data_[Li12Ca8Pb16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.6633]
_cell_length_b [16.9754]
_cell_length_c [8.2695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li3(CaPb2)2]
_chemical_formula_sum '[Li12 Ca8 Pb16]'
_cell_volume [935.3808]
_cell_formula_units_Z [4]
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
[
  Li  Li0  8  0.2500  0.2309  0.2500  1.0
  Li  Li1  4  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  8  0.0000  0.1084  0.5967  1.0
  Pb  Pb3  8  0.0000  0.1768  0.9884  1.0
  Pb  Pb4  8  0.2500  0.0577  0.2500  1.0
]