data_Al2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   67.47
_cell_angle_beta   67.47
_cell_angle_gamma   67.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Ni3
_chemical_formula_sum   'Al4 Ni6'
_cell_volume   128.08
_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  0.0  0.93  1.0
  Al  Al1  1  0.0  0.0  0.27  1.0
  Al  Al2  1  0.0  0.0  0.13  1.0
  Al  Al3  1  0.0  0.0  0.47  1.0
  Ni  Ni4  1  0.75  0.15  0.17  1.0
  Ni  Ni5  1  0.76  0.58  0.17  1.0
  Ni  Ni6  1  0.49  0.27  0.17  1.0
  Ni  Ni7  1  0.51  0.73  0.23  1.0
  Ni  Ni8  1  0.24  0.42  0.23  1.0
  Ni  Ni9  1  0.25  0.85  0.23  1.0

data_Al2Ni3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   67.47
_cell_angle_beta   67.47
_cell_angle_gamma   67.47
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al2Ni3
_chemical_formula_sum   'Al4 Ni6'
_cell_volume   128.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.0  0.23  1.0
  Al  Al1  2  0.0  0.0  0.43  1.0
  Ni  Ni2  2  0.15  0.75  0.47  1.0
  Ni  Ni3  2  0.27  0.49  0.47  1.0
  Ni  Ni4  2  0.42  0.24  0.53  1.0

Al Al Al Al Ni Ni Ni Ni Ni Ni