data_[Ba4Si4Pd12]
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 [P2_1/c]
_cell_length_a [7.0048]
_cell_length_b [6.8167]
_cell_length_c [11.0537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaSiPd3]
_chemical_formula_sum '[Ba4 Si4 Pd12]'
_cell_volume [418.4578]
_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  0.2007  0.0566  0.4136  1.0
  Si  Si1  4  0.4005  0.0567  0.7963  1.0
  Pd  Pd2  4  0.1924  0.1596  0.1273  1.0
  Pd  Pd3  4  0.2674  0.5767  0.4378  1.0
  Pd  Pd4  4  0.2909  0.7422  0.6860  1.0
]