data_V4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4(CuO4)3
_chemical_formula_sum   'V4 Cu3 O12'
_cell_volume   193.33
_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  0.82  0.82  0.82  1.0
  V  V1  1  0.18  0.82  0.82  1.0
  V  V2  1  0.82  0.18  0.82  1.0
  V  V3  1  0.82  0.82  0.18  1.0
  Cu  Cu4  1  0.0  0.0  0.64  1.0
  Cu  Cu5  1  0.0  0.64  0.0  1.0
  Cu  Cu6  1  0.64  0.0  0.0  1.0
  O  O7  1  0.59  0.29  0.64  1.0
  O  O8  1  0.29  0.64  0.41  1.0
  O  O9  1  0.0  0.24  0.36  1.0
  O  O10  1  0.36  0.0  0.05  1.0
  O  O11  1  0.64  0.41  0.29  1.0
  O  O12  1  0.36  0.0  0.24  1.0
  O  O13  1  0.0  0.05  0.36  1.0
  O  O14  1  0.64  0.59  0.29  1.0
  O  O15  1  0.29  0.64  0.59  1.0
  O  O16  1  0.41  0.29  0.64  1.0
  O  O17  1  0.24  0.36  0.0  1.0
  O  O18  1  0.05  0.36  0.0  1.0

data_V4(CuO4)3
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.3
_cell_length_b   10.3
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   V4(CuO4)3
_chemical_formula_sum   'V12 Cu9 O36'
_cell_volume   579.98
_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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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  0.21  0.43  0.61  1.0
  V  V1  3  0.0  0.0  0.82  1.0
  Cu  Cu2  9  0.1  0.55  0.55  1.0
  O  O3  9  0.04  0.2  0.2  1.0
  O  O4  9  0.09  0.86  0.51  1.0
  O  O5  9  0.17  0.7  0.11  1.0
  O  O6  9  0.2  0.45  0.8  1.0

V V V V Cu Cu Cu O O O O O O O O O O O O
V V V V Cu Cu Cu O O O O O O O O O O O O 0 2 o + o 0 6 o + + 0 5 + o + 0 4 + + o 0 1 + o o 0 3 o o + 1 10 o + + 1 4 o + o 1 5 o o + 1 6 o + + 2 18 + o + 2 4 + o o 2 5 + o + 2 6 o o + 3 13 + + o 3 4 + + o 3 5 + o o 3 6 o + o 4 14 - - o 4 13 o o o 4 18 o o + 4 17 o o + 5 7 - o - 5 18 o o o 5 12 o + o 5 10 o + o 6 15 o - - 6 10 o o o 6 13 + o o 6 9 + o o 7 16 o o o 8 15 o o o 9 13 o o o 10 12 o o o 11 14 o o o 17 18 o o o 
V4(CuO4)3 crystallizes in the trigonal R3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to three equivalent Cu(1) atoms. All V(1)-Cu(1) bond lengths are 2.16 Å. In the second V site, V(2) is bonded in a 1-coordinate geometry to two equivalent Cu(1), one O(1), and one O(4) atom. Both V(2)-Cu(1) bond lengths are 2.16 Å. The V(2)-O(1) bond length is 1.97 Å. The V(2)-O(4) bond length is 1.27 Å. Cu(1) is bonded in a 7-coordinate geometry to one V(1), two equivalent V(2), one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-O(1) bond length is 2.38 Å. The Cu(1)-O(2) bond length is 2.60 Å. The Cu(1)-O(3) bond length is 2.12 Å. The Cu(1)-O(4) bond length is 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(2), one Cu(1), and one O(2) atom. The O(1)-O(2) bond length is 1.17 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one O(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Cu(1) and one O(4) atom. The O(3)-O(4) bond length is 1.17 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one V(2), one Cu(1), and one O(3) atom.