data_YVHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YVHg
_chemical_formula_sum   'Y1 V1 Hg1'
_cell_volume   79.05
_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  0.41  0.41  0.41  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.7  0.7  0.7  1.0

data_YVHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YVHg
_chemical_formula_sum   'Y3 V3 Hg3'
_cell_volume   237.14
_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  0.59  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  Hg  Hg2  3  0.0  0.0  0.3  1.0

Y V Hg
Y V Hg 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
YVHg is half-Heusler structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to three equivalent V(1) and four equivalent Hg(1) atoms to form distorted YV3Hg4 hexagonal pyramids that share corners with six equivalent Hg(1)Y4V4 hexagonal bipyramids, corners with six equivalent Y(1)V3Hg4 hexagonal pyramids, edges with three equivalent Hg(1)Y4V4 hexagonal bipyramids, and edges with six equivalent Y(1)V3Hg4 hexagonal pyramids. All Y(1)-V(1) bond lengths are 2.91 Å. There are three shorter (2.81 Å) and one longer (3.50 Å) Y(1)-Hg(1) bond length. V(1) is bonded in a 7-coordinate geometry to three equivalent Y(1) and four equivalent Hg(1) atoms. There are three shorter (2.81 Å) and one longer (3.50 Å) V(1)-Hg(1) bond length. Hg(1) is bonded to four equivalent Y(1) and four equivalent V(1) atoms to form distorted HgY4V4 hexagonal bipyramids that share corners with six equivalent Y(1)V3Hg4 hexagonal pyramids, edges with twelve equivalent Hg(1)Y4V4 hexagonal bipyramids, and edges with three equivalent Y(1)V3Hg4 hexagonal pyramids.