data_Al5Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   5.4
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Ni3
_chemical_formula_sum   'Al5 Ni3'
_cell_volume   111.34
_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  0.2  0.35  0.0  1.0
  Al  Al1  1  0.2  0.05  0.0  1.0
  Al  Al2  1  0.2  0.0  0.34  1.0
  Al  Al3  1  0.0  0.7  0.78  1.0
  Al  Al4  1  0.0  0.0  0.78  1.0
  Ni  Ni5  1  0.2  0.7  0.34  1.0
  Ni  Ni6  1  0.0  0.35  0.12  1.0
  Ni  Ni7  1  0.0  0.05  0.12  1.0

data_Al5Ni3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.68
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Ni3
_chemical_formula_sum   'Al5 Ni3'
_cell_volume   111.34
_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  0.22  0.0  1.0
  Al  Al1  1  0.0  0.22  0.3  1.0
  Al  Al2  1  0.8  0.0  0.65  1.0
  Al  Al3  1  0.8  0.0  0.95  1.0
  Al  Al4  1  0.8  0.66  0.0  1.0
  Ni  Ni5  1  0.0  0.88  0.65  1.0
  Ni  Ni6  1  0.0  0.88  0.95  1.0
  Ni  Ni7  1  0.8  0.66  0.3  1.0

Al Al Al Al Al Ni Ni Ni