data_Al3Cu3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   6.86
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Cu3Si
_chemical_formula_sum   'Al6 Cu6 Si2'
_cell_volume   214.12
_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  0.95  1.0
  Al  Al1  1  0.0  0.46  0.95  1.0
  Al  Al2  1  0.93  0.83  0.14  1.0
  Al  Al3  1  0.93  0.03  0.14  1.0
  Al  Al4  1  0.0  0.0  0.29  1.0
  Al  Al5  1  0.93  0.43  0.81  1.0
  Cu  Cu6  1  0.0  0.13  0.22  1.0
  Cu  Cu7  1  0.0  0.73  0.22  1.0
  Cu  Cu8  1  0.93  0.56  0.88  1.0
  Cu  Cu9  1  0.93  0.3  0.88  1.0
  Cu  Cu10  1  0.0  0.0  0.83  1.0
  Cu  Cu11  1  0.93  0.43  0.26  1.0
  Si  Si12  1  0.0  0.43  0.53  1.0
  Si  Si13  1  0.93  0.0  0.56  1.0

data_Al3Cu3Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   6.86
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Cu3Si
_chemical_formula_sum   'Al6 Cu6 Si2'
_cell_volume   214.12
_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  0.46  0.95  1.0
  Al  Al1  1  -0.0  0.4  0.95  1.0
  Al  Al2  1  0.0  0.0  0.29  1.0
  Al  Al3  1  0.93  0.03  0.14  1.0
  Al  Al4  1  0.93  0.43  0.81  1.0
  Al  Al5  1  0.93  0.83  0.14  1.0
  Si  Si6  1  -0.0  0.43  0.53  1.0
  Cu  Cu7  1  -0.0  0.73  0.22  1.0
  Cu  Cu8  1  -0.0  0.13  0.22  1.0
  Cu  Cu9  1  0.0  0.0  0.83  1.0
  Si  Si10  1  0.93  0.0  0.56  1.0
  Cu  Cu11  1  0.93  0.3  0.88  1.0
  Cu  Cu12  1  0.93  0.43  0.26  1.0
  Cu  Cu13  1  0.93  0.56  0.88  1.0

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