data_HfAl2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   121.46
_cell_angle_beta   121.46
_cell_angle_gamma   87.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2Pd
_chemical_formula_sum   'Hf1 Al2 Pd1'
_cell_volume   67.59
_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
  Hf  Hf2  1  0.0  0.0  0.33  1.0
  Al  Al0  1  0.25  0.0  0.66  1.0
  Al  Al1  1  0.0  0.25  0.66  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_HfAl2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   133.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfAl2Pd
_chemical_formula_sum   'Hf2 Al4 Pd2'
_cell_volume   135.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.17  0.5  0.67  1.0
  Al  Al1  4  0.46  0.13  0.59  1.0
  Pd  Pd2  2  0.0  0.0  0.0  1.0

Hf Al Al Pd
Hf Al Al Pd 0 2 o o o 0 3 o o o 0 1 o o o 1 2 o o o 