data_ScTiV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiV2
_chemical_formula_sum   'Sc1 Ti1 V2'
_cell_volume   65.62
_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  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.5  1.0
  V  V2  1  0.63  0.0  0.58  1.0
  V  V3  1  0.63  0.0  0.42  1.0

data_ScTiV2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.77
_cell_length_b   8.99
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   107.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScTiV2
_chemical_formula_sum   'Sc1 Ti1 V2'
_cell_volume   65.62
_cell_formula_units_Z   1
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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.5  0.0  1.0
  V  V2  2  0.63  0.42  0.0  1.0

Sc Ti V V
ScTiV2 crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 8-coordinate geometry to six equivalent Sc(1), one V(1), and one V(2) atom. There are four shorter (2.77 Å) and two longer (3.27 Å) Sc(1)-Sc(1) bond lengths. The Sc(1)-V(1) bond length is 3.95 Å. The Sc(1)-V(2) bond length is 3.88 Å. Ti(1) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent V(2) atoms. There is one shorter (1.24 Å) and one longer (1.89 Å) Ti(1)-V(1) bond length. There is one shorter (1.24 Å) and one longer (1.89 Å) Ti(1)-V(2) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Ti(1), and one V(2) atom. The V(1)-V(2) bond length is 1.43 Å. In the second V site, V(2) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Ti(1), and one V(1) atom.