data_Ba3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.43
_cell_length_b   9.43
_cell_length_c   4.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Pd
_chemical_formula_sum   'Ba6 Pd2'
_cell_volume   381.32
_cell_formula_units_Z   2
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  0.64  0.94  0.35  1.0
  Ba  Ba1  1  0.66  0.25  0.35  1.0
  Ba  Ba2  1  0.64  0.06  0.12  1.0
  Ba  Ba3  1  0.67  0.94  0.35  1.0
  Ba  Ba4  1  0.66  0.75  0.12  1.0
  Ba  Ba5  1  0.67  0.06  0.12  1.0
  Pd  Pd6  1  0.66  0.47  0.12  1.0
  Pd  Pd7  1  0.66  0.53  0.35  1.0

data_Ba3Pd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.46
_cell_length_b   9.43
_cell_length_c   9.43
_cell_angle_alpha   106.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba3Pd
_chemical_formula_sum   'Ba6 Pd2'
_cell_volume   381.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.12  0.49  0.94  1.0
  Ba  Ba1  2  0.12  0.5  0.25  1.0
  Ba  Ba2  2  0.12  0.51  0.94  1.0
  Pd  Pd3  2  0.12  0.5  0.53  1.0

Ba Ba Ba Ba Ba Ba Pd Pd