data_AlVCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVCu
_chemical_formula_sum   'Al6 V6 Cu6'
_cell_volume   255.46
_cell_formula_units_Z   6
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  0.85  0.99  0.0  1.0
  Al  Al1  1  0.62  0.53  0.0  1.0
  Al  Al2  1  0.3  0.0  0.0  1.0
  Al  Al3  1  0.85  0.99  0.6  1.0
  Al  Al4  1  0.62  0.53  0.6  1.0
  Al  Al5  1  0.3  0.0  0.6  1.0
  V  V12  1  0.0  0.0  0.3  1.0
  V  V13  1  0.0  0.0  0.89  1.0
  V  V14  1  0.77  0.18  0.29  1.0
  V  V15  1  0.77  0.18  0.31  1.0
  V  V16  1  0.0  0.35  0.9  1.0
  V  V17  1  0.0  0.35  0.88  1.0
  Cu  Cu6  1  0.73  0.22  0.3  1.0
  Cu  Cu7  1  0.25  0.45  0.3  1.0
  Cu  Cu8  1  0.02  0.38  0.3  1.0
  Cu  Cu9  1  0.5  0.31  0.89  1.0
  Cu  Cu10  1  0.02  0.08  0.89  1.0
  Cu  Cu11  1  0.79  0.14  0.89  1.0

data_AlVCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.19
_cell_length_b   7.54
_cell_length_c   7.54
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVCu
_chemical_formula_sum   'Al6 V6 Cu6'
_cell_volume   255.46
_cell_formula_units_Z   6
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  0.3  0.0  1.0
  Al  Al1  1  0.0  0.62  0.53  1.0
  Al  Al2  1  0.0  0.85  0.99  1.0
  Al  Al3  1  0.6  0.3  0.0  1.0
  Al  Al4  1  0.6  0.62  0.53  1.0
  Al  Al5  1  0.6  0.85  0.99  1.0
  V  V6  1  0.29  0.77  0.18  1.0
  V  V7  1  0.3  0.0  0.0  1.0
  V  V8  1  0.31  0.77  0.18  1.0
  V  V9  1  0.88  0.0  0.35  1.0
  V  V10  1  0.89  0.0  0.0  1.0
  V  V11  1  0.9  0.0  0.35  1.0
  Cu  Cu12  1  0.3  0.02  0.38  1.0
  Cu  Cu13  1  0.3  0.25  0.45  1.0
  Cu  Cu14  1  0.3  0.73  0.22  1.0
  Cu  Cu15  1  0.89  0.02  0.08  1.0
  Cu  Cu16  1  0.89  0.5  0.31  1.0
  Cu  Cu17  1  0.89  0.79  0.14  1.0

Al Al Al Al Al Al V V V V V V Cu Cu Cu Cu Cu Cu
Al Al Al Al Al Al V V V V V V Cu Cu Cu Cu Cu Cu 0 16 + + - 0 7 + + - 0 3 o o - 0 6 + + o 0 17 o + - 1 15 o o - 1 4 o o - 2 16 o o - 2 7 o o - 2 15 o o - 2 5 o o - 3 9 o + o 3 17 o + o 3 6 + + o 3 16 + + o 3 7 + + o 4 15 o o o 5 15 o o o 6 16 o o - 6 7 o o - 7 16 o o o 8 9 o o o 8 12 o o o 8 14 + o o 9 12 o o o 9 14 + o o 10 11 o o o 10 17 - o o 11 17 - o o 12 14 + o o 13 14 o o o 