data_V3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   13.22
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Mo
_chemical_formula_sum   'V18 Mo6'
_cell_volume   341.94
_cell_formula_units_Z   6
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  V6  1  0.74  0.38  0.59  1.0
  V  V7  1  0.74  0.84  0.59  1.0
  V  V8  1  0.74  0.0  0.37  1.0
  V  V9  1  0.74  0.61  0.82  1.0
  V  V10  1  0.73  0.99  0.6  1.0
  V  V11  1  0.73  0.23  0.6  1.0
  V  V12  1  0.49  0.61  0.56  1.0
  V  V13  1  0.49  0.92  0.04  1.0
  V  V14  1  0.49  0.3  0.04  1.0
  V  V15  1  0.24  0.38  0.59  1.0
  V  V16  1  0.24  0.84  0.59  1.0
  V  V17  1  0.24  0.0  0.37  1.0
  V  V18  1  0.25  0.61  0.82  1.0
  V  V19  1  0.25  0.99  0.6  1.0
  V  V20  1  0.25  0.23  0.6  1.0
  V  V21  1  0.0  0.0  0.63  1.0
  V  V22  1  0.0  0.31  0.15  1.0
  V  V23  1  0.0  0.91  0.15  1.0
  Mo  Mo0  1  0.49  0.0  0.82  1.0
  Mo  Mo1  1  0.49  0.47  0.23  1.0
  Mo  Mo2  1  0.49  0.75  0.23  1.0
  Mo  Mo3  1  0.0  0.61  0.37  1.0
  Mo  Mo4  1  0.0  0.08  0.96  1.0
  Mo  Mo5  1  0.0  0.14  0.96  1.0

data_V3Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.19
_cell_length_b   4.98
_cell_length_c   13.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   V3Mo
_chemical_formula_sum   'V18 Mo6'
_cell_volume   341.94
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.18  0.24  0.39  1.0
  V  V1  2  0.4  0.24  0.01  1.0
  V  V2  2  0.4  0.24  0.77  1.0
  V  V3  2  0.41  0.25  0.16  1.0
  V  V4  2  0.41  0.25  0.62  1.0
  V  V5  2  0.63  0.25  0.0  1.0
  V  V6  1  0.37  0.5  0.0  1.0
  V  V7  1  0.44  0.0  0.39  1.0
  V  V8  1  0.85  0.5  0.09  1.0
  V  V9  1  0.85  0.5  0.69  1.0
  V  V10  1  0.96  0.0  0.08  1.0
  V  V11  1  0.96  0.0  0.7  1.0
  Mo  Mo12  1  0.04  0.5  0.86  1.0
  Mo  Mo13  1  0.04  0.5  0.92  1.0
  Mo  Mo14  1  0.18  0.0  0.0  1.0
  Mo  Mo15  1  0.63  0.5  0.39  1.0
  Mo  Mo16  1  0.77  0.0  0.25  1.0
  Mo  Mo17  1  0.77  0.0  0.53  1.0

V V V V V V V V V V V V V V V V V V Mo Mo Mo Mo Mo Mo
V3Mo crystallizes in the triclinic P1 space group. There are eighteen inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one V(4), one V(6), and one Mo(2) atom. The V(1)-V(4) bond length is 3.25 Å. The V(1)-V(6) bond length is 2.03 Å. The V(1)-Mo(2) bond length is 2.54 Å. In the second V site, V(2) is bonded in a 2-coordinate geometry to one V(4), one V(5), and one Mo(3) atom. The V(2)-V(4) bond length is 3.25 Å. The V(2)-V(5) bond length is 2.03 Å. The V(2)-Mo(3) bond length is 2.54 Å. In the third V site, V(3) is bonded in a distorted single-bond geometry to one V(18) and one V(5) atom. The V(3)-V(18) bond length is 2.10 Å. The V(3)-V(5) bond length is 1.22 Å. In the fourth V site, V(4) is bonded in a 9-coordinate geometry to one V(1), one V(2), one V(7), two equivalent V(13), one Mo(2), one Mo(3), and two equivalent Mo(4) atoms. The V(4)-V(7) bond length is 1.82 Å. There is one shorter (2.43 Å) and one longer (2.55 Å) V(4)-V(13) bond length. The V(4)-Mo(2) bond length is 3.05 Å. The V(4)-Mo(3) bond length is 3.05 Å. There is one shorter (2.70 Å) and one longer (3.12 Å) V(4)-Mo(4) bond length. In the fifth V site, V(5) is bonded in a 3-coordinate geometry to one V(16), one V(2), one V(3), and one Mo(1) atom. The V(5)-V(16) bond length is 1.34 Å. The V(5)-Mo(1) bond length is 