data_LiTc4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTc4B
_chemical_formula_sum   'Li1 Tc4 B1'
_cell_volume   90.41
_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
  Tc  Tc2  1  0.45  0.45  0.67  1.0
  Tc  Tc3  1  0.45  0.67  0.45  1.0
  Tc  Tc4  1  0.67  0.45  0.45  1.0
  Tc  Tc5  1  0.67  0.67  0.67  1.0
  B  B0  1  0.34  0.34  0.34  1.0

data_LiTc4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiTc4B
_chemical_formula_sum   'Li3 Tc12 B3'
_cell_volume   271.23
_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
  Tc  Tc1  9  0.07  0.15  0.48  1.0
  Tc  Tc2  3  0.0  0.0  0.33  1.0
  B  B3  3  0.0  0.0  0.66  1.0

Li Tc Tc Tc Tc B
LiTc4B crystallizes in the trigonal R3m space group. Li(1) is bonded in a 15-coordinate geometry to three equivalent Tc(2), nine equivalent Tc(1), and three equivalent B(1) atoms. All Li(1)-Tc(2) bond lengths are 2.91 Å. There are six shorter (3.17 Å) and three longer (3.27 Å) Li(1)-Tc(1) bond lengths. All Li(1)-B(1) bond lengths are 2.91 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 2-coordinate geometry to three equivalent Li(1), one Tc(2), two equivalent Tc(1), and two equivalent B(1) atoms. The Tc(1)-Tc(2) bond length is 1.96 Å. Both Tc(1)-Tc(1) bond lengths are 1.13 Å. There is one shorter (2.33 Å) and one longer (2.93 Å) Tc(1)-B(1) bond length. In the second Tc site, Tc(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Tc(1), and three equivalent B(1) atoms. All Tc(2)-B(1) bond lengths are 2.91 Å. B(1) is bonded to three equivalent Li(1), three equivalent Tc(2), and six equivalent Tc(1) atoms to form a mixture of distorted corner and edge-sharing BLi3Tc9 cuboctahedra.