data_[Mg4Pd4Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0050]
_cell_length_b [7.0765]
_cell_length_c [7.3547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgPdAu3]
_chemical_formula_sum '[Mg4 Pd4 Au12]'
_cell_volume [364.5739]
_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
[
  Mg  Mg0  4  0.2050  0.2500  0.0782  1
  Pd  Pd1  4  0.0000  0.0000  0.5000  1
  Au  Au2  8  0.1302  0.5516  0.8537  1
  Au  Au3  4  0.1476  0.7500  0.2064  1
]