data_[Al18B3Pd36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.3636]
_cell_length_b [10.3636]
_cell_length_c [9.5346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Al6BPd12]
_chemical_formula_sum '[Al18 B3 Pd36]'
_cell_volume [886.8595]
_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
[
  Al  Al0  18  0.0238  0.6128  0.2888  1
  B  B1  3  0.0000  0.0000  0.0000  1
  Pd  Pd2  18  0.0417  0.8516  0.3846  1
  Pd  Pd3  18  0.0858  0.9005  0.8656  1
]