data_[La12Pd20Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.7127]
_cell_length_b [8.7127]
_cell_length_c [11.1441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [La3Pd5Au]
_chemical_formula_sum '[La12 Pd20 Au4]'
_cell_volume [845.9589]
_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
[
  La  La0  8  0.1324  0.3676  0.5000  1
  La  La1  4  0.0000  0.0000  0.2500  1
  Pd  Pd2  16  0.1946  0.3054  0.1393  1
  Pd  Pd3  4  0.0000  0.0000  0.0000  1
  Au  Au4  4  0.0000  0.5000  0.2500  1
]