data_[Ca6Mg3Al36Pd9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [8.9196]
_cell_length_b [8.9196]
_cell_length_c [18.1424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Mg(Al4Pd)3]
_chemical_formula_sum '[Ca6 Mg3 Al36 Pd9]'
_cell_volume [1250.0234]
_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
[
  Ca  Ca0  6  0.0000  0.0000  0.4061  1
  Mg  Mg1  3  0.0000  0.0000  0.0000  1
  Al  Al2  18  0.0155  0.5077  0.3643  1
  Al  Al3  18  0.0635  0.5317  0.7888  1
  Pd  Pd4  9  0.0000  0.5000  0.5000  1
]