data_BaHfTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfTc
_chemical_formula_sum   'Ba1 Hf1 Tc1'
_cell_volume   80.86
_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
  Ba  Ba0  1  0.72  0.72  0.72  1.0
  Hf  Hf1  1  0.15  0.15  0.15  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0

data_BaHfTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHfTc
_chemical_formula_sum   'Ba3 Hf3 Tc3'
_cell_volume   242.59
_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
  Ba  Ba0  3  0.0  0.0  0.28  1.0
  Hf  Hf1  3  0.0  0.0  0.85  1.0
  Tc  Tc2  3  0.0  0.0  0.0  1.0

Ba Hf Tc
Ba Hf Tc 0 2 o + + 0 2 + o + 0 2 + + o 0 2 + + + 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 
BaHfTc is half-Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent Hf(1) and four equivalent Tc(1) atoms. All Ba(1)-Hf(1) bond lengths are 3.04 Å. There are three shorter (2.86 Å) and one longer (3.38 Å) Ba(1)-Tc(1) bond length. Hf(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one Tc(1) atom. The Hf(1)-Tc(1) bond length is 1.76 Å. Tc(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Hf(1) atom.