data_[Ba12Li6P6Pd36]
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 [6.3881]
_cell_length_b [6.3881]
_cell_length_c [36.6063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2LiPPd6]
_chemical_formula_sum '[Ba12 Li6 P6 Pd36]'
_cell_volume [1293.6826]
_cell_formula_units_Z [6]
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  0.1095  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2818  1.0
  Li  Li2  6  0.0000  0.0000  0.4251  1.0
  P  P3  3  -0.0000  -0.0000  0.5000  1.0
  P  P4  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd5  18  0.0451  0.5225  0.3040  1.0
  Pd  Pd6  18  0.0499  0.5249  0.8605  1.0
]