data_[Ca6P18Pd42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.5371]
_cell_length_b [7.5371]
_cell_length_c [21.1170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CaP3Pd7]
_chemical_formula_sum '[Ca6 P18 Pd42]'
_cell_volume [1038.9063]
_cell_formula_units_Z [6]
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  0.0000  1
  P  P1  18  0.0000  0.3244  0.2500  1
  Pd  Pd2  36  0.0231  0.7892  0.6406  1
  Pd  Pd3  6  0.0000  0.0000  0.2500  1
]