data_AlCu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   132.53
_cell_angle_beta   130.88
_cell_angle_gamma   70.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2Ni
_chemical_formula_sum   'Al1 Cu2 Ni1'
_cell_volume   48.24
_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  0.43  1.0
  Cu  Cu1  1  0.0  0.85  0.6  1.0
  Cu  Cu2  1  0.0  0.0  0.84  1.0
  Ni  Ni3  1  0.0  0.85  0.02  1.0

data_AlCu2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.7
_cell_length_c   4.45
_cell_angle_alpha   114.56
_cell_angle_beta   113.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2Ni
_chemical_formula_sum   'Al1 Cu2 Ni1'
_cell_volume   48.24
_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  0.57  0.57  0.57  1.0
  Cu  Cu1  1  0.16  0.16  0.16  1.0
  Cu  Cu2  1  0.4  0.25  0.25  1.0
  Ni  Ni3  1  0.98  0.83  0.83  1.0

Al Cu Cu Ni