data_LuScTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuScTa2
_chemical_formula_sum   'Lu1 Sc1 Ta2'
_cell_volume   83.21
_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
  Lu  Lu0  1  0.47  0.47  0.47  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.73  0.73  0.73  1.0
  Ta  Ta3  1  0.2  0.2  0.2  1.0

data_LuScTa2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LuScTa2
_chemical_formula_sum   'Lu3 Sc3 Ta6'
_cell_volume   249.64
_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
  Lu  Lu0  3  0.0  0.0  0.53  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Ta  Ta2  3  0.0  0.0  0.27  1.0
  Ta  Ta3  3  0.0  0.0  0.8  1.0

Lu Sc Ta Ta
LuScTa2 is Heusler structured and crystallizes in the trigonal R3m space group. Lu(1) is bonded in a 8-coordinate geometry to four equivalent Ta(1) and four equivalent Ta(2) atoms. There are three shorter (2.94 Å) and one longer (3.21 Å) Lu(1)-Ta(1) bond length. There are three shorter (2.94 Å) and one longer (3.21 Å) Lu(1)-Ta(2) bond length. Sc(1) is bonded in a 1-coordinate geometry to one Ta(2) and four equivalent Ta(1) atoms. The Sc(1)-Ta(2) bond length is 2.37 Å. There are three shorter (2.94 Å) and one longer (3.21 Å) Sc(1)-Ta(1) bond length. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted body-centered cubic geometry to four equivalent Lu(1) and four equivalent Sc(1) atoms. In the second Ta site, Ta(2) is bonded in a 1-coordinate geometry to four equivalent Lu(1) and one Sc(1) atom.