data_[Mg20Pd12]
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
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.3227]
_cell_length_b [10.3227]
_cell_length_c [5.4474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Mg5Pd3]
_chemical_formula_sum '[Mg20 Pd12]'
_cell_volume [580.4730]
_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  16  0.0770  0.2171  0.0000  1.0
  Mg  Mg1  4  0.0000  0.5000  0.2500  1.0
  Pd  Pd2  8  0.1647  0.3353  0.5000  1.0
  Pd  Pd3  4  0.0000  0.0000  0.2500  1.0
]