data_HfPRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   4.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPRu
_chemical_formula_sum   'Hf1 P1 Ru1'
_cell_volume   50.83
_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  Hf0  1  0.47  0.47  0.47  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.41  0.41  0.41  1.0

data_HfPRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   10.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfPRu
_chemical_formula_sum   'Hf3 P3 Ru3'
_cell_volume   152.48
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.53  1.0
  P  P1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  3  0.0  0.0  0.59  1.0

Hf P Ru
Hf P Ru 0 2 o o o 0 1 + + o 0 1 + o + 0 1 + o o 0 1 o + + 0 1 o + o 0 1 o o + 1 2 - o o 1 2 o - o 1 2 o o - 
HfRuP crystallizes in the trigonal R3m space group. Hf(1) is bonded in a single-bond geometry to one Ru(1) and six equivalent P(1) atoms. The Hf(1)-Ru(1) bond length is 0.61 Å. There are three shorter (2.78 Å) and three longer (3.13 Å) Hf(1)-P(1) bond lengths. Ru(1) is bonded in a single-bond geometry to one Hf(1) and three equivalent P(1) atoms. All Ru(1)-P(1) bond lengths are 2.52 Å. P(1) is bonded in a 9-coordinate geometry to six equivalent Hf(1) and three equivalent Ru(1) atoms.