data_HfAlPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlPt2
_chemical_formula_sum   'Hf2 Al2 Pt4'
_cell_volume   144.27
_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  Hf2  1  0.0  0.6  0.05  1.0
  Hf  Hf3  1  0.26  0.3  0.14  1.0
  Al  Al0  1  0.0  0.0  0.05  1.0
  Al  Al1  1  0.0  0.0  0.14  1.0
  Pt  Pt4  1  0.26  0.3  0.68  1.0
  Pt  Pt5  1  0.26  0.3  0.41  1.0
  Pt  Pt6  1  0.0  0.6  0.77  1.0
  Pt  Pt7  1  0.0  0.6  0.51  1.0

data_HfAlPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlPt2
_chemical_formula_sum   'Hf2 Al2 Pt4'
_cell_volume   144.27
_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  -0.0  0.6  0.05  1.0
  Hf  Hf1  1  0.26  0.3  0.14  1.0
  Al  Al2  1  0.0  0.0  0.05  1.0
  Al  Al3  1  0.0  0.0  0.14  1.0
  Pt  Pt4  1  -0.0  0.6  0.51  1.0
  Pt  Pt5  1  -0.0  0.6  0.77  1.0
  Pt  Pt6  1  0.26  0.3  0.41  1.0
  Pt  Pt7  1  0.26  0.3  0.68  1.0

Hf Hf Al Al Pt Pt Pt Pt
Hf Hf Al Al Pt Pt Pt Pt 0 3 o + o 0 2 o + o 0 6 o o - 1 2 o o o 1 3 o o o 1 5 o o o 2 3 o o o 3 5 o o o 4 7 o o o 4 6 o o o 4 5 o o o 5 7 o o o 6 7 o o o 