data_[Ca6Pb6]
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 [Immm]
_cell_length_a [4.0883]
_cell_length_b [5.2941]
_cell_length_c [17.9372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaPb]
_chemical_formula_sum '[Ca6 Pb6]'
_cell_volume [388.2371]
_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  0.0000  0.0000  0.3287  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Pb  Pb2  4  0.0000  0.0000  0.1451  1.0
  Pb  Pb3  2  0.0000  0.5000  0.0000  1.0
]