data_Ba2HfPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04
_cell_length_b   8.04
_cell_length_c   4.45
_cell_angle_alpha   102.49
_cell_angle_beta   102.49
_cell_angle_gamma   26.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfPd
_chemical_formula_sum   'Ba2 Hf1 Pd1'
_cell_volume   124.35
_cell_formula_units_Z   1
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  0.36  0.0  0.64  1.0
  Ba  Ba1  1  0.32  0.0  0.7  1.0
  Hf  Hf2  1  0.34  0.0  0.17  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Ba2HfPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.45
_cell_length_c   8.04
_cell_angle_alpha   102.49
_cell_angle_beta   103.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfPd
_chemical_formula_sum   'Ba2 Hf1 Pd1'
_cell_volume   124.35
_cell_formula_units_Z   1
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  0.64  0.36  1.0
  Ba  Ba1  1  0.0  0.7  0.32  1.0
  Hf  Hf2  1  0.0  0.17  0.34  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Ba Ba Hf Pd
Ba Ba Hf Pd 0 1 o o o 0 2 o o + 0 2 o o o 1 2 o o + 1 2 o o o 1 3 o o + 2 3 o o o 