data_LaAlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAlRu
_chemical_formula_sum   'La1 Al1 Ru1'
_cell_volume   76.88
_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  0.69  0.69  0.69  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.37  0.37  0.37  1.0

data_LaAlRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaAlRu
_chemical_formula_sum   'La3 Al3 Ru3'
_cell_volume   230.65
_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  0.31  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  3  0.0  0.0  0.63  1.0

La Al Ru
La Al Ru 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - o o 1 2 o - o 1 2 o o - 
LaRuAl is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded to four equivalent Ru(1) and four equivalent Al(1) atoms to form distorted LaAl4Ru4 hexagonal bipyramids that share corners with six equivalent Ru(1)La4Al3 hexagonal pyramids, corners with six equivalent Al(1)La4Ru3 hexagonal pyramids, edges with twelve equivalent La(1)Al4Ru4 hexagonal bipyramids, edges with three equivalent Ru(1)La4Al3 hexagonal pyramids, and edges with three equivalent Al(1)La4Ru3 hexagonal pyramids. There are three shorter (2.77 Å) and one longer (3.65 Å) La(1)-Ru(1) bond length. There are three shorter (2.77 Å) and one longer (3.65 Å) La(1)-Al(1) bond length. Ru(1) is bonded to four equivalent La(1) and three equivalent Al(1) atoms to form RuLa4Al3 hexagonal pyramids that share corners with six equivalent La(1)Al4Ru4 hexagonal bipyramids, corners with four equivalent Al(1)La4Ru3 hexagonal pyramids, corners with six equivalent Ru(1)La4Al3 hexagonal pyramids, edges with three equivalent La(1)Al4Ru4 hexagonal bipyramids, edges with six equivalent Ru(1)La4Al3 hexagonal pyramids, and edges with six equivalent Al(1)La4Ru3 hexagonal pyramids. All Ru(1)-Al(1) bond lengths are 2.80 Å. Al(1) is bonded to four equivalent La(1) and three equivalent Ru(1) atoms to form AlLa4Ru3 hexagonal pyramids that share corners with six equivalent La(1)Al4Ru4 hexagonal bipyramids, corners with four equivalent Ru(1)La4Al3 hexagonal pyramids, corners with six equivalent Al(1)La4Ru3 hexagonal pyramids, edges with three equivalent La(1)Al4Ru4 hexagonal bipyramids, edges with six equivalent Ru(1)La4Al3 hexagonal pyramids, and edges with six equivalent Al(1)La4Ru3 hexagonal pyramids.