data_VNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VNiBr2
_chemical_formula_sum   'V1 Ni1 Br2'
_cell_volume   64.2
_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  V3  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.16  1.0
  Br  Br0  1  0.59  0.59  0.54  1.0
  Br  Br1  1  0.59  0.59  0.78  1.0

data_VNiBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VNiBr2
_chemical_formula_sum   'V2 Ni2 Br4'
_cell_volume   128.4
_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
  V  V0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.0  0.0  0.16  1.0
  Br  Br2  2  0.09  0.5  0.54  1.0
  Br  Br3  2  0.09  0.5  0.78  1.0

V Ni Br Br
VNiBr2 crystallizes in the monoclinic Cm space group. V(1) is bonded in a 1-coordinate geometry to one Ni(1) and four equivalent Br(2) atoms. The V(1)-Ni(1) bond length is 1.01 Å. There are a spread of V(1)-Br(2) bond distances ranging from 2.30-3.02 Å. Ni(1) is bonded in a single-bond geometry to one V(1) and one Br(1) atom. The Ni(1)-Br(1) bond length is 3.03 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one Br(2) atom. The Br(1)-Br(2) bond length is 1.50 Å. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to four equivalent V(1) and one Br(1) atom.