data_[Ca4Sn8Pd12]
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 [16.5012]
_cell_length_b [4.6984]
_cell_length_c [7.7362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSn2Pd3]
_chemical_formula_sum '[Ca4 Sn8 Pd12]'
_cell_volume [538.6186]
_cell_formula_units_Z [4]
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  0.1613  0.0000  0.2083  1.0
  Sn  Sn1  4  0.0145  0.5000  0.8278  1.0
  Sn  Sn2  4  0.1618  0.0000  0.7157  1.0
  Pd  Pd3  4  0.0196  0.0000  0.3430  1.0
  Pd  Pd4  4  0.1248  0.5000  0.5276  1.0
  Pd  Pd5  4  0.1933  0.5000  0.9366  1.0
]