data_AlVCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVCu4
_chemical_formula_sum   'Al1 V1 Cu4'
_cell_volume   78.64
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V5  1  0.1  0.1  0.1  1.0
  Cu  Cu1  1  0.55  0.25  0.25  1.0
  Cu  Cu2  1  0.25  0.25  0.55  1.0
  Cu  Cu3  1  0.25  0.55  0.25  1.0
  Cu  Cu4  1  0.55  0.55  0.55  1.0

data_AlVCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlVCu4
_chemical_formula_sum   'Al3 V3 Cu12'
_cell_volume   235.92
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  V  V1  3  0.0  0.0  0.9  1.0
  Cu  Cu2  9  0.1  0.2  0.65  1.0
  Cu  Cu3  3  0.0  0.0  0.45  1.0

Al V Cu Cu Cu Cu
Al V Cu Cu Cu Cu 0 1 o o o 0 5 o - - 0 5 - o - 0 5 - - o 1 5 o o - 1 5 o - o 1 5 - o o 2 4 o o o 2 3 o o o 2 5 o o o 2 5 o o - 2 5 o - o 3 4 o o o 3 5 o o o 3 5 o - o 3 5 - o o 4 5 o o o 4 5 o o - 4 5 - o o 
VCu4Al crystallizes in the trigonal R3m space group. V(1) is bonded in a single-bond geometry to three equivalent Cu(1), three equivalent Cu(2), and one Al(1) atom. All V(1)-Cu(1) bond lengths are 2.18 Å. All V(1)-Cu(2) bond lengths are 3.10 Å. The V(1)-Al(1) bond length is 1.19 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a 15-coordinate geometry to three equivalent V(1), nine equivalent Cu(1), and three equivalent Al(1) atoms. There are three shorter (2.49 Å) and six longer (2.93 Å) Cu(2)-Cu(1) bond lengths. All Cu(2)-Al(1) bond lengths are 3.10 Å. In the second Cu site, Cu(1) is bonded in a 4-coordinate geometry to one V(1), two equivalent Cu(1), three equivalent Cu(2), and one Al(1) atom. Both Cu(1)-Cu(1) bond lengths are 1.44 Å. The Cu(1)-Al(1) bond length is 1.96 Å. Al(1) is bonded to one V(1), three equivalent Cu(1), and three equivalent Cu(2) atoms to form distorted corner-sharing AlVCu6 trigonal pyramids.