data_YTiV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiV
_chemical_formula_sum   'Y1 Ti1 V1'
_cell_volume   75.42
_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  Y2  1  0.68  0.68  0.68  1.0
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.35  0.35  0.35  1.0

data_YTiV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   11.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTiV
_chemical_formula_sum   'Y3 Ti3 V3'
_cell_volume   226.26
_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  0.32  1.0
  Ti  Ti1  3  0.0  0.0  1.0  1.0
  V  V2  3  0.0  0.0  0.65  1.0

Y Ti V
Y Ti V 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - o o 1 2 o - o 1 2 o o - 
YTiV is half-Heusler structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to four equivalent Ti(1) and four equivalent V(1) atoms to form YTi4V4 hexagonal bipyramids that share corners with six equivalent Ti(1)Y4V3 hexagonal pyramids, corners with six equivalent V(1)Y4Ti3 hexagonal pyramids, edges with twelve equivalent Y(1)Ti4V4 hexagonal bipyramids, edges with three equivalent Ti(1)Y4V3 hexagonal pyramids, and edges with three equivalent V(1)Y4Ti3 hexagonal pyramids. There are three shorter (2.74 Å) and one longer (3.76 Å) Y(1)-Ti(1) bond length. There are three shorter (2.74 Å) and one longer (3.76 Å) Y(1)-V(1) bond length. Ti(1) is bonded to four equivalent Y(1) and three equivalent V(1) atoms to form TiY4V3 hexagonal pyramids that share corners with six equivalent Y(1)Ti4V4 hexagonal bipyramids, corners with four equivalent V(1)Y4Ti3 hexagonal pyramids, corners with six equivalent Ti(1)Y4V3 hexagonal pyramids, edges with three equivalent Y(1)Ti4V4 hexagonal bipyramids, edges with six equivalent Ti(1)Y4V3 hexagonal pyramids, and edges with six equivalent V(1)Y4Ti3 hexagonal pyramids. All Ti(1)-V(1) bond lengths are 2.75 Å. V(1) is bonded to four equivalent Y(1) and three equivalent Ti(1) atoms to form VY4Ti3 hexagonal pyramids that share corners with six equivalent Y(1)Ti4V4 hexagonal bipyramids, corners with four equivalent Ti(1)Y4V3 hexagonal pyramids, corners with six equivalent V(1)Y4Ti3 hexagonal pyramids, edges with three equivalent Y(1)Ti4V4 hexagonal bipyramids, edges with six equivalent Ti(1)Y4V3 hexagonal pyramids, and edges with six equivalent V(1)Y4Ti3 hexagonal pyramids.