data_HfPPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   117.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPPt
_chemical_formula_sum   'Hf6 P6 Pt6'
_cell_volume   329.47
_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  0.06  0.42  0.66  1.0
  Hf  Hf1  1  0.03  0.58  0.66  1.0
  Hf  Hf2  1  0.0  0.0  0.12  1.0
  Hf  Hf3  1  0.58  0.42  0.66  1.0
  Hf  Hf4  1  0.52  0.58  0.66  1.0
  Hf  Hf5  1  0.55  0.0  0.12  1.0
  P  P6  1  0.77  0.44  0.21  1.0
  P  P7  1  0.77  0.56  0.27  1.0
  P  P8  1  0.77  0.37  0.74  1.0
  P  P9  1  0.32  0.56  0.21  1.0
  P  P10  1  0.32  0.44  0.27  1.0
  P  P11  1  0.32  0.63  0.74  1.0
  Pt  Pt12  1  0.06  0.09  0.75  1.0
  Pt  Pt13  1  0.58  0.09  0.75  1.0
  Pt  Pt14  1  0.03  0.91  0.75  1.0
  Pt  Pt15  1  0.51  0.91  0.75  1.0
  Pt  Pt16  1  0.77  0.96  0.02  1.0
  Pt  Pt17  1  0.32  0.04  0.02  1.0

data_HfPPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.09
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   117.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPPt
_chemical_formula_sum   'Hf6 P6 Pt6'
_cell_volume   329.47
_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  0.0  0.12  1.0
  Hf  Hf1  1  0.03  0.58  0.66  1.0
  Hf  Hf2  1  0.06  0.42  0.66  1.0
  Hf  Hf3  1  0.52  0.58  0.66  1.0
  Hf  Hf4  1  0.55  0.0  0.12  1.0
  Hf  Hf5  1  0.58  0.42  0.66  1.0
  P  P6  1  0.32  0.44  0.27  1.0
  P  P7  1  0.32  0.56  0.21  1.0
  P  P8  1  0.32  0.63  0.74  1.0
  P  P9  1  0.77  0.37  0.74  1.0
  P  P10  1  0.77  0.44  0.21  1.0
  P  P11  1  0.77  0.56  0.27  1.0
  Pt  Pt12  1  0.03  0.91  0.75  1.0
  Pt  Pt13  1  0.06  0.09  0.75  1.0
  Pt  Pt14  1  0.32  0.04  0.02  1.0
  Pt  Pt15  1  0.51  0.91  0.75  1.0
  Pt  Pt16  1  0.58  0.09  0.75  1.0
  Pt  Pt17  1  0.77  0.96  0.02  1.0

Hf Hf Hf Hf Hf Hf P P P P P P Pt Pt Pt Pt Pt Pt
Hf Hf Hf Hf Hf Hf P P P P P P Pt Pt Pt Pt Pt Pt 0 1 o o o 2 16 - - o 3 4 o o o 3 8 o o o 4 11 o o o 5 17 o o o 5 16 o - o 6 7 o o o 9 10 o o o 12 14 o - o 13 15 o - o 15 17 o + + 