data_[Mg9Al21Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4170]
_cell_length_b [5.4170]
_cell_length_c [25.2980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg3Al7Pd2]
_chemical_formula_sum '[Mg9 Al21 Pd6]'
_cell_volume [642.8851]
_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
[
  Mg  Mg0  6  0.0000  0.0000  0.1436  1.0
  Mg  Mg1  3  0.0000  0.0000  0.0000  1.0
  Al  Al2  18  0.0048  0.5024  0.9179  1.0
  Al  Al3  3  -0.0000  -0.0000  0.5000  1.0
  Pd  Pd4  6  0.0000  0.0000  0.3345  1.0
]