data_Al2Cu4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   14.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Cu4Ni
_chemical_formula_sum   'Al2 Cu4 Ni1'
_cell_volume   89.61
_cell_formula_units_Z   1
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  0.57  0.87  1.0
  Al  Al1  1  0.36  0.78  0.16  1.0
  Cu  Cu2  1  0.0  0.57  0.07  1.0
  Cu  Cu3  1  0.36  0.78  0.97  1.0
  Cu  Cu4  1  0.0  0.57  0.19  1.0
  Cu  Cu5  1  0.36  0.78  0.85  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0

data_Al2Cu4Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   14.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Cu4Ni
_chemical_formula_sum   'Al2 Cu4 Ni1'
_cell_volume   89.61
_cell_formula_units_Z   1
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  0.57  0.87  1.0
  Al  Al1  1  0.36  0.78  0.16  1.0
  Cu  Cu2  1  -0.0  0.57  0.07  1.0
  Cu  Cu3  1  -0.0  0.57  0.19  1.0
  Cu  Cu4  1  0.36  0.78  0.85  1.0
  Cu  Cu5  1  0.36  0.78  0.97  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0

Al Al Cu Cu Cu Cu Ni
Al Al Cu Cu Cu Cu Ni 0 5 o o o 0 3 o o o 1 4 o o o 1 2 o o o 2 6 o + o 2 6 o o o 2 3 o o - 2 4 o o o 3 6 o + + 3 6 + + + 3 5 o o o 