data_VCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCuBr2
_chemical_formula_sum   'V1 Cu1 Br2'
_cell_volume   92.13
_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  V3  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.82  1.0
  Br  Br0  1  0.8  0.0  0.97  1.0
  Br  Br1  1  0.8  0.0  0.67  1.0

data_VCuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.8
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCuBr2
_chemical_formula_sum   'V1 Cu1 Br2'
_cell_volume   92.13
_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  V0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.82  1.0
  Br  Br2  1  0.0  0.8  0.67  1.0
  Br  Br3  1  0.0  0.8  0.97  1.0

V Cu Br Br
V Cu Br Br 0 2 - o - 0 1 o o - 1 3 - o o 1 2 - o o 
VCuBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one VCuBr2 cluster. V(1) is bonded in a distorted single-bond geometry to one Cu(1) and one Br(1) atom. The V(1)-Cu(1) bond length is 1.38 Å. The V(1)-Br(1) bond length is 0.80 Å. Cu(1) is bonded in a 3-coordinate geometry to one V(1), one Br(1), and one Br(2) atom. The Cu(1)-Br(1) bond length is 1.36 Å. The Cu(1)-Br(2) bond length is 1.36 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to one V(1) and one Cu(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Cu(1) atom.