data_[Mg2Pd6Au12]
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 [P2_1/m]
_cell_length_a [10.6591]
_cell_length_b [2.8767]
_cell_length_c [11.8987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mg(PdAu2)3]
_chemical_formula_sum '[Mg2 Pd6 Au12]'
_cell_volume [346.7278]
_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
[
  Mg  Mg0  2  0.4227  0.2500  0.3026  1
  Pd  Pd1  2  0.0292  0.2500  0.9083  1
  Pd  Pd2  2  0.1149  0.2500  0.5013  1
  Pd  Pd3  2  0.4879  0.2500  0.1068  1
  Au  Au4  2  0.1002  0.7500  0.7071  1
  Au  Au5  2  0.1584  0.2500  0.2772  1
  Au  Au6  2  0.2431  0.7500  0.0980  1
  Au  Au7  2  0.2840  0.2500  0.8990  1
  Au  Au8  2  0.3477  0.7500  0.4745  1
  Au  Au9  2  0.3519  0.2500  0.6885  1
]