data_ScV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV2
_chemical_formula_sum   'Sc4 V8'
_cell_volume   231.77
_cell_formula_units_Z   4
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
  Sc  Sc1  1  0.0  0.07  0.07  1.0
  Sc  Sc2  1  0.07  0.0  0.07  1.0
  Sc  Sc3  1  0.07  0.07  0.0  1.0
  V  V4  1  0.74  0.81  0.4  1.0
  V  V5  1  0.74  0.4  0.33  1.0
  V  V6  1  0.33  0.74  0.4  1.0
  V  V7  1  0.33  0.33  0.33  1.0
  V  V8  1  0.81  0.81  0.81  1.0
  V  V9  1  0.81  0.4  0.74  1.0
  V  V10  1  0.4  0.74  0.81  1.0
  V  V11  1  0.4  0.33  0.74  1.0

data_ScV2
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   10.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ScV2
_chemical_formula_sum   'Sc12 V24'
_cell_volume   695.31
_cell_formula_units_Z   12
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+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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
  Sc  Sc0  9  0.02  0.05  0.05  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  V  V2  9  0.08  0.51  0.32  1.0
  V  V3  9  0.17  0.76  0.16  1.0
  V  V4  3  0.0  0.0  0.33  1.0
  V  V5  3  0.0  0.0  0.81  1.0

Sc Sc Sc Sc V V V V V V V V
Sc Sc Sc Sc V V V V V V V V 0 3 o o o 0 2 o o o 0 1 o o o 0 8 - - - 1 2 o o o 1 3 o o o 1 4 - - o 1 5 - o o 1 7 o o o 1 8 - - - 1 9 - o - 2 3 o o o 2 4 - - o 2 6 o - o 2 7 o o o 2 8 - - - 2 10 o - - 3 7 o o o 3 8 - - - 3 9 - o - 3 10 o - - 3 11 o o - 4 6 o o o 4 5 o o o 4 8 o o o 5 7 o o o 5 9 o o o 6 7 o o o 6 10 o o o 7 11 o o o 8 10 o o o 8 9 o o o 9 11 o o o 10 11 o o o 
ScV2 crystallizes in the trigonal R3 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to three equivalent Sc(2) and one V(4) atom. All Sc(1)-Sc(2) bond lengths are 0.62 Å. The Sc(1)-V(4) bond length is 2.00 Å. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Sc(2), one V(2), one V(3), and two equivalent V(1) atoms. Both Sc(2)-Sc(2) bond lengths are 0.62 Å. The Sc(2)-V(2) bond length is 3.03 Å. The Sc(2)-V(3) bond length is 3.03 Å. There is one shorter (3.03 Å) and one longer (3.09 Å) Sc(2)-V(1) bond length. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to two equivalent Sc(2), one V(4), and two equivalent V(2) atoms. The V(1)-V(4) bond length is 2.56 Å. Both V(1)-V(2) bond lengths are 2.56 Å. In the second V site, V(2) is bonded in a 4-coordinate geometry to one Sc(2), two equivalent V(1), and two equivalent V(3) atoms. There is one shorter (2.56 Å) and one longer (3.65 Å) V(2)-V(3) bond length. In the third V site, V(3) is bonded in a 9-coordinate geometry to three equivalent Sc(2) and six equivalent V(2) atoms. In the fourth V site, V(4) is bonded in a distorted single-bond geometry to one Sc(1) and three equivalent V(1) atoms.