data_ScAl4V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl4V
_chemical_formula_sum   'Sc1 Al4 V1'
_cell_volume   98.55
_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  Sc4  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.75  0.75  0.58  1.0
  Al  Al1  1  0.75  0.58  0.75  1.0
  Al  Al2  1  0.58  0.75  0.75  1.0
  Al  Al3  1  0.58  0.58  0.58  1.0
  V  V5  1  0.83  0.83  0.83  1.0

data_ScAl4V
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScAl4V
_chemical_formula_sum   'Sc3 Al12 V3'
_cell_volume   295.64
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  3  0.0  0.0  0.0  1.0
  Al  Al1  9  0.11  0.06  0.31  1.0
  Al  Al2  3  0.0  0.0  0.42  1.0
  V  V3  3  0.0  0.0  0.17  1.0

Sc Al Al Al Al V
Sc Al Al Al Al V 0 5 - - - 0 1 - - o 0 2 - o - 0 3 o - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
ScVAl4 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a distorted trigonal pyramidal geometry to one V(1) and three equivalent Al(1) atoms. The Sc(1)-V(1) bond length is 2.12 Å. All Sc(1)-Al(1) bond lengths are 2.50 Å. V(1) is bonded in a distorted single-bond geometry to one Sc(1), three equivalent Al(1), and three equivalent Al(2) atoms. All V(1)-Al(1) bond lengths are 1.83 Å. All V(1)-Al(2) bond lengths are 3.16 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Sc(1), one V(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.55 Å. Both Al(1)-Al(1) bond lengths are 0.89 Å. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent V(1) and three equivalent Al(1) atoms.