data_[Ba4Si8Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3676]
_cell_length_b [4.2004]
_cell_length_c [7.8464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSi2Pd3]
_chemical_formula_sum '[Ba4 Si8 Pd12]'
_cell_volume [469.1074]
_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  0.1657  0.0000  0.0741  1.0
  Si  Si1  4  0.0169  0.5000  0.1684  1.0
  Si  Si2  4  0.1675  0.0000  0.6136  1.0
  Pd  Pd3  4  0.0306  0.0000  0.3378  1.0
  Pd  Pd4  4  0.0955  0.5000  0.6757  1.0
  Pd  Pd5  4  0.1796  0.5000  0.4212  1.0
]