data_V4GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4GeBr
_chemical_formula_sum   'V4 Ge1 Br1'
_cell_volume   92.61
_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  0.5  0.5  0.68  1.0
  V  V3  1  0.5  0.68  0.5  1.0
  V  V4  1  0.68  0.5  0.5  1.0
  V  V5  1  0.68  0.68  0.68  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.39  0.39  0.39  1.0

data_V4GeBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   V4GeBr
_chemical_formula_sum   'V12 Ge3 Br3'
_cell_volume   277.82
_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  0.06  0.12  0.44  1.0
  V  V1  3  0.0  0.0  0.32  1.0
  Ge  Ge2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.61  1.0

V V V V Ge Br
V V V V Ge Br 0 2 o o o 0 1 o o o 0 3 o o o 0 4 + o + 0 4 o + + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + + o 1 4 o + + 1 5 o o o 2 3 o o o 2 4 + + o 2 4 + o + 2 5 o o o 3 4 + + o 3 4 + o + 3 4 o + + 4 5 - o o 4 5 o - o 4 5 o o - 
V4GeBr crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one V(2), two equivalent V(1), two equivalent Ge(1), and two equivalent Br(1) atoms. The V(1)-V(2) bond length is 1.60 Å. Both V(1)-V(1) bond lengths are 0.92 Å. Both V(1)-Ge(1) bond lengths are 3.01 Å. There is one shorter (2.23 Å) and one longer (3.11 Å) V(1)-Br(1) bond length. In the second V site, V(2) is bonded in a 9-coordinate geometry to three equivalent V(1), three equivalent Ge(1), and three equivalent Br(1) atoms. All V(2)-Ge(1) bond lengths are 2.94 Å. All V(2)-Br(1) bond lengths are 2.97 Å. Ge(1) is bonded to three equivalent V(2), six equivalent V(1), and three equivalent Br(1) atoms to form distorted face-sharing GeV9Br3 cuboctahedra. All Ge(1)-Br(1) bond lengths are 3.01 Å. Br(1) is bonded in a 12-coordinate geometry to three equivalent V(2), six equivalent V(1), and three equivalent Ge(1) atoms.