data_Ba2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.65
_cell_length_b   10.65
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Pd
_chemical_formula_sum   'Ba8 Pd4'
_cell_volume   608.78
_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  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.1  1.0
  Ba  Ba2  1  0.0  0.71  0.65  1.0
  Ba  Ba3  1  0.89  0.37  0.65  1.0
  Ba  Ba4  1  0.22  0.86  0.55  1.0
  Ba  Ba5  1  0.11  0.37  0.65  1.0
  Ba  Ba6  1  0.44  0.86  0.55  1.0
  Ba  Ba7  1  0.33  0.51  0.55  1.0
  Pd  Pd8  1  0.0  0.15  0.22  1.0
  Pd  Pd9  1  0.0  0.15  0.88  1.0
  Pd  Pd10  1  0.33  0.08  0.32  1.0
  Pd  Pd11  1  0.33  0.08  0.97  1.0

data_Ba2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.19
_cell_length_b   10.65
_cell_length_c   10.65
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Pd
_chemical_formula_sum   'Ba8 Pd4'
_cell_volume   608.78
_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  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.1  0.0  0.0  1.0
  Ba  Ba2  1  0.55  0.22  0.86  1.0
  Ba  Ba3  1  0.55  0.33  0.51  1.0
  Ba  Ba4  1  0.55  0.44  0.86  1.0
  Ba  Ba5  1  0.65  0.0  0.71  1.0
  Ba  Ba6  1  0.65  0.11  0.37  1.0
  Ba  Ba7  1  0.65  0.89  0.37  1.0
  Pd  Pd8  1  0.22  0.0  0.15  1.0
  Pd  Pd9  1  0.32  0.33  0.08  1.0
  Pd  Pd10  1  0.88  0.0  0.15  1.0
  Pd  Pd11  1  0.97  0.33  0.08  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Pd Pd Pd Pd