data_[Ba1Sn4Pd6]
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 [P-6m2]
_cell_length_a [7.7107]
_cell_length_b [7.7107]
_cell_length_c [4.4206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba(Sn2Pd3)2]
_chemical_formula_sum '[Ba1 Sn4 Pd6]'
_cell_volume [227.6090]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn1  3  0.1973  0.8027  0.5000  1.0
  Sn  Sn2  1  0.6667  0.3333  0.0000  1.0
  Pd  Pd3  3  0.0767  0.5383  0.0000  1.0
  Pd  Pd4  3  0.4148  0.2074  0.5000  1.0
]