data_[Mg3Ag36Pd21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ag  1.9300  1.6000  1.0867
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.0950]
_cell_length_b [12.0950]
_cell_length_c [8.4014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgAg12Pd7]
_chemical_formula_sum '[Mg3 Ag36 Pd21]'
_cell_volume [1064.3785]
_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  3  0.0000  0.0000  0.0000  1.0
  Ag  Ag1  18  0.0506  0.2080  0.2502  1.0
  Ag  Ag2  18  0.0509  0.2455  0.5803  1.0
  Pd  Pd3  18  0.0637  0.2413  0.9205  1.0
  Pd  Pd4  3  0.0000  0.0000  0.5000  1.0
]