data_V2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Cu
_chemical_formula_sum   'V8 Cu4'
_cell_volume   180.44
_cell_formula_units_Z   4
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  V4  1  0.17  0.17  0.17  1.0
  V  V5  1  0.48  0.48  0.48  1.0
  V  V6  1  1.0  0.65  0.48  1.0
  V  V7  1  0.65  1.0  0.17  1.0
  V  V8  1  0.48  1.0  0.65  1.0
  V  V9  1  0.17  0.65  1.0  1.0
  V  V10  1  0.65  0.48  1.0  1.0
  V  V11  1  1.0  0.17  0.65  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.83  0.83  0.0  1.0
  Cu  Cu2  1  0.83  0.0  0.83  1.0
  Cu  Cu3  1  0.0  0.83  0.83  1.0

data_V2Cu
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   V2Cu
_chemical_formula_sum   'V24 Cu12'
_cell_volume   541.32
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  0.04  0.43  0.61  1.0
  V  V1  9  0.1  0.72  0.38  1.0
  V  V2  3  0.0  0.0  0.17  1.0
  V  V3  3  0.0  0.0  0.48  1.0
  Cu  Cu4  9  0.12  0.06  0.88  1.0
  Cu  Cu5  3  0.0  0.0  0.0  1.0

V V V V V V V V Cu Cu Cu Cu
V V V V V V V V Cu Cu Cu Cu 0 8 o o o 0 1 o o o 1 7 - o o 1 7 o o o 1 5 o o - 1 5 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o - o 1 4 o o o 1 6 o o - 1 6 o o o 2 3 o o o 2 9 o o o 2 9 o o + 2 10 o + o 2 7 o o o 2 7 o + o 2 5 + o - 2 5 + o o 2 11 + o o 3 9 o o o 3 4 o o o 3 4 o o - 3 6 o + - 3 6 o o - 4 11 o o o 4 11 + o o 4 5 o o o 4 7 - + o 4 7 o + o 4 9 o o + 4 10 o + o 5 11 o o o 5 6 o o o 5 6 - o o 6 10 o o o 6 10 o + o 6 7 o o o 6 11 + o o 6 9 o o + 7 10 o o o 8 9 - - o 8 10 - o - 8 11 o - - 9 11 + o - 9 10 o + - 10 11 + - o 
V2Cu crystallizes in the trigonal R3 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one V(2) and one Cu(1) atom. The V(1)-V(2) bond length is 2.95 Å. The V(1)-Cu(1) bond length is 1.71 Å. In the second V site, V(2) is bonded in a 7-coordinate geometry to one V(1) and six equivalent V(3) atoms. There are three shorter (2.87 Å) and three longer (3.12 Å) V(2)-V(3) bond lengths. In the third V site, V(3) is bonded in a single-bond geometry to two equivalent V(2) and one Cu(2) atom. The V(3)-Cu(2) bond length is 2.21 Å. In the fourth V site, V(4) is bonded in a single-bond geometry to one Cu(2) atom. The V(4)-Cu(2) bond length is 1.71 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one V(1) and three equivalent Cu(2) atoms. All Cu(1)-Cu(2) bond lengths are 1.40 Å. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one V(3), one V(4), one Cu(1), and two equivalent Cu(2) atoms. Both Cu(2)-Cu(2) bond lengths are 1.40 Å.