data_[Ca6Pb18]
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
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.9755]
_cell_length_b [6.9755]
_cell_length_c [17.2687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CaPb3]
_chemical_formula_sum '[Ca6 Pb18]'
_cell_volume [727.6784]
_cell_formula_units_Z [6]
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  4  0.3333  0.6667  0.4187  1
  Ca  Ca1  2  0.0000  0.0000  0.2500  1
  Pb  Pb2  12  0.1663  0.3326  0.5834  1
  Pb  Pb3  6  0.0063  0.5031  0.7500  1
]