data_Al2V4Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85
_cell_length_b   2.68
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   104.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2V4Cu
_chemical_formula_sum   'Al4 V8 Cu2'
_cell_volume   196.75
_cell_formula_units_Z   2
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  0.45  0.01  0.27  1.0
  Al  Al1  1  0.05  0.67  0.08  1.0
  Al  Al2  1  0.13  0.01  0.57  1.0
  Al  Al3  1  0.37  0.67  0.79  1.0
  V  V6  1  0.09  0.01  0.74  1.0
  V  V7  1  0.41  0.67  0.61  1.0
  V  V8  1  0.94  0.01  0.5  1.0
  V  V9  1  0.55  0.67  0.86  1.0
  V  V10  1  0.08  0.01  0.06  1.0
  V  V11  1  0.42  0.67  0.3  1.0
  V  V12  1  0.88  0.01  0.15  1.0
  V  V13  1  0.62  0.67  0.21  1.0
  Cu  Cu4  1  0.63  0.67  0.14  1.0
  Cu  Cu5  1  0.86  0.01  0.21  1.0

data_Al2V4Cu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.68
_cell_length_b   7.85
_cell_length_c   9.65
_cell_angle_alpha   104.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al2V4Cu
_chemical_formula_sum   'Al4 V8 Cu2'
_cell_volume   196.75
_cell_formula_units_Z   2
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
  Al  Al0  2  0.17  0.38  0.89  1.0
  Al  Al1  2  0.17  0.7  0.59  1.0
  V  V2  2  0.17  0.13  0.47  1.0
  V  V3  2  0.17  0.19  0.82  1.0
  V  V4  2  0.17  0.33  0.38  1.0
  V  V5  2  0.17  0.34  0.06  1.0
  Cu  Cu6  2  0.17  0.11  0.53  1.0

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