data_MgVB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   3.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVB2
_chemical_formula_sum   'Mg1 V1 B2'
_cell_volume   43.3
_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  Mg2  1  0.79  0.79  0.79  1.0
  V  V3  1  0.18  0.18  0.18  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.39  0.39  0.39  1.0

data_MgVB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgVB2
_chemical_formula_sum   'Mg3 V3 B6'
_cell_volume   129.9
_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  0.21  1.0
  V  V1  3  0.0  0.0  0.82  1.0
  B  B2  3  0.0  0.0  -0.0  1.0
  B  B3  3  0.0  0.0  0.61  1.0

Mg V B B
Mg V B B 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 1 3 o - o 2 3 o o - 2 3 o - o 2 3 - o o 
MgVB2 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 10-coordinate geometry to three equivalent V(1), three equivalent B(2), and four equivalent B(1) atoms. All Mg(1)-V(1) bond lengths are 2.35 Å. All Mg(1)-B(2) bond lengths are 2.35 Å. There is one shorter (2.06 Å) and three longer (2.56 Å) Mg(1)-B(1) bond lengths. V(1) is bonded in a 2-coordinate geometry to three equivalent Mg(1), one B(1), and one B(2) atom. The V(1)-B(1) bond length is 1.74 Å. The V(1)-B(2) bond length is 2.06 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted linear geometry to four equivalent Mg(1) and one V(1) atom. In the second B site, B(2) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one V(1) atom.