data_[Na6Ca6Pd45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [9.3170]
_cell_length_b [9.3170]
_cell_length_c [13.5351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na2Ca2Pd15]
_chemical_formula_sum '[Na6 Ca6 Pd45]'
_cell_volume [1017.5096]
_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
[
  Na  Na0  6  0.0000  0.0000  0.0951  1.0
  Ca  Ca1  6  0.0000  0.0000  0.3505  1.0
  Pd  Pd2  18  0.0000  0.3208  0.0000  1.0
  Pd  Pd3  18  0.0049  0.5024  0.1610  1.0
  Pd  Pd4  9  0.0000  0.5000  0.5000  1.0
]