data_[Ca18Pd18Pt18]
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
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4732]
_cell_length_b [5.4732]
_cell_length_c [40.2287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaPdPt]
_chemical_formula_sum '[Ca18 Pd18 Pt18]'
_cell_volume [1043.6469]
_cell_formula_units_Z [18]
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  0.0405  1.0
  Ca  Ca1  6  0.0000  0.0000  0.1814  1.0
  Ca  Ca2  6  0.0000  0.0000  0.2651  1.0
  Pd  Pd3  18  0.0024  0.5012  0.7775  1.0
  Pt  Pt4  9  0.0000  0.5000  0.0000  1.0
  Pt  Pt5  6  0.0000  0.0000  0.3884  1.0
  Pt  Pt6  3  -0.0000  -0.0000  0.5000  1.0
]