data_HoLu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoLu2Ru
_chemical_formula_sum   'Ho1 Lu2 Ru1'
_cell_volume   91.58
_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
  Ho  Ho0  1  0.58  0.58  0.58  1.0
  Lu  Lu1  1  0.79  0.79  0.79  1.0
  Lu  Lu2  1  0.37  0.37  0.37  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_HoLu2Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HoLu2Ru
_chemical_formula_sum   'Ho3 Lu6 Ru3'
_cell_volume   274.75
_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
  Ho  Ho0  3  0.0  0.0  0.42  1.0
  Lu  Lu1  3  0.0  0.0  0.21  1.0
  Lu  Lu2  3  0.0  0.0  0.63  1.0
  Ru  Ru3  3  0.0  0.0  0.0  1.0

Ho Lu Lu Ru
Ho Lu Lu Ru 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 + o + 1 3 o + + 1 3 + + o 1 3 + + + 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o o + 2 3 o + o 2 3 + o o 
Lu2HoRu is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 1-coordinate geometry to one Ho(1) and four equivalent Ru(1) atoms. The Lu(1)-Ho(1) bond length is 2.62 Å. There is one shorter (2.62 Å) and three longer (3.29 Å) Lu(1)-Ru(1) bond lengths. In the second Lu site, Lu(2) is bonded in a 4-coordinate geometry to one Ho(1) and three equivalent Ru(1) atoms. The Lu(2)-Ho(1) bond length is 2.62 Å. All Lu(2)-Ru(1) bond lengths are 2.95 Å. Ho(1) is bonded in a 5-coordinate geometry to one Lu(1), one Lu(2), and three equivalent Ru(1) atoms. All Ho(1)-Ru(1) bond lengths are 3.12 Å. Ru(1) is bonded in a 10-coordinate geometry to three equivalent Lu(2), four equivalent Lu(1), and three equivalent Ho(1) atoms.