data_Al2CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuNi
_chemical_formula_sum   'Al4 Cu2 Ni2'
_cell_volume   111.01
_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  0.0  0.37  0.45  1.0
  Al  Al1  1  0.05  0.19  0.65  1.0
  Al  Al2  1  0.05  0.19  0.14  1.0
  Al  Al3  1  0.0  0.37  0.94  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.0  0.0  0.79  1.0
  Ni  Ni6  1  0.0  0.37  0.9  1.0
  Ni  Ni7  1  0.05  0.19  0.69  1.0

data_Al2CuNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuNi
_chemical_formula_sum   'Al4 Cu2 Ni2'
_cell_volume   111.01
_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  -0.0  0.37  0.45  1.0
  Al  Al1  1  -0.0  0.37  0.94  1.0
  Al  Al2  1  0.05  0.19  0.14  1.0
  Al  Al3  1  0.05  0.19  0.65  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.0  0.0  0.79  1.0
  Ni  Ni6  1  -0.0  0.37  0.9  1.0
  Ni  Ni7  1  0.05  0.19  0.69  1.0

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