data_HfTcPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTcPb
_chemical_formula_sum   'Hf1 Tc1 Pb1'
_cell_volume   68.43
_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  0.87  0.87  0.87  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.62  0.62  0.62  1.0

data_HfTcPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTcPb
_chemical_formula_sum   'Hf3 Tc3 Pb3'
_cell_volume   205.3
_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  0.13  1.0
  Tc  Tc1  3  0.0  0.0  0.0  1.0
  Pb  Pb2  3  0.0  0.0  0.38  1.0

Hf Tc Pb
Hf Tc Pb 0 1 + + + 0 2 o + o 0 2 + o o 0 2 o o + 0 2 o o o 1 2 o - - 1 2 - o - 1 2 - - o 
HfTcPb crystallizes in the trigonal R3m space group. Hf(1) is bonded in a distorted single-bond geometry to one Tc(1) and four equivalent Pb(1) atoms. The Hf(1)-Tc(1) bond length is 1.47 Å. There is one shorter (2.77 Å) and three longer (2.82 Å) Hf(1)-Pb(1) bond lengths. Tc(1) is bonded in a single-bond geometry to one Hf(1) and three equivalent Pb(1) atoms. All Tc(1)-Pb(1) bond lengths are 2.70 Å. Pb(1) is bonded to four equivalent Hf(1) and three equivalent Tc(1) atoms to form a mixture of distorted edge and corner-sharing PbHf4Tc3 hexagonal pyramids.