data_LiHfTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfTc2
_chemical_formula_sum   'Li1 Hf1 Tc2'
_cell_volume   61.64
_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  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.14  0.14  0.14  1.0
  Tc  Tc2  1  0.7  0.7  0.7  1.0
  Tc  Tc3  1  0.57  0.57  0.57  1.0

data_LiHfTc2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   10.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiHfTc2
_chemical_formula_sum   'Li3 Hf3 Tc6'
_cell_volume   184.91
_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
  Hf  Hf1  3  0.0  0.0  0.86  1.0
  Tc  Tc2  3  0.0  0.0  0.3  1.0
  Tc  Tc3  3  0.0  0.0  0.43  1.0

Li Hf Tc Tc
Li Hf Tc Tc 0 1 o o o 2 3 o o o 
LiHfTc2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to one Hf(1), three equivalent Tc(2), and four equivalent Tc(1) atoms. The Li(1)-Hf(1) bond length is 1.47 Å. All Li(1)-Tc(2) bond lengths are 2.78 Å. There are three shorter (2.59 Å) and one longer (3.23 Å) Li(1)-Tc(1) bond length. Hf(1) is bonded in a distorted single-bond geometry to one Li(1), three equivalent Tc(1), and three equivalent Tc(2) atoms. All Hf(1)-Tc(1) bond lengths are 2.78 Å. All Hf(1)-Tc(2) bond lengths are 2.78 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 8-coordinate geometry to four equivalent Li(1), three equivalent Hf(1), and one Tc(2) atom. The Tc(1)-Tc(2) bond length is 1.47 Å. In the second Tc site, Tc(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Hf(1), and one Tc(1) atom.