data_VCrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrHg
_chemical_formula_sum   'V1 Cr1 Hg1'
_cell_volume   60.84
_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  0.0  0.0  1.0
  Cr  Cr0  1  0.12  0.12  0.12  1.0
  Hg  Hg1  1  0.56  0.56  0.56  1.0

data_VCrHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   10.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   VCrHg
_chemical_formula_sum   'V3 Cr3 Hg3'
_cell_volume   182.51
_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  3  0.0  0.0  0.0  1.0
  Cr  Cr1  3  0.0  0.0  0.88  1.0
  Hg  Hg2  3  0.0  0.0  0.44  1.0

V Cr Hg
VCrHg crystallizes in the trigonal R3m space group. V(1) is bonded to one Cr(1) and three equivalent Hg(1) atoms to form distorted VCrHg3 tetrahedra that share corners with three equivalent Hg(1)V3Cr3 octahedra, corners with three equivalent Cr(1)VHg3 tetrahedra, corners with six equivalent V(1)CrHg3 tetrahedra, and edges with three equivalent Cr(1)VHg3 tetrahedra. The corner-sharing octahedral tilt angles are 66°. The V(1)-Cr(1) bond length is 1.32 Å. All V(1)-Hg(1) bond lengths are 2.79 Å. Cr(1) is bonded to one V(1) and three equivalent Hg(1) atoms to form distorted CrVHg3 tetrahedra that share corners with three equivalent Hg(1)V3Cr3 octahedra, corners with three equivalent V(1)CrHg3 tetrahedra, corners with six equivalent Cr(1)VHg3 tetrahedra, and edges with three equivalent V(1)CrHg3 tetrahedra. The corner-sharing octahedral tilt angles are 66°. All Cr(1)-Hg(1) bond lengths are 2.79 Å. Hg(1) is bonded to three equivalent V(1) and three equivalent Cr(1) atoms to form distorted HgV3Cr3 octahedra that share corners with three equivalent V(1)CrHg3 tetrahedra, corners with three equivalent Cr(1)VHg3 tetrahedra, and edges with six equivalent Hg(1)V3Cr3 octahedra.