data_LaTiGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiGa
_chemical_formula_sum   'La1 Ti1 Ga1'
_cell_volume   84.81
_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
  La  La1  1  0.74  0.74  0.74  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.49  0.49  0.49  1.0

data_LaTiGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTiGa
_chemical_formula_sum   'La3 Ti3 Ga3'
_cell_volume   254.43
_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
  La  La0  3  0.0  0.0  0.26  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Ga  Ga2  3  0.0  0.0  0.51  1.0

La Ti Ga
La Ti Ga 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 
LaTiGa is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded in a body-centered cubic geometry to four equivalent Ti(1) and four equivalent Ga(1) atoms. There are three shorter (2.99 Å) and one longer (3.10 Å) La(1)-Ti(1) bond length. There are three shorter (2.99 Å) and one longer (3.10 Å) La(1)-Ga(1) bond length. Ti(1) is bonded to four equivalent La(1) atoms to form distorted TiLa4 tetrahedra that share corners with four equivalent Ga(1)La4 tetrahedra, corners with twelve equivalent Ti(1)La4 tetrahedra, and edges with six equivalent Ga(1)La4 tetrahedra. Ga(1) is bonded to four equivalent La(1) atoms to form distorted GaLa4 tetrahedra that share corners with four equivalent Ti(1)La4 tetrahedra, corners with twelve equivalent Ga(1)La4 tetrahedra, and edges with six equivalent Ti(1)La4 tetrahedra.