data_AlCu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2Ni
_chemical_formula_sum   'Al1 Cu2 Ni1'
_cell_volume   47.99
_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  0.08  1.0
  Cu  Cu1  1  0.47  0.47  0.02  1.0
  Cu  Cu2  1  0.0  0.0  0.4  1.0
  Ni  Ni3  1  0.47  0.47  0.8  1.0

data_AlCu2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCu2Ni
_chemical_formula_sum   'Al2 Cu4 Ni2'
_cell_volume   95.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.08  1.0
  Cu  Cu1  2  0.0  0.0  0.4  1.0
  Cu  Cu2  2  0.47  0.0  0.02  1.0
  Ni  Ni3  2  0.47  0.0  0.8  1.0

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