data_Al3Cu3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Cu3Ni
_chemical_formula_sum   'Al6 Cu6 Ni2'
_cell_volume   182.39
_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  0.63  0.37  0.33  1.0
  Al  Al1  1  0.76  0.23  0.33  1.0
  Al  Al2  1  0.95  0.37  0.33  1.0
  Al  Al3  1  0.82  0.6  0.11  1.0
  Al  Al4  1  0.69  0.74  0.11  1.0
  Al  Al5  1  0.5  0.59  0.11  1.0
  Cu  Cu6  1  0.94  0.82  0.33  1.0
  Cu  Cu7  1  0.53  0.37  0.33  1.0
  Cu  Cu8  1  0.53  0.74  0.33  1.0
  Cu  Cu9  1  0.51  0.14  0.11  1.0
  Cu  Cu10  1  0.91  0.6  0.11  1.0
  Cu  Cu11  1  0.91  0.22  0.11  1.0
  Ni  Ni12  1  0.44  0.99  0.33  1.0
  Ni  Ni13  1  0.0  0.98  0.11  1.0

data_Al3Cu3Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.44
_cell_length_b   6.89
_cell_length_c   6.89
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al3Cu3Ni
_chemical_formula_sum   'Al6 Cu6 Ni2'
_cell_volume   182.39
_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  0.11  0.41  0.88  1.0
  Al  Al1  2  0.11  0.54  0.75  1.0
  Al  Al2  2  0.11  0.72  0.89  1.0
  Cu  Cu3  2  0.11  0.31  0.88  1.0
  Cu  Cu4  2  0.11  0.31  0.26  1.0
  Cu  Cu5  2  0.11  0.72  0.34  1.0
  Ni  Ni6  2  0.11  0.22  0.51  1.0

Al Al Al Al Al Al Cu Cu Cu Cu Cu Cu Ni Ni