data_VNi4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VNi4Br
_chemical_formula_sum   'V1 Ni4 Br1'
_cell_volume   77.9
_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  V5  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.24  0.54  0.24  1.0
  Ni  Ni2  1  0.54  0.24  0.24  1.0
  Ni  Ni3  1  0.54  0.54  0.54  1.0
  Ni  Ni4  1  0.24  0.24  0.54  1.0
  Br  Br0  1  0.08  0.08  0.08  1.0

data_VNi4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   VNi4Br
_chemical_formula_sum   'V3 Ni12 Br3'
_cell_volume   233.69
_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
  Ni  Ni1  9  0.1  0.19  0.66  1.0
  Ni  Ni2  3  0.0  0.0  0.46  1.0
  Br  Br3  3  0.0  0.0  0.92  1.0

V Ni Ni Ni Ni Br
V Ni Ni Ni Ni Br 0 5 o o o 0 3 o - - 0 3 - o - 0 3 - - o 1 4 o o o 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 2 4 o o o 2 3 o o o 2 3 o o - 2 3 o - o 3 4 o o o 3 4 o + o 3 4 + o o 3 5 o o + 3 5 o + o 3 5 + o o 
VNi4Br crystallizes in the trigonal R3m space group. V(1) is bonded in a single-bond geometry to three equivalent Ni(1), three equivalent Ni(2), and one Br(1) atom. All V(1)-Ni(1) bond lengths are 1.96 Å. All V(1)-Ni(2) bond lengths are 3.17 Å. The V(1)-Br(1) bond length is 0.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one V(1), two equivalent Ni(1), three equivalent Ni(2), and one Br(1) atom. Both Ni(1)-Ni(1) bond lengths are 1.40 Å. There is one shorter (2.42 Å) and two longer (2.96 Å) Ni(1)-Ni(2) bond lengths. The Ni(1)-Br(1) bond length is 2.16 Å. In the second Ni site, Ni(2) is bonded in a 15-coordinate geometry to three equivalent V(1), nine equivalent Ni(1), and three equivalent Br(1) atoms. All Ni(2)-Br(1) bond lengths are 3.09 Å. Br(1) is bonded in a single-bond geometry to one V(1), three equivalent Ni(1), and three equivalent Ni(2) atoms.