data_LaGaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGaAu
_chemical_formula_sum   'La1 Ga1 Au1'
_cell_volume   87.92
_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  La2  1  0.76  0.76  0.76  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.53  0.53  0.53  1.0

data_LaGaAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaGaAu
_chemical_formula_sum   'La3 Ga3 Au3'
_cell_volume   263.77
_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  0.24  1.0
  Ga  Ga1  3  0.0  0.0  0.0  1.0
  Au  Au2  3  0.0  0.0  0.47  1.0

La Ga Au
La Ga Au 0 1 + o + 0 1 o + + 0 1 + + o 0 1 + + + 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 1 2 - - o 1 2 - o - 1 2 o - - 
LaAuGa 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 Au(1) and four equivalent Ga(1) atoms. There is one shorter (2.88 Å) and three longer (3.12 Å) La(1)-Au(1) bond lengths. There is one shorter (2.88 Å) and three longer (3.12 Å) La(1)-Ga(1) bond lengths. Au(1) is bonded to four equivalent La(1) atoms to form AuLa4 tetrahedra that share corners with four equivalent Ga(1)La4 tetrahedra, corners with twelve equivalent Au(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 Au(1)La4 tetrahedra, corners with twelve equivalent Ga(1)La4 tetrahedra, and edges with six equivalent Au(1)La4 tetrahedra.