data_AlCuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   2.67
_cell_angle_alpha   91.3
_cell_angle_beta   91.3
_cell_angle_gamma   104.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuNi2
_chemical_formula_sum   'Al1 Cu1 Ni2'
_cell_volume   46.21
_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  0.59  0.0  0.0  1.0
  Ni  Ni2  1  0.25  0.33  0.33  1.0
  Ni  Ni3  1  0.25  0.67  0.33  1.0

data_AlCuNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.23
_cell_length_c   4.23
_cell_angle_alpha   104.4
_cell_angle_beta   91.3
_cell_angle_gamma   91.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuNi2
_chemical_formula_sum   'Al1 Cu1 Ni2'
_cell_volume   46.21
_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  0.0  0.59  0.0  1.0
  Ni  Ni2  1  0.33  0.25  0.33  1.0
  Ni  Ni3  1  0.33  0.25  0.67  1.0

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