data_[Ca2Pb6Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pb  2.3300  1.8000  1.1225
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.0234]
_cell_length_b [5.6373]
_cell_length_c [9.5235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaPb3Cl8]
_chemical_formula_sum '[Ca2 Pb6 Cl16]'
_cell_volume [910.6078]
_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  0.3029  0.0000  0.6935  1
  Pb  Pb1  2  0.1071  0.5000  0.7083  1
  Pb  Pb2  2  0.1981  0.5000  0.3024  1
  Pb  Pb3  2  0.3905  0.0000  0.2764  1
  Cl  Cl4  2  0.0545  0.5000  0.3747  1
  Cl  Cl5  2  0.1167  0.5000  0.0057  1
  Cl  Cl6  2  0.1527  0.0000  0.7139  1
  Cl  Cl7  2  0.2339  0.0000  0.3730  1
  Cl  Cl8  2  0.2715  0.5000  0.6561  1
  Cl  Cl9  2  0.3506  0.5000  0.2642  1
  Cl  Cl10  2  0.3817  0.0000  0.9828  1
  Cl  Cl11  2  0.4382  0.0000  0.6186  1
]