data_[Pd3Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.9230]
_cell_length_b [2.8619]
_cell_length_c [7.2429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [PdAu]
_chemical_formula_sum '[Pd3 Au3]'
_cell_volume [99.0953]
_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
[
  Pd  Pd0  2  0.2289  0.5000  0.6677  1
  Pd  Pd1  1  0.0000  0.5000  0.0000  1
  Au  Au2  2  0.2678  0.0000  0.3333  1
  Au  Au3  1  0.5000  0.0000  0.0000  1
]