data_HfPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   6.26
_cell_angle_alpha   109.15
_cell_angle_beta   109.15
_cell_angle_gamma   36.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPd
_chemical_formula_sum   'Hf3 Pd3'
_cell_volume   110.76
_cell_formula_units_Z   3
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  0.93  0.0  0.14  1.0
  Hf  Hf1  1  0.92  0.0  0.94  1.0
  Hf  Hf2  1  0.6  0.0  0.74  1.0
  Pd  Pd3  1  0.3  0.0  0.06  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.23  0.0  0.82  1.0

data_HfPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.63
_cell_length_c   6.26
_cell_angle_alpha   109.15
_cell_angle_beta   90.0
_cell_angle_gamma   108.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPd
_chemical_formula_sum   'Hf3 Pd3'
_cell_volume   110.76
_cell_formula_units_Z   3
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  0.07  0.86  1.0
  Hf  Hf1  1  0.0  0.08  0.06  1.0
  Hf  Hf2  1  0.0  0.4  0.26  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0
  Pd  Pd4  1  0.0  0.7  0.94  1.0
  Pd  Pd5  1  0.0  0.77  0.18  1.0

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