data_[Ca18Pb18O36]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.8255]
_cell_length_b [12.8255]
_cell_length_c [8.6474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaPbO2]
_chemical_formula_sum '[Ca18 Pb18 O36]'
_cell_volume [1231.8712]
_cell_formula_units_Z [18]
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  18  0.0341  0.5914  0.6680  1
  Pb  Pb1  18  0.0517  0.1727  0.3181  1
  O  O2  18  0.0035  0.4252  0.8373  1
  O  O3  18  0.0534  0.1978  0.8246  1
]