data_Li2HfTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfTc
_chemical_formula_sum   'Li2 Hf1 Tc1'
_cell_volume   64.61
_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
  Li  Li1  1  0.59  0.59  0.59  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.78  0.78  0.78  1.0
  Tc  Tc3  1  0.18  0.18  0.18  1.0

data_Li2HfTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li2HfTc
_chemical_formula_sum   'Li6 Hf3 Tc3'
_cell_volume   193.82
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Li  Li1  3  0.0  0.0  0.41  1.0
  Hf  Hf2  3  0.0  0.0  0.22  1.0
  Tc  Tc3  3  0.0  0.0  0.82  1.0

Li Li Hf Tc
Li2HfTc crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Hf(1) and three equivalent Tc(1) atoms to form a mixture of distorted corner and edge-sharing LiHf4Tc3 tetrahedra. There is one shorter (2.04 Å) and three longer (3.07 Å) Li(1)-Hf(1) bond lengths. All Li(1)-Tc(1) bond lengths are 2.73 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to four equivalent Hf(1) and one Tc(1) atom. There is one shorter (2.46 Å) and three longer (2.87 Å) Li(2)-Hf(1) bond lengths. The Li(2)-Tc(1) bond length is 2.04 Å. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Li(1), four equivalent Li(2), and three equivalent Tc(1) atoms. All Hf(1)-Tc(1) bond lengths are 2.73 Å. Tc(1) is bonded in a distorted single-bond geometry to one Li(2), three equivalent Li(1), and three equivalent Hf(1) atoms.