data_HfP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfP2
_chemical_formula_sum   'Hf4 P8'
_cell_volume   190.12
_cell_formula_units_Z   4
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  0.59  0.49  0.54  1.0
  Hf  Hf1  1  0.0  0.99  0.44  1.0
  Hf  Hf2  1  0.0  0.99  0.66  1.0
  Hf  Hf3  1  0.59  0.49  0.76  1.0
  P  P4  1  0.0  0.0  0.1  1.0
  P  P5  1  0.0  0.0  0.0  1.0
  P  P6  1  0.2  0.68  0.15  1.0
  P  P7  1  0.39  0.8  0.05  1.0
  P  P8  1  0.8  0.68  0.15  1.0
  P  P9  1  0.0  0.61  0.15  1.0
  P  P10  1  0.59  0.87  0.05  1.0
  P  P11  1  0.78  0.8  0.05  1.0

data_HfP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfP2
_chemical_formula_sum   'Hf4 P8'
_cell_volume   190.12
_cell_formula_units_Z   4
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  0.99  0.44  1.0
  Hf  Hf1  1  -0.0  0.99  0.66  1.0
  Hf  Hf2  1  0.59  0.49  0.54  1.0
  Hf  Hf3  1  0.59  0.49  0.76  1.0
  P  P4  1  -0.0  0.61  0.15  1.0
  P  P5  1  0.0  0.0  0.0  1.0
  P  P6  1  0.0  0.0  0.1  1.0
  P  P7  1  0.2  0.68  0.15  1.0
  P  P8  1  0.39  0.8  0.05  1.0
  P  P9  1  0.59  0.87  0.05  1.0
  P  P10  1  0.78  0.8  0.05  1.0
  P  P11  1  0.8  0.68  0.15  1.0

Hf Hf Hf Hf P P P P P P P P
Hf Hf Hf Hf P P P P P P P P 0 3 o o o 1 2 o o o 4 5 o o o 4 11 - - o 5 11 - - o 6 9 o o o 7 10 o o o 8 11 o o o 8 9 + o o 10 11 o o o 