data_V2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CuBr
_chemical_formula_sum   'V2 Cu1 Br1'
_cell_volume   57.13
_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  0.47  0.47  0.63  1.0
  V  V3  1  0.47  0.47  0.01  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.32  1.0

data_V2CuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   V2CuBr
_chemical_formula_sum   'V4 Cu2 Br2'
_cell_volume   114.25
_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  0.47  0.0  0.01  1.0
  V  V1  2  0.47  0.0  0.63  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.32  1.0

V V Cu Br
V2CuBr crystallizes in the monoclinic Cm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 13-coordinate geometry to one V(2), four equivalent V(1), four equivalent Cu(1), and four equivalent Br(1) atoms. The V(1)-V(2) bond length is 2.53 Å. All V(1)-V(1) bond lengths are 2.93 Å. There are a spread of V(1)-Cu(1) bond distances ranging from 3.11-3.29 Å. There are a spread of V(1)-Br(1) bond distances ranging from 2.82-3.02 Å. In the second V site, V(2) is bonded in a distorted square co-planar geometry to one V(1) and four equivalent Cu(1) atoms. There are a spread of V(2)-Cu(1) bond distances ranging from 1.93-2.22 Å. Cu(1) is bonded to four equivalent V(1), four equivalent V(2), and one Br(1) atom to form a mixture of distorted face and edge-sharing CuV8Br square pyramids. The Cu(1)-Br(1) bond length is 2.16 Å. Br(1) is bonded in a 1-coordinate geometry to four equivalent V(1) and one Cu(1) atom.