data_[Ca27Pd18]
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 [R-3]
_cell_length_a [8.9696]
_cell_length_b [8.9696]
_cell_length_c [16.9928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca3Pd2]
_chemical_formula_sum '[Ca27 Pd18]'
_cell_volume [1183.9742]
_cell_formula_units_Z [9]
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  18  0.0099  0.2598  0.5931  1.0
  Ca  Ca1  6  0.0000  0.0000  0.2029  1.0
  Ca  Ca2  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  18  0.0212  0.6110  0.5667  1.0
]