data_ScV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   152.71
_cell_angle_beta   64.28
_cell_angle_gamma   123.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV3
_chemical_formula_sum   'Sc1 V3'
_cell_volume   62.18
_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
  Sc  Sc0  1  0.0  0.0  0.15  1.0
  V  V1  1  0.29  0.33  0.96  1.0
  V  V2  1  0.0  0.63  0.2  1.0
  V  V3  1  0.0  0.3  0.56  1.0

data_ScV3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   5.21
_cell_length_c   5.46
_cell_angle_alpha   118.48
_cell_angle_beta   103.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV3
_chemical_formula_sum   'Sc1 V3'
_cell_volume   62.18
_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
  Sc  Sc0  1  -0.0  0.85  0.85  1.0
  V  V1  1  0.04  0.37  0.08  1.0
  V  V2  1  0.3  0.73  0.73  1.0
  V  V3  1  0.63  0.43  0.43  1.0

Sc V V V
Sc V V V 0 3 o o o 0 1 o o - 0 2 o - o 1 2 o - o 1 2 o o + 1 1 o + + 2 3 o + o 2 3 o o - 
ScV3 crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 3-coordinate geometry to one V(2), two equivalent V(1), and two equivalent V(3) atoms. The Sc(1)-V(2) bond length is 2.26 Å. There is one shorter (2.39 Å) and one longer (3.28 Å) Sc(1)-V(1) bond length. There is one shorter (1.10 Å) and one longer (1.77 Å) Sc(1)-V(3) bond length. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent V(1), and two equivalent V(2) atoms. Both V(1)-V(1) bond lengths are 2.58 Å. There is one shorter (2.02 Å) and one longer (2.29 Å) V(1)-V(2) bond length. In the second V site, V(2) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent V(1), and two equivalent V(3) atoms. There is one shorter (2.03 Å) and one longer (2.09 Å) V(2)-V(3) bond length. In the third V site, V(3) is bonded in a 2-coordinate geometry to two equivalent Sc(1) and two equivalent V(2) atoms.