data_[Li36Sn3Pd21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.7729]
_cell_length_b [10.7729]
_cell_length_c [8.8751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li12SnPd7]
_chemical_formula_sum '[Li36 Sn3 Pd21]'
_cell_volume [892.0018]
_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  18  0.0000  0.2597  0.0000  1.0
  Li  Li1  18  0.0669  0.5335  0.1158  1.0
  Sn  Sn2  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  18  0.0913  0.1827  0.7529  1.0
  Pd  Pd4  3  0.0000  0.0000  0.5000  1.0
]