data_LaScIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScIr
_chemical_formula_sum   'La1 Sc1 Ir1'
_cell_volume   77.85
_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  0.39  0.39  0.39  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.69  0.69  0.69  1.0

data_LaScIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaScIr
_chemical_formula_sum   'La3 Sc3 Ir3'
_cell_volume   233.56
_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  0.61  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.31  1.0

La Sc Ir
La Sc Ir 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
LaScIr is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded to three equivalent Sc(1) and four equivalent Ir(1) atoms to form distorted LaSc3Ir4 hexagonal pyramids that share corners with six equivalent Ir(1)La4Sc4 hexagonal bipyramids, corners with four equivalent Sc(1)La3Ir4 hexagonal pyramids, corners with six equivalent La(1)Sc3Ir4 hexagonal pyramids, edges with three equivalent Ir(1)La4Sc4 hexagonal bipyramids, edges with six equivalent La(1)Sc3Ir4 hexagonal pyramids, and edges with six equivalent Sc(1)La3Ir4 hexagonal pyramids. All La(1)-Sc(1) bond lengths are 2.84 Å. There are three shorter (2.79 Å) and one longer (3.59 Å) La(1)-Ir(1) bond length. Sc(1) is bonded to three equivalent La(1) and four equivalent Ir(1) atoms to form distorted ScLa3Ir4 hexagonal pyramids that share corners with six equivalent Ir(1)La4Sc4 hexagonal bipyramids, corners with four equivalent La(1)Sc3Ir4 hexagonal pyramids, corners with six equivalent Sc(1)La3Ir4 hexagonal pyramids, edges with three equivalent Ir(1)La4Sc4 hexagonal bipyramids, edges with six equivalent La(1)Sc3Ir4 hexagonal pyramids, and edges with six equivalent Sc(1)La3Ir4 hexagonal pyramids. There are three shorter (2.79 Å) and one longer (3.59 Å) Sc(1)-Ir(1) bond length. Ir(1) is bonded to four equivalent La(1) and four equivalent Sc(1) atoms to form IrLa4Sc4 hexagonal bipyramids that share corners with six equivalent La(1)Sc3Ir4 hexagonal pyramids, corners with six equivalent Sc(1)La3Ir4 hexagonal pyramids, edges with twelve equivalent Ir(1)La4Sc4 hexagonal bipyramids, edges with three equivalent La(1)Sc3Ir4 hexagonal pyramids, and edges with three equivalent Sc(1)La3Ir4 hexagonal pyramids.