data_HfPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   148.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPd2
_chemical_formula_sum   'Hf2 Pd4'
_cell_volume   110.48
_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
  Hf  Hf0  1  0.76  0.36  0.73  1.0
  Hf  Hf1  1  0.76  0.64  0.24  1.0
  Pd  Pd2  1  0.76  0.74  0.73  1.0
  Pd  Pd3  1  0.76  0.72  0.73  1.0
  Pd  Pd4  1  0.76  0.28  0.24  1.0
  Pd  Pd5  1  0.76  0.26  0.24  1.0

data_HfPd2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.52
_cell_length_b   4.97
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   105.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfPd2
_chemical_formula_sum   'Hf2 Pd4'
_cell_volume   110.48
_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
  Hf  Hf0  2  0.36  0.26  0.36  1.0
  Pd  Pd1  2  0.26  0.74  0.26  1.0
  Pd  Pd2  2  0.28  0.74  0.28  1.0

Hf Hf Pd Pd Pd Pd
Hf Hf Pd Pd Pd Pd 0 3 o o o 0 2 o o o 0 5 o o o 0 5 o o + 0 4 o o o 0 4 o o + 1 3 o o - 1 3 o o o 1 2 o o - 1 2 o o o 1 5 o o o 1 4 o o o 2 3 o o o 4 5 o o o 