data_MgV2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87
_cell_length_b   8.87
_cell_length_c   8.87
_cell_angle_alpha   19.24
_cell_angle_beta   19.24
_cell_angle_gamma   19.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV2Br
_chemical_formula_sum   'Mg1 V2 Br1'
_cell_volume   66.31
_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  Mg1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.0  0.0  0.75  1.0
  V  V3  1  0.0  0.0  0.37  1.0
  Br  Br0  1  0.0  0.0  0.06  1.0

data_MgV2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   2.97
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   101.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgV2Br
_chemical_formula_sum   'Mg2 V4 Br2'
_cell_volume   132.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  V  V1  2  0.0  0.0  0.25  1.0
  V  V2  2  0.0  0.0  0.63  1.0
  Br  Br3  2  0.0  0.0  0.94  1.0

Mg V V Br
Mg V V Br 0 3 o o o 0 1 o o - 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o + 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
MgV2Br crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MgV2Br clusters. Mg(1) is bonded in a single-bond geometry to one V(1) and one Br(1) atom. The Mg(1)-V(1) bond length is 2.26 Å. The Mg(1)-Br(1) bond length is 0.51 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one Mg(1) atom. In the second V site, V(2) is bonded in a single-bond geometry to one Br(1) atom. The V(2)-Br(1) bond length is 2.77 Å. Br(1) is bonded in a single-bond geometry to one Mg(1) and one V(2) atom.