data_[Al2P4Pd16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3272]
_cell_length_b [10.7346]
_cell_length_c [4.3790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al(PPd4)2]
_chemical_formula_sum '[Al2 P4 Pd16]'
_cell_volume [332.4679]
_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
[
  Al  Al0  2  0.0000  0.0000  0.5000  1.0
  P  P1  4  0.0000  0.3220  0.0000  1.0
  Pd  Pd2  8  0.1947  0.1286  0.0906  1.0
  Pd  Pd3  4  0.0000  0.2404  0.5000  1.0
  Pd  Pd4  4  0.1270  0.5000  0.3171  1.0
]