data_[Ba4Sn8Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [17.1784]
_cell_length_b [4.7656]
_cell_length_c [7.9987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSn2Pd3]
_chemical_formula_sum '[Ba4 Sn8 Pd12]'
_cell_volume [589.6223]
_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
[
  Ba  Ba0  4  0.1619  0.0000  0.1031  1.0
  Sn  Sn1  4  0.0218  0.5000  0.2091  1.0
  Sn  Sn2  4  0.1561  0.0000  0.5930  1.0
  Pd  Pd3  4  0.0098  0.0000  0.6808  1.0
  Pd  Pd4  4  0.1029  0.5000  0.6686  1.0
  Pd  Pd5  4  0.1945  0.5000  0.4466  1.0
]