data_[Ca6Sn16Pd6]
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 [16.7472]
_cell_length_b [5.0833]
_cell_length_c [10.0021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Sn8Pd3]
_chemical_formula_sum '[Ca6 Sn16 Pd6]'
_cell_volume [685.1794]
_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  4  0.2146  0.5000  0.6986  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Sn  Sn2  4  0.0047  0.5000  0.6654  1
  Sn  Sn3  4  0.1422  0.0000  0.8539  1
  Sn  Sn4  4  0.1453  0.0000  0.4302  1
  Sn  Sn5  4  0.1494  0.5000  0.0466  1
  Pd  Pd6  4  0.1504  0.5000  0.3146  1
  Pd  Pd7  2  0.0000  0.0000  0.5000  1
]