data_[Li36Mg18Pd3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.4069]
_cell_length_b [10.4069]
_cell_length_c [12.3516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li12Mg6Pd]
_chemical_formula_sum '[Li36 Mg18 Pd3]'
_cell_volume [1158.4943]
_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  0.0400  0.1777  0.8133  1.0
  Li  Li1  18  0.0622  0.8567  0.4080  1.0
  Mg  Mg2  18  0.0369  0.4408  0.7097  1.0
  Pd  Pd3  3  0.0000  0.0000  0.0000  1.0
]