data_[Mg2Pd3Au3]
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 [Pmmm]
_cell_length_a [4.0629]
_cell_length_b [4.1192]
_cell_length_c [7.9475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg2(PdAu)3]
_chemical_formula_sum '[Mg2 Pd3 Au3]'
_cell_volume [133.0086]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.2584  1.0
  Pd  Pd1  1  0.0000  0.5000  0.5000  1.0
  Pd  Pd2  1  0.5000  0.0000  0.0000  1.0
  Pd  Pd3  1  0.5000  0.0000  0.5000  1.0
  Au  Au4  2  0.5000  0.5000  0.2540  1.0
  Au  Au5  1  0.0000  0.5000  0.0000  1.0
]