data_La4ScRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4ScRu
_chemical_formula_sum   'La4 Sc1 Ru1'
_cell_volume   177.36
_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  La0  1  0.56  0.56  0.36  1.0
  La  La1  1  0.56  0.36  0.56  1.0
  La  La2  1  0.36  0.56  0.56  1.0
  La  La3  1  0.36  0.36  0.36  1.0
  Sc  Sc5  1  0.0  0.0  0.0  1.0
  Ru  Ru4  1  0.69  0.69  0.69  1.0

data_La4ScRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   15.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4ScRu
_chemical_formula_sum   'La12 Sc3 Ru3'
_cell_volume   532.08
_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  9  0.13  0.06  0.51  1.0
  La  La1  3  0.0  0.0  0.64  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.31  1.0

La La La La Sc Ru
La La La La Sc Ru 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 4 + o o 0 4 o + o 0 5 o o o 0 5 o o - 1 2 o o o 1 3 o o o 1 4 + o + 1 4 + o o 1 4 o o + 1 5 o o o 1 5 o - o 2 3 o o o 2 4 o + + 2 4 o + o 2 4 o o + 2 5 o o o 2 5 - o o 3 4 + o o 3 4 o + o 3 4 o o + 3 5 o o - 3 5 o - o 3 5 - o o 4 5 - - o 4 5 - o - 4 5 o - - 
La4ScRu crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 2-coordinate geometry to one La(2), two equivalent La(1), one Sc(1), and two equivalent Ru(1) atoms. The La(1)-La(2) bond length is 2.12 Å. Both La(1)-La(1) bond lengths are 1.23 Å. The La(1)-Sc(1) bond length is 3.99 Å. There is one shorter (3.13 Å) and one longer (3.61 Å) La(1)-Ru(1) bond length. In the second La site, La(2) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent Sc(1), and three equivalent Ru(1) atoms. All La(2)-Sc(1) bond lengths are 3.67 Å. All La(2)-Ru(1) bond lengths are 3.64 Å. Sc(1) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent La(2), and three equivalent Ru(1) atoms. All Sc(1)-Ru(1) bond lengths are 3.66 Å. Ru(1) is bonded to three equivalent La(2), six equivalent La(1), and three equivalent Sc(1) atoms to form a mixture of corner and edge-sharing RuLa9Sc3 cuboctahedra.