data_[Ba6Ca3Pd27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4999]
_cell_length_b [5.4999]
_cell_length_c [27.5379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2CaPd9]
_chemical_formula_sum '[Ba6 Ca3 Pd27]'
_cell_volume [721.4017]
_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  0.1398  1
  Ca  Ca1  3  0.0000  0.0000  0.0000  1
  Pd  Pd2  18  0.0003  0.5002  0.9192  1
  Pd  Pd3  6  0.0000  0.0000  0.3327  1
  Pd  Pd4  3  -0.0000  -0.0000  0.5000  1
]