data_HfPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   13.86
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPd3
_chemical_formula_sum   'Hf6 Pd18'
_cell_volume   390.2
_cell_formula_units_Z   6
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
  Hf  Hf0  1  0.0  0.93  0.45  1.0
  Hf  Hf1  1  0.0  0.29  0.14  1.0
  Hf  Hf2  1  0.0  0.56  0.14  1.0
  Hf  Hf3  1  0.84  0.0  0.51  1.0
  Hf  Hf4  1  0.84  0.22  0.82  1.0
  Hf  Hf5  1  0.84  0.64  0.82  1.0
  Pd  Pd6  1  0.42  0.32  0.65  1.0
  Pd  Pd7  1  0.42  0.54  0.65  1.0
  Pd  Pd8  1  0.41  0.93  0.94  1.0
  Pd  Pd9  1  0.43  0.0  0.02  1.0
  Pd  Pd10  1  0.42  0.25  0.3  1.0
  Pd  Pd11  1  0.42  0.61  0.3  1.0
  Pd  Pd12  1  0.0  0.0  0.47  1.0
  Pd  Pd13  1  0.0  0.22  0.82  1.0
  Pd  Pd14  1  0.0  0.64  0.82  1.0
  Pd  Pd15  1  0.26  0.32  0.65  1.0
  Pd  Pd16  1  0.26  0.54  0.65  1.0
  Pd  Pd17  1  0.27  0.93  0.94  1.0
  Pd  Pd18  1  0.25  0.0  0.02  1.0
  Pd  Pd19  1  0.26  0.25  0.3  1.0
  Pd  Pd20  1  0.26  0.61  0.3  1.0
  Pd  Pd21  1  0.84  0.93  0.48  1.0
  Pd  Pd22  1  0.84  0.29  0.14  1.0
  Pd  Pd23  1  0.84  0.56  0.14  1.0

data_HfPd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.96
_cell_length_b   5.68
_cell_length_c   13.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPd3
_chemical_formula_sum   'Hf6 Pd18'
_cell_volume   390.2
_cell_formula_units_Z   6
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
  Hf  Hf0  1  0.14  0.0  0.29  1.0
  Hf  Hf1  1  0.14  0.0  0.56  1.0
  Hf  Hf2  1  0.45  0.0  0.93  1.0
  Hf  Hf3  1  0.51  0.84  0.0  1.0
  Hf  Hf4  1  0.82  0.84  0.22  1.0
  Hf  Hf5  1  0.82  0.84  0.64  1.0
  Pd  Pd6  1  0.02  0.25  0.0  1.0
  Pd  Pd7  1  0.02  0.43  0.0  1.0
  Pd  Pd8  1  0.14  0.84  0.29  1.0
  Pd  Pd9  1  0.14  0.84  0.56  1.0
  Pd  Pd10  1  0.3  0.26  0.25  1.0
  Pd  Pd11  1  0.3  0.26  0.61  1.0
  Pd  Pd12  1  0.3  0.42  0.25  1.0
  Pd  Pd13  1  0.3  0.42  0.61  1.0
  Pd  Pd14  1  0.47  0.0  0.0  1.0
  Pd  Pd15  1  0.48  0.84  0.93  1.0
  Pd  Pd16  1  0.65  0.26  0.32  1.0
  Pd  Pd17  1  0.65  0.26  0.54  1.0
  Pd  Pd18  1  0.65  0.42  0.32  1.0
  Pd  Pd19  1  0.65  0.42  0.54  1.0
  Pd  Pd20  1  0.82  0.0  0.22  1.0
  Pd  Pd21  1  0.82  0.0  0.64  1.0
  Pd  Pd22  1  0.94  0.27  0.93  1.0
  Pd  Pd23  1  0.94  0.41  0.93  1.0

Hf Hf Hf Hf Hf Hf Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd
Hf Hf Hf Hf Hf Hf Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 21 - o o 0 12 o + o 1 22 - o o 2 23 - o o 3 21 o - o 3 12 + o o 4 13 + o o 5 14 + o o 6 15 o o o 7 16 o o o 8 17 o o o 8 9 o + + 9 18 o o o 10 19 o o o 11 20 o o o 17 18 o + + 