data_YbLu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbLu2Ni
_chemical_formula_sum   'Yb1 Lu2 Ni1'
_cell_volume   92.52
_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
  Yb  Yb3  1  0.59  0.59  0.59  1.0
  Lu  Lu0  1  0.38  0.38  0.38  1.0
  Lu  Lu1  1  0.79  0.79  0.79  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_YbLu2Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YbLu2Ni
_chemical_formula_sum   'Yb3 Lu6 Ni3'
_cell_volume   277.56
_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
  Yb  Yb0  3  0.0  0.0  0.41  1.0
  Lu  Lu1  3  0.0  0.0  0.21  1.0
  Lu  Lu2  3  0.0  0.0  0.62  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Yb Lu Lu Ni
Yb Lu Lu Ni 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + o + 2 3 o + + 2 3 + + o 2 3 + + + 
Lu2YbNi 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 to one Yb(1) and three equivalent Ni(1) atoms to form distorted corner-sharing LuYbNi3 tetrahedra. The Lu(1)-Yb(1) bond length is 2.55 Å. All Lu(1)-Ni(1) bond lengths are 3.00 Å. In the second Lu site, Lu(2) is bonded in a distorted linear geometry to one Yb(1) and four equivalent Ni(1) atoms. The Lu(2)-Yb(1) bond length is 2.55 Å. There is one shorter (2.55 Å) and three longer (3.34 Å) Lu(2)-Ni(1) bond lengths. Yb(1) is bonded in a 5-coordinate geometry to one Lu(1), one Lu(2), and three equivalent Ni(1) atoms. All Yb(1)-Ni(1) bond lengths are 3.08 Å. Ni(1) is bonded in a 10-coordinate geometry to three equivalent Lu(1), four equivalent Lu(2), and three equivalent Yb(1) atoms.