data_Li4ScTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4ScTa
_chemical_formula_sum   'Li4 Sc1 Ta1'
_cell_volume   105.47
_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  Li0  1  0.82  0.82  0.68  1.0
  Li  Li1  1  0.82  0.68  0.82  1.0
  Li  Li2  1  0.68  0.82  0.82  1.0
  Li  Li3  1  0.68  0.68  0.68  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Ta  Ta5  1  0.87  0.87  0.87  1.0

data_Li4ScTa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   12.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4ScTa
_chemical_formula_sum   'Li12 Sc3 Ta3'
_cell_volume   316.4
_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  9  0.09  0.05  0.23  1.0
  Li  Li1  3  0.0  0.0  0.32  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Ta  Ta3  3  0.0  0.0  0.13  1.0

Li Li Li Li Sc Ta
Li4ScTa crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Sc(1), and one Ta(1) atom. The Li(1)-Li(2) bond length is 1.30 Å. Both Li(1)-Li(1) bond lengths are 0.75 Å. The Li(1)-Sc(1) bond length is 2.97 Å. The Li(1)-Ta(1) bond length is 1.39 Å. In the second Li site, Li(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Sc(1), and three equivalent Ta(1) atoms. All Li(2)-Sc(1) bond lengths are 3.07 Å. All Li(2)-Ta(1) bond lengths are 3.55 Å. Sc(1) is bonded in a distorted single-bond geometry to three equivalent Li(1), three equivalent Li(2), and one Ta(1) atom. The Sc(1)-Ta(1) bond length is 1.62 Å. Ta(1) is bonded in a 4-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Sc(1) atom.