data_AlVCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVCu2
_chemical_formula_sum   'Al2 V2 Cu4'
_cell_volume   112.46
_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  0.08  0.2  0.56  1.0
  Al  Al1  1  0.0  0.4  0.93  1.0
  V  V6  1  0.0  0.0  0.15  1.0
  V  V7  1  0.0  0.0  0.34  1.0
  Cu  Cu2  1  0.08  0.2  0.14  1.0
  Cu  Cu3  1  0.0  0.4  0.35  1.0
  Cu  Cu4  1  0.08  0.2  0.12  1.0
  Cu  Cu5  1  0.0  0.4  0.37  1.0

data_AlVCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVCu2
_chemical_formula_sum   'Al2 V2 Cu4'
_cell_volume   112.46
_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  0.0  0.4  0.93  1.0
  Al  Al1  1  0.08  0.2  0.56  1.0
  V  V2  1  0.0  0.0  0.15  1.0
  V  V3  1  0.0  0.0  0.34  1.0
  Cu  Cu4  1  0.0  0.4  0.35  1.0
  Cu  Cu5  1  0.0  0.4  0.37  1.0
  Cu  Cu6  1  0.08  0.2  0.12  1.0
  Cu  Cu7  1  0.08  0.2  0.14  1.0

Al Al V V Cu Cu Cu Cu
Al Al V V Cu Cu Cu Cu 0 7 o o o 0 5 o o o 0 3 o o o 1 6 o o + 1 4 o o + 2 6 o o o 2 4 o o o 2 3 o o o 3 6 o o o 3 4 o o o 3 7 o o o 3 5 o o o 4 6 o o o 5 7 o o o 