data_YLuV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YLuV2
_chemical_formula_sum   'Y1 Lu1 V2'
_cell_volume   90.37
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Lu  Lu0  1  0.56  0.56  0.56  1.0
  V  V1  1  0.34  0.34  0.34  1.0
  V  V2  1  0.78  0.78  0.78  1.0

data_YLuV2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YLuV2
_chemical_formula_sum   'Y3 Lu3 V6'
_cell_volume   271.11
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Lu  Lu1  3  0.0  0.0  0.44  1.0
  V  V2  3  0.0  0.0  0.22  1.0
  V  V3  3  0.0  0.0  0.66  1.0

Y Lu V V
LuYV2 is Heusler structured and crystallizes in the trigonal R3m space group. Lu(1) is bonded in a 2-coordinate geometry to three equivalent Y(1), one V(1), and one V(2) atom. All Lu(1)-Y(1) bond lengths are 3.18 Å. The Lu(1)-V(1) bond length is 2.70 Å. The Lu(1)-V(2) bond length is 2.70 Å. Y(1) is bonded in a 10-coordinate geometry to three equivalent Lu(1), three equivalent V(1), and four equivalent V(2) atoms. All Y(1)-V(1) bond lengths are 2.91 Å. There is one shorter (2.70 Å) and three longer (3.23 Å) Y(1)-V(2) bond lengths. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to one Lu(1) and three equivalent Y(1) atoms. In the second V site, V(2) is bonded in a 2-coordinate geometry to one Lu(1) and four equivalent Y(1) atoms.