data_HfVNiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfVNiPb
_chemical_formula_sum   'Hf1 V1 Ni1 Pb1'
_cell_volume   71.97
_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  0.65  0.65  0.65  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.3  0.3  0.3  1.0
  Pb  Pb2  1  0.95  0.95  0.95  1.0

data_HfVNiPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfVNiPb
_chemical_formula_sum   'Hf3 V3 Ni3 Pb3'
_cell_volume   215.9
_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  0.35  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.7  1.0
  Pb  Pb3  3  0.0  0.0  0.05  1.0

Hf V Ni Pb
Hf V Ni Pb 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 0 3 - o o 0 3 o - o 0 3 o o - 1 3 - - - 1 2 o o - 1 2 o - o 1 2 - o o 2 3 - - o 2 3 - o - 2 3 o - - 
HfVNiPb crystallizes in the trigonal R3m space group. Hf(1) is bonded in a distorted q6 geometry to three equivalent V(1), three equivalent Ni(1), and four equivalent Pb(1) atoms. All Hf(1)-V(1) bond lengths are 2.70 Å. All Hf(1)-Ni(1) bond lengths are 2.70 Å. There are three shorter (2.72 Å) and one longer (3.45 Å) Hf(1)-Pb(1) bond length. V(1) is bonded in a single-bond geometry to three equivalent Hf(1), four equivalent Ni(1), and one Pb(1) atom. There are three shorter (2.72 Å) and one longer (3.45 Å) V(1)-Ni(1) bond length. The V(1)-Pb(1) bond length is 0.55 Å. Ni(1) is bonded in a 10-coordinate geometry to three equivalent Hf(1), four equivalent V(1), and three equivalent Pb(1) atoms. All Ni(1)-Pb(1) bond lengths are 2.70 Å. Pb(1) is bonded in a single-bond geometry to four equivalent Hf(1), one V(1), and three equivalent Ni(1) atoms.