data_AlCuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.59
_cell_length_b   2.59
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuNi2
_chemical_formula_sum   'Al1 Cu1 Ni2'
_cell_volume   50.14
_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
  Cu  Cu1  1  0.3  0.75  0.31  1.0
  Ni  Ni2  1  0.3  0.75  0.72  1.0
  Ni  Ni3  1  0.3  0.75  0.9  1.0

data_AlCuNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   2.59
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuNi2
_chemical_formula_sum   'Al1 Cu1 Ni2'
_cell_volume   50.14
_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
  Cu  Cu1  1  0.3  0.75  0.31  1.0
  Ni  Ni2  1  0.3  0.75  0.72  1.0
  Ni  Ni3  1  0.3  0.75  0.9  1.0

Al Cu Ni Ni
Al Cu Ni Ni 0 3 - - - 0 3 o - - 0 1 o - o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 o o o 