data_[Ca2Al12Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9356]
_cell_length_b [6.7194]
_cell_length_c [8.4575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(Al2Pd)3]
_chemical_formula_sum '[Ca2 Al12 Pd6]'
_cell_volume [345.8018]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Al  Al1  4  0.1406  0.5291  0.1796  1
  Al  Al2  4  0.2833  0.1800  0.3763  1
  Al  Al3  4  0.4565  0.6829  0.7604  1
  Pd  Pd4  4  0.2117  0.6704  0.9160  1
  Pd  Pd5  2  0.5000  0.0000  0.0000  1
]