data_[Ca20Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6362]
_cell_length_b [6.6753]
_cell_length_c [7.6989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca5Pd2]
_chemical_formula_sum '[Ca20 Pd8]'
_cell_volume [847.9167]
_cell_formula_units_Z [4]
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  8  0.0911  0.1095  0.4187  1.0
  Ca  Ca1  8  0.2173  0.4194  0.8199  1.0
  Ca  Ca2  4  0.0000  0.4218  0.7500  1.0
  Pd  Pd3  8  0.1106  0.2929  0.0819  1.0
]