data_HfPRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   3.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPRu
_chemical_formula_sum   'Hf3 P3 Ru3'
_cell_volume   142.94
_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  0.18  0.0  0.0  1.0
  Hf  Hf1  1  0.91  0.62  0.0  1.0
  Hf  Hf2  1  0.34  0.32  0.0  1.0
  P  P3  1  0.85  0.0  0.75  1.0
  P  P4  1  0.07  0.61  0.75  1.0
  P  P5  1  0.51  0.34  0.75  1.0
  Ru  Ru6  1  0.0  0.97  0.75  1.0
  Ru  Ru7  1  0.43  0.98  0.75  1.0
  Ru  Ru8  1  0.0  0.0  0.0  1.0

data_HfPRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPRu
_chemical_formula_sum   'Hf3 P3 Ru3'
_cell_volume   142.94
_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  0.91  0.62  1.0
  Hf  Hf1  1  -0.0  0.34  0.32  1.0
  Hf  Hf2  1  -0.0  0.18  0.0  1.0
  P  P3  1  0.75  0.07  0.61  1.0
  P  P4  1  0.75  0.51  0.34  1.0
  P  P5  1  0.75  0.85  0.0  1.0
  Ru  Ru6  1  0.0  0.0  0.0  1.0
  Ru  Ru7  1  0.75  0.0  0.97  1.0
  Ru  Ru8  1  0.75  0.43  0.98  1.0

Hf Hf Hf P P P Ru Ru Ru
Hf Hf Hf P P P Ru Ru Ru 0 6 o - - 0 8 o o o 0 7 o - - 1 4 + o - 2 5 o o - 3 6 + - o 3 8 + o + 5 7 o - o 6 8 o + + 