data_[Li2Pd12Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.4376]
_cell_length_b [2.7721]
_cell_length_c [12.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li(Pd2Au)3]
_chemical_formula_sum '[Li2 Pd12 Au6]'
_cell_volume [323.1731]
_cell_formula_units_Z [2]
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  2  0.0783  0.2500  0.6893  1
  Pd  Pd1  2  0.0430  0.7500  0.9054  1
  Pd  Pd2  2  0.1185  0.2500  0.4911  1
  Pd  Pd3  2  0.1513  0.7500  0.2889  1
  Pd  Pd4  2  0.2646  0.2500  0.8931  1
  Pd  Pd5  2  0.3154  0.7500  0.7103  1
  Pd  Pd6  2  0.4335  0.7500  0.3053  1
  Au  Au7  2  0.2276  0.2500  0.1141  1
  Au  Au8  2  0.3684  0.7500  0.5047  1
  Au  Au9  2  0.4681  0.7500  0.0938  1
]