data_Sc2V3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   5.46
_cell_length_c   8.34
_cell_angle_alpha   60.26
_cell_angle_beta   40.12
_cell_angle_gamma   79.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2V3
_chemical_formula_sum   'Sc4 V6'
_cell_volume   175.39
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.02  0.59  0.3  1.0
  Sc  Sc1  1  0.49  0.11  0.3  1.0
  Sc  Sc2  1  0.39  0.54  0.65  1.0
  Sc  Sc3  1  0.87  0.02  0.65  1.0
  V  V4  1  0.46  0.4  1.0  1.0
  V  V5  1  0.05  0.3  1.0  1.0
  V  V6  1  0.84  0.73  0.34  1.0
  V  V7  1  0.42  0.83  0.34  1.0
  V  V8  1  0.75  0.85  0.16  1.0
  V  V9  1  0.38  0.43  0.51  1.0

data_Sc2V3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.38
_cell_length_b   5.46
_cell_length_c   7.36
_cell_angle_alpha   79.62
_cell_angle_beta   68.55
_cell_angle_gamma   60.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2V3
_chemical_formula_sum   'Sc4 V6'
_cell_volume   175.39
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.41  0.9  0.68  1.0
  Sc  Sc1  1  0.46  0.19  0.96  1.0
  Sc  Sc2  1  0.89  0.41  0.2  1.0
  Sc  Sc3  1  0.98  0.67  0.48  1.0
  V  V4  1  0.15  0.01  0.08  1.0
  V  V5  1  0.17  0.17  0.23  1.0
  V  V6  1  0.27  0.07  0.82  1.0
  V  V7  1  0.57  0.93  0.12  1.0
  V  V8  1  0.6  0.4  0.54  1.0
  V  V9  1  0.7  0.3  0.96  1.0

Sc Sc Sc Sc V V V V V V
Sc Sc Sc Sc V V V V V V 0 6 - o o 0 3 - o o 0 4 o o - 0 4 - o o 1 7 o - o 1 3 - o o 1 4 o o - 2 5 o o o 2 9 o o o 2 4 o o o 3 4 o - o 3 4 o o o 3 4 + o - 3 8 o - + 3 7 o - + 3 7 + - o 3 6 o o o 4 5 o o o 4 7 o - + 4 6 o o o 6 8 o o o 7 9 o o o 7 8 o o o 
Sc2V3 crystallizes in the triclinic P1 space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Sc(4), one V(3), and two equivalent V(1) atoms. The Sc(1)-Sc(4) bond length is 2.61 Å. The Sc(1)-V(3) bond length is 1.25 Å. There is one shorter (2.65 Å) and one longer (3.26 Å) Sc(1)-V(1) bond length. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one V(1), one V(4), and one V(5) atom. The Sc(2)-V(1) bond length is 2.42 Å. The Sc(2)-V(4) bond length is 1.51 Å. The Sc(2)-V(5) bond length is 2.07 Å. In the third Sc site, Sc(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), one V(3), one V(5), and one V(6) atom. The Sc(3)-V(1) bond length is 3.05 Å. The Sc(3)-V(2) bond length is 1.65 Å. The Sc(3)-V(3) bond length is 2.05 Å. The Sc(3)-V(5) bond length is 2.19 Å. The Sc(3)-V(6) bond length is 1.66 Å. In the fourth Sc site, Sc(4) is bonded in a 5-coordinate geometry to one Sc(1), one V(4), one V(5), and three equivalent V(1) atoms. The Sc(4)-V(4) bond length is 3.07 Å. The Sc(4)-V(5) bond length is 3.24 Å. There are a spread of Sc(4)-V(1) bond distances ranging from 2.95-3.49 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 10-coordinate geometry to one Sc(2), one Sc(3), two equivalent Sc(1), three equivalent Sc(4), one V(2), one V(3), and one V(4) atom. The V(1)-V(2) bond length is 3.21 Å. The V(1)-V(3) bond length is 3.10 Å. The V(1)-V(4) bond length is 2.88 Å. In the second V site, V(2) is bonded in a distorted single-bond geometry to one Sc(3) and one V(1) atom. In the third V site, V(3) is bonded in a 1-coordinate geometry to one Sc(1), one Sc(3), one V(1), and one V(5) atom. The V(3)-V(5) bond length is 1.87 Å. In the fourth V site, V(4) is bonded in a distorted single-bond geometry to one Sc(2), one Sc(4), one V(1), and one V(5) atom. The V(4)-V(5) bond length is 1.58 Å. In the fifth V site, V(5) is bonded in a 4-coordinate geometry to one Sc(2), one Sc(3), one Sc(4), one V(3), and one V(4) atom. In the sixth V site, V(6) is bonded in a 1-coordinate geometry to one Sc(3) atom.