data_[Ba8P16Pd20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.0709]
_cell_length_b [11.5170]
_cell_length_c [12.8341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba2P4Pd5]
_chemical_formula_sum '[Ba8 P16 Pd20]'
_cell_volume [897.3436]
_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  8  0.0000  0.0000  0.1491  1.0
  P  P1  16  0.0000  0.1574  0.3745  1.0
  Pd  Pd2  8  0.2500  0.2500  0.0000  1.0
  Pd  Pd3  8  0.2500  0.2500  0.2500  1.0
  Pd  Pd4  4  0.0000  0.0000  0.5000  1.0
]