data_[Ba6Li3P9Pd36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.7143]
_cell_length_b [8.7143]
_cell_length_c [16.8541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Li(PPd4)3]
_chemical_formula_sum '[Ba6 Li3 P9 Pd36]'
_cell_volume [1108.4011]
_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
[
  Ba  Ba0  6  0.0000  0.0000  0.3855  1
  Li  Li1  3  0.0000  0.0000  0.0000  1
  P  P2  9  0.0000  0.5000  0.5000  1
  Pd  Pd3  18  0.0120  0.5060  0.6318  1
  Pd  Pd4  18  0.0621  0.5311  0.8146  1
]