data_[Ba4P8Pd12]
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 [Immm]
_cell_length_a [4.1512]
_cell_length_b [7.7531]
_cell_length_c [15.5503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaP2Pd3]
_chemical_formula_sum '[Ba4 P8 Pd12]'
_cell_volume [500.4839]
_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  0.0000  0.5000  0.3260  1
  P  P1  4  0.0000  0.0000  0.3545  1
  P  P2  4  0.0000  0.1383  0.0000  1
  Pd  Pd3  8  0.0000  0.3297  0.1161  1
  Pd  Pd4  4  0.0000  0.1903  0.5000  1
]