data_[Ba12Hg6P6Pd36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  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 [6.3262]
_cell_length_b [6.3262]
_cell_length_c [38.8946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2HgPPd6]
_chemical_formula_sum '[Ba12 Hg6 P6 Pd36]'
_cell_volume [1348.0433]
_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  0.1123  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2801  1.0
  Hg  Hg2  6  0.0000  0.0000  0.4200  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  0.0386  0.5193  0.3056  1.0
  Pd  Pd6  18  0.0443  0.5221  0.8616  1.0
]