data_[Ca6Al18Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3771]
_cell_length_b [9.9694]
_cell_length_c [12.5358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3Al9Pd2]
_chemical_formula_sum '[Ca6 Al18 Pd4]'
_cell_volume [547.0283]
_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
[
  Ca  Ca0  4  0.0000  0.0000  0.2982  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  8  0.0000  0.2830  0.1302  1.0
  Al  Al3  8  0.0000  0.3629  0.3457  1.0
  Al  Al4  2  0.0000  0.5000  0.0000  1.0
  Pd  Pd5  4  0.0000  0.1877  0.5000  1.0
]