '[Ca2 Tl16 Pb4]'
_cell_volume [664.9645]
_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  2  0.0000  0.5000  0.0000  1
  Tl  Tl1  4  0.0474  0.0000  0.7213  1
  Tl  Tl2  4  0.0900  0.5000  0.4494  1
  Tl  Tl3  4  0.1380  0.0000  0.1812  1
  Tl  Tl4  4  0.1808  0.5000  0.9073  1
  Pb  Pb5  4  0.2269  0.0000  0.6336  1
]