data_V3HgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3HgSb
_chemical_formula_sum   'V3 Hg1 Sb1'
_cell_volume   132.46
_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
  V  V2  1  0.0  0.55  0.0  1.0
  V  V3  1  0.0  0.0  0.55  1.0
  V  V4  1  0.55  0.0  0.0  1.0
  Hg  Hg1  1  0.55  0.55  0.55  1.0
  Sb  Sb0  1  0.0  0.0  0.0  1.0

data_V3HgSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   V3HgSb
_chemical_formula_sum   'V9 Hg3 Sb3'
_cell_volume   397.38
_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
  V  V0  9  0.03  0.52  0.52  1.0
  Hg  Hg1  3  0.0  0.0  0.55  1.0
  Sb  Sb2  3  0.0  0.0  0.0  1.0

V V V Hg Sb
V V V Hg Sb 0 4 o + o 0 3 o o o 0 3 o o - 0 3 - o o 0 3 - o - 1 4 o o + 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 4 + o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 o - - 3 4 + + + 
V3HgSb is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. V(1) is bonded in a 3-coordinate geometry to one Hg(1) and two equivalent Sb(1) atoms. The V(1)-Hg(1) bond length is 3.25 Å. There is one shorter (2.30 Å) and one longer (2.80 Å) V(1)-Sb(1) bond length. Hg(1) is bonded in a 3-coordinate geometry to three equivalent V(1) atoms. Sb(1) is bonded to six equivalent V(1) atoms to form corner-sharing SbV6 octahedra. The corner-sharing octahedra are not tilted.