data_LiTc4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTc4Ir
_chemical_formula_sum   'Li1 Tc4 Ir1'
_cell_volume   92.29
_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  0.49  0.49  0.68  1.0
  Tc  Tc3  1  0.49  0.68  0.49  1.0
  Tc  Tc4  1  0.68  0.49  0.49  1.0
  Tc  Tc5  1  0.68  0.68  0.68  1.0
  Ir  Ir0  1  0.38  0.38  0.38  1.0

data_LiTc4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiTc4Ir
_chemical_formula_sum   'Li3 Tc12 Ir3'
_cell_volume   276.86
_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  0.06  0.13  0.44  1.0
  Tc  Tc2  3  0.0  0.0  0.32  1.0
  Ir  Ir3  3  0.0  0.0  0.62  1.0

Li Tc Tc Tc Tc Ir
LiTc4Ir crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent Tc(2), six equivalent Tc(1), and three equivalent Ir(1) atoms to form distorted LiTc9Ir3 cuboctahedra that share corners with three equivalent Ir(1)Li3Tc9 cuboctahedra, edges with three equivalent Ir(1)Li3Tc9 cuboctahedra, faces with three equivalent Ir(1)Li3Tc9 cuboctahedra, and faces with six equivalent Li(1)Tc9Ir3 cuboctahedra. All Li(1)-Tc(2) bond lengths are 2.93 Å. All Li(1)-Tc(1) bond lengths are 3.03 Å. All Li(1)-Ir(1) bond lengths are 2.99 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 2-coordinate geometry to two equivalent Li(1), one Tc(2), two equivalent Tc(1), and two equivalent Ir(1) atoms. The Tc(1)-Tc(2) bond length is 1.67 Å. Both Tc(1)-Tc(1) bond lengths are 0.97 Å. There is one shorter (2.24 Å) and one longer (3.08 Å) Tc(1)-Ir(1) bond length. In the second Tc site, Tc(2) is bonded in a distorted q6 geometry to three equivalent Li(1), three equivalent Tc(1), and three equivalent Ir(1) atoms. All Tc(2)-Ir(1) bond lengths are 2.95 Å. Ir(1) is bonded to three equivalent Li(1), three equivalent Tc(2), and six equivalent Tc(1) atoms to form distorted IrLi3Tc9 cuboctahedra that share corners with three equivalent Li(1)Tc9Ir3 cuboctahedra, corners with six equivalent Ir(1)Li3Tc9 cuboctahedra, edges with three equivalent Li(1)Tc9Ir3 cuboctahedra, edges with six equivalent Ir(1)Li3Tc9 cuboctahedra, and faces with three equivalent Li(1)Tc9Ir3 cuboctahedra.