data_AlCuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   2.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuNi
_chemical_formula_sum   'Al3 Cu3 Ni3'
_cell_volume   109.59
_cell_formula_units_Z   3
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  0.98  0.33  1.0
  Al  Al1  1  0.45  0.99  0.33  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.09  0.0  0.33  1.0
  Cu  Cu4  1  0.96  0.81  0.33  1.0
  Cu  Cu5  1  0.4  0.16  0.33  1.0
  Ni  Ni6  1  0.39  0.0  0.0  1.0
  Ni  Ni7  1  0.8  0.8  0.0  1.0
  Ni  Ni8  1  0.25  0.17  0.0  1.0

data_AlCuNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuNi
_chemical_formula_sum   'Al3 Cu3 Ni3'
_cell_volume   109.59
_cell_formula_units_Z   3
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  0.33  0.0  0.98  1.0
  Al  Al2  1  0.33  0.45  0.99  1.0
  Cu  Cu3  1  0.33  0.09  0.0  1.0
  Cu  Cu4  1  0.33  0.4  0.16  1.0
  Cu  Cu5  1  0.33  0.96  0.81  1.0
  Ni  Ni6  1  -0.0  0.39  0.0  1.0
  Ni  Ni7  1  -0.0  0.8  0.8  1.0
  Ni  Ni8  1  -0.0  0.25  0.17  1.0

Al Al Al Cu Cu Cu Ni Ni Ni
Al Al Al Cu Cu Cu Ni Ni Ni 0 3 o + o 0 2 o + o 0 4 - o o 0 7 - o o 1 6 o + o 1 5 o + o 2 3 o o o 2 7 - - o 2 8 o o o 3 4 - - o 3 8 o o o 4 7 o o o 5 8 o o o 5 6 o o o 