data_[Ca6Zn45Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.0720]
_cell_length_b [9.0720]
_cell_length_c [13.1386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Zn15Pd2]
_chemical_formula_sum '[Ca6 Zn45 Pd6]'
_cell_volume [936.4460]
_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
[
  Ca  Ca0  6  0.0000  0.0000  0.3391  1
  Zn  Zn1  18  0.0000  0.2886  0.0000  1
  Zn  Zn2  18  0.0023  0.5012  0.1512  1
  Zn  Zn3  9  0.0000  0.5000  0.5000  1
  Pd  Pd4  6  0.0000  0.0000  0.1089  1
]