data_[Ca6Sn12Pd18]
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 [C2/m]
_cell_length_a [17.9504]
_cell_length_b [4.2414]
_cell_length_c [10.2522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSn2Pd3]
_chemical_formula_sum '[Ca6 Sn12 Pd18]'
_cell_volume [752.7619]
_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  4  0.1700  0.0000  0.7143  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Sn  Sn2  4  0.0453  0.5000  0.7796  1
  Sn  Sn3  4  0.1383  0.5000  0.4581  1
  Sn  Sn4  4  0.1889  0.0000  0.1278  1
  Pd  Pd5  4  0.0421  0.0000  0.3279  1
  Pd  Pd6  4  0.1073  0.5000  0.1864  1
  Pd  Pd7  4  0.1830  0.5000  0.9616  1
  Pd  Pd8  4  0.2151  0.0000  0.3978  1
  Pd  Pd9  2  0.0000  0.5000  0.5000  1
]