data_LiYTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYTa
_chemical_formula_sum   'Li1 Y1 Ta1'
_cell_volume   79.47
_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  0.0  0.0  0.0  1.0
  Y  Y2  1  0.41  0.41  0.41  1.0
  Ta  Ta1  1  0.71  0.71  0.71  1.0

data_LiYTa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiYTa
_chemical_formula_sum   'Li3 Y3 Ta3'
_cell_volume   238.42
_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
  Y  Y1  3  0.0  0.0  0.59  1.0
  Ta  Ta2  3  0.0  0.0  0.29  1.0

Li Y Ta
Li Y Ta 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 - o o 1 2 o - o 1 2 o o - 
LiYTa is half-Heusler structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent Y(1) and four equivalent Ta(1) atoms to form distorted LiY3Ta4 hexagonal pyramids that share corners with six equivalent Ta(1)Li4Y4 hexagonal bipyramids, corners with four equivalent Y(1)Li3Ta4 hexagonal pyramids, corners with six equivalent Li(1)Y3Ta4 hexagonal pyramids, edges with three equivalent Ta(1)Li4Y4 hexagonal bipyramids, edges with six equivalent Li(1)Y3Ta4 hexagonal pyramids, and edges with six equivalent Y(1)Li3Ta4 hexagonal pyramids. All Li(1)-Y(1) bond lengths are 2.94 Å. There are three shorter (2.83 Å) and one longer (3.47 Å) Li(1)-Ta(1) bond length. Y(1) is bonded to three equivalent Li(1) and four equivalent Ta(1) atoms to form distorted YLi3Ta4 hexagonal pyramids that share corners with six equivalent Ta(1)Li4Y4 hexagonal bipyramids, corners with four equivalent Li(1)Y3Ta4 hexagonal pyramids, corners with six equivalent Y(1)Li3Ta4 hexagonal pyramids, edges with three equivalent Ta(1)Li4Y4 hexagonal bipyramids, edges with six equivalent Li(1)Y3Ta4 hexagonal pyramids, and edges with six equivalent Y(1)Li3Ta4 hexagonal pyramids. There are three shorter (2.83 Å) and one longer (3.47 Å) Y(1)-Ta(1) bond length. Ta(1) is bonded to four equivalent Li(1) and four equivalent Y(1) atoms to form distorted TaLi4Y4 hexagonal bipyramids that share corners with six equivalent Li(1)Y3Ta4 hexagonal pyramids, corners with six equivalent Y(1)Li3Ta4 hexagonal pyramids, edges with twelve equivalent Ta(1)Li4Y4 hexagonal bipyramids, edges with three equivalent Li(1)Y3Ta4 hexagonal pyramids, and edges with three equivalent Y(1)Li3Ta4 hexagonal pyramids.