data_[Li3Ca3Pd12Pb6]
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
  Pd  2.2000  1.4000  0.8462
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7008]
_cell_length_b [4.7008]
_cell_length_c [23.9110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiCa(Pd2Pb)2]
_chemical_formula_sum '[Li3 Ca3 Pd12 Pb6]'
_cell_volume [457.5943]
_cell_formula_units_Z [3]
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  3  -0.0000  -0.0000  0.5000  1
  Ca  Ca1  3  0.0000  0.0000  0.0000  1
  Pd  Pd2  6  0.0000  0.0000  0.1272  1
  Pd  Pd3  6  0.0000  0.0000  0.3914  1
  Pb  Pb4  6  0.0000  0.0000  0.2460  1
]