data_[Ca2Sn12Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.7671]
_cell_length_b [8.9859]
_cell_length_c [9.9630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca(SnPd)6]
_chemical_formula_sum '[Ca2 Sn12 Pd12]'
_cell_volume [516.3025]
_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
  Sn  Sn1  4  0.0000  0.0000  0.3362  1
  Sn  Sn2  4  0.0000  0.3400  0.0000  1
  Sn  Sn3  4  0.0000  0.5000  0.3306  1
  Pd  Pd4  8  0.2500  0.2500  0.2500  1
  Pd  Pd5  4  0.0000  0.2505  0.5000  1
]