1.67 Å. In the sixth V site, V(6) is bonded in a 2-coordinate geometry to one V(1) and one Mo(6) atom. The V(6)-Mo(6) bond length is 2.58 Å. In the seventh V site, V(7) is bonded in a 6-coordinate geometry to one V(13), one V(4), one Mo(2), one Mo(3), and two equivalent Mo(4) atoms. The V(7)-V(13) bond length is 1.82 Å. The V(7)-Mo(2) bond length is 2.56 Å. The V(7)-Mo(3) bond length is 2.56 Å. There is one shorter (2.65 Å) and one longer (2.72 Å) V(7)-Mo(4) bond length. In the eighth V site, V(8) is bonded in a distorted single-bond geometry to one Mo(1) and one Mo(3) atom. The V(8)-Mo(1) bond length is 1.56 Å. The V(8)-Mo(3) bond length is 2.43 Å. In the ninth V site, V(9) is bonded in a distorted single-bond geometry to one Mo(2) atom. The V(9)-Mo(2) bond length is 2.43 Å. In the tenth V site, V(10) is bonded in a 2-coordinate geometry to one V(13), one V(15), and one Mo(2) atom. The V(10)-V(13) bond length is 3.25 Å. The V(10)-V(15) bond length is 2.03 Å. The V(10)-Mo(2) bond length is 2.54 Å. In the eleventh V site, V(11) is bonded in a 2-coordinate geometry to one V(13), one V(14), and one Mo(3) atom. The V(11)-V(13) bond length is 3.25 Å. The V(11)-V(14) bond length is 2.03 Å. The V(11)-Mo(3) bond length is 2.54 Å. In the twelfth V site, V(12) is bonded in a distorted single-bond geometry to one V(14) and one V(18) atom. The V(12)-V(14) bond length is 1.22 Å. The V(12)-V(18) bond length is 2.05 Å. In the thirteenth V site, V(13) is bonded in a 9-coordinate geometry to one V(10), one V(11), one V(7), two equivalent V(4), one Mo(2), one Mo(3), and two equivalent Mo(4) atoms. The V(13)-Mo(2) bond length is 3.05 Å. The V(13)-Mo(3) bond length is 3.05 Å. There is one shorter (2.67 Å) and one longer (3.09 Å) V(13)-Mo(4) bond length. In the fourteenth V site, V(14) is bonded in a 3-coordinate geometry to one V(11), one V(12), one V(16), and one Mo(1) atom. The V(14)-V(16) bond length is 1.26 Å. The V(14)-Mo(1) bond length is 1.67 Å. In the fifteenth V site, V(15) is bonded in a 2-coordinate geometry to one V(10) and one Mo(6) atom. The V(15)-Mo(6) bond length is 2.54 Å. In the sixteenth V site, V(16) is bonded in a distorted T-shaped geometry to one V(14), one V(5), and one Mo(5) atom. The V(16)-Mo(5) bond length is 2.03 Å. In the seventeenth V site, V(17) is bonded in a distorted single-bond geometry to one Mo(6) atom. The V(17)-Mo(6) bond length is 2.43 Å. In the eighteenth V site, V(18) is bonded in a 3-coordinate geometry to one V(12), one V(3), and one Mo(5) atom. The V(18)-Mo(5) bond length is 2.43 Å. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a trigonal non-coplanar geometry to one V(14), one V(5), and one V(8) atom. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one V(1), one V(10), one V(13), one V(4), one V(7), and one V(9) atom. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one V(11), one V(13), one V(2), one V(4), one V(7), and one V(8) atom. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to two equivalent V(13), two equivalent V(4), and two equivalent V(7) atoms. In the fifth Mo site, Mo(5) is bonded in a 2-coordinate geometry to one V(16), one V(18), and one Mo(6) atom. The Mo(5)-Mo(6) bond length is 0.85 Å. In the sixth Mo site, Mo(6) is bonded in a 4-coordinate geometry to one V(15), one V(17), one V(6), and one Mo(5) atom.