data_Al3Cu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   4.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   153.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Cu2Ni
_chemical_formula_sum   'Al3 Cu2 Ni1'
_cell_volume   77.16
_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  0.48  0.66  0.06  1.0
  Al  Al1  1  0.48  0.34  0.06  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.48  0.86  0.0  1.0
  Cu  Cu4  1  0.48  0.14  0.0  1.0
  Ni  Ni5  1  0.48  0.0  0.06  1.0

data_Al3Cu2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.12
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   103.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Cu2Ni
_chemical_formula_sum   'Al3 Cu2 Ni1'
_cell_volume   77.16
_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  0.0  0.0  1.0
  Al  Al1  1  0.34  0.94  0.85  1.0
  Al  Al2  1  0.66  0.94  0.18  1.0
  Cu  Cu3  1  0.14  -0.0  0.66  1.0
  Cu  Cu4  1  0.86  -0.0  0.38  1.0
  Ni  Ni5  1  0.0  0.94  0.52  1.0

Al Al Al Cu Cu Ni