data_BaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46
_cell_length_b   4.72
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPd
_chemical_formula_sum   'Ba4 Pd4'
_cell_volume   252.72
_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  0.54  0.18  0.8  1.0
  Ba  Ba1  1  0.69  0.54  0.97  1.0
  Ba  Ba2  1  0.77  0.18  0.36  1.0
  Ba  Ba3  1  0.91  0.54  0.53  1.0
  Pd  Pd4  1  0.28  0.18  0.93  1.0
  Pd  Pd5  1  0.95  0.54  0.77  1.0
  Pd  Pd6  1  0.51  0.18  0.57  1.0
  Pd  Pd7  1  0.17  0.54  0.4  1.0

data_BaPd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.72
_cell_length_b   6.33
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaPd
_chemical_formula_sum   'Ba4 Pd4'
_cell_volume   252.72
_cell_formula_units_Z   4
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  0.18  0.36  0.69  1.0
  Ba  Ba1  2  0.18  0.8  0.46  1.0
  Pd  Pd2  2  0.18  0.23  0.95  1.0
  Pd  Pd3  2  0.18  0.6  0.72  1.0

Ba Ba Ba Ba Pd Pd Pd Pd
Ba Ba Ba Ba Pd Pd Pd Pd 0 6 o o o 0 1 o o o 0 4 o o o 1 5 o o o 2 6 o o o 2 3 o o o 3 5 o o o 3 7 + o o 