data_Al5Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   7.64
_cell_angle_alpha   114.09
_cell_angle_beta   114.09
_cell_angle_gamma   48.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Ni3
_chemical_formula_sum   'Al5 Ni3'
_cell_volume   111.49
_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  0.98  0.0  0.85  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.15  0.0  0.98  1.0
  Al  Al3  1  0.27  0.0  0.27  1.0
  Al  Al4  1  0.85  0.0  0.56  1.0
  Ni  Ni5  1  0.71  0.0  0.13  1.0
  Ni  Ni6  1  0.29  0.0  0.42  1.0
  Ni  Ni7  1  0.42  0.0  0.71  1.0

data_Al5Ni3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   4.68
_cell_length_c   7.15
_cell_angle_alpha   77.4
_cell_angle_beta   74.5
_cell_angle_gamma   65.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Ni3
_chemical_formula_sum   'Al5 Ni3'
_cell_volume   111.49
_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
  Al  Al1  1  0.0  0.0  0.27  1.0
  Al  Al2  1  0.0  0.13  0.85  1.0
  Al  Al3  1  0.0  0.17  0.98  1.0
  Al  Al4  1  0.0  0.29  0.56  1.0
  Ni  Ni5  1  0.0  0.58  0.13  1.0
  Ni  Ni6  1  0.0  0.71  0.71  1.0
  Ni  Ni7  1  0.0  0.87  0.42  1.0

Al Al Al Al Al Ni Ni Ni