data_AlV2Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV2Cu3
_chemical_formula_sum   'Al2 V4 Cu6'
_cell_volume   152.42
_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  0.01  0.24  1.0
  Al  Al1  1  0.61  0.5  0.25  1.0
  V  V8  1  0.0  0.0  0.0  1.0
  V  V9  1  0.61  0.0  0.0  1.0
  V  V10  1  0.7  0.26  0.0  1.0
  V  V11  1  0.3  0.26  0.0  1.0
  Cu  Cu2  1  0.69  0.76  0.29  1.0
  Cu  Cu3  1  0.0  0.5  0.29  1.0
  Cu  Cu4  1  0.31  0.76  0.29  1.0
  Cu  Cu5  1  0.91  0.75  0.19  1.0
  Cu  Cu6  1  0.3  0.75  0.19  1.0
  Cu  Cu7  1  0.61  0.02  0.19  1.0

data_AlV2Cu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV2Cu3
_chemical_formula_sum   'Al2 V4 Cu6'
_cell_volume   152.42
_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  0.01  0.24  1.0
  Al  Al1  1  0.61  0.5  0.25  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.3  0.26  -0.0  1.0
  V  V4  1  0.61  0.0  -0.0  1.0
  V  V5  1  0.7  0.26  -0.0  1.0
  Cu  Cu6  1  0.0  0.5  0.29  1.0
  Cu  Cu7  1  0.3  0.75  0.19  1.0
  Cu  Cu8  1  0.31  0.76  0.29  1.0
  Cu  Cu9  1  0.61  0.02  0.19  1.0
  Cu  Cu10  1  0.69  0.76  0.29  1.0
  Cu  Cu11  1  0.91  0.75  0.19  1.0

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