data_MgVSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVSb
_chemical_formula_sum   'Mg1 V1 Sb1'
_cell_volume   68.06
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  V  V2  1  0.62  0.62  0.62  1.0
  Sb  Sb1  1  0.24  0.24  0.24  1.0

data_MgVSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   11.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgVSb
_chemical_formula_sum   'Mg3 V3 Sb3'
_cell_volume   204.17
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  V  V1  3  0.0  0.0  0.38  1.0
  Sb  Sb2  3  0.0  0.0  0.76  1.0

Mg V Sb
Mg V Sb 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - - o 0 1 - o - 0 1 o - - 1 2 o o + 1 2 o + o 1 2 + o o 
MgVSb is alpha boron-derived structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded to three equivalent V(1) and four equivalent Sb(1) atoms to form distorted MgV3Sb4 hexagonal pyramids that share corners with three equivalent Sb(1)Mg4V3 hexagonal pyramids, corners with six equivalent Mg(1)V3Sb4 hexagonal pyramids, edges with three equivalent Sb(1)Mg4V3 hexagonal pyramids, and edges with six equivalent Mg(1)V3Sb4 hexagonal pyramids. All Mg(1)-V(1) bond lengths are 2.70 Å. There is one shorter (2.70 Å) and three longer (2.84 Å) Mg(1)-Sb(1) bond lengths. V(1) is bonded in a hexagonal planar geometry to three equivalent Mg(1) and three equivalent Sb(1) atoms. All V(1)-Sb(1) bond lengths are 2.70 Å. Sb(1) is bonded to four equivalent Mg(1) and three equivalent V(1) atoms to form distorted SbMg4V3 hexagonal pyramids that share corners with three equivalent Mg(1)V3Sb4 hexagonal pyramids, corners with six equivalent Sb(1)Mg4V3 hexagonal pyramids, edges with three equivalent Mg(1)V3Sb4 hexagonal pyramids, and edges with six equivalent Sb(1)Mg4V3 hexagonal pyramids.