data_Al3Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   8.23
_cell_angle_alpha   115.24
_cell_angle_beta   115.24
_cell_angle_gamma   35.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni5
_chemical_formula_sum   'Al3 Ni5'
_cell_volume   98.57
_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  0.68  0.0  0.84  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.84  0.0  0.52  1.0
  Ni  Ni3  1  0.44  0.0  0.92  1.0
  Ni  Ni4  1  0.08  0.0  0.44  1.0
  Ni  Ni5  1  0.6  0.0  0.6  1.0
  Ni  Ni6  1  0.16  0.0  0.68  1.0
  Ni  Ni7  1  0.92  0.0  0.76  1.0

data_Al3Ni5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.83
_cell_length_c   7.56
_cell_angle_alpha   79.98
_cell_angle_beta   78.9
_cell_angle_gamma   72.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni5
_chemical_formula_sum   'Al3 Ni5'
_cell_volume   98.57
_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  0.32  0.52  1.0
  Al  Al2  1  0.0  0.84  0.84  1.0
  Ni  Ni3  1  0.0  -0.0  0.6  1.0
  Ni  Ni4  1  0.0  0.16  0.76  1.0
  Ni  Ni5  1  0.0  0.48  0.68  1.0
  Ni  Ni6  1  0.0  0.52  0.92  1.0
  Ni  Ni7  1  0.0  0.64  0.44  1.0

Al Al Al Ni Ni Ni Ni Ni
Al Al Al Ni Ni Ni Ni Ni 0 3 o o o 0 7 o o o 0 1 + o + 0 5 o o o 1 7 - o - 2 5 o o o 2 4 + o o 2 6 + o o 2 7 o o o 3 6 o o o 4 6 o o o 5 7 o o o 6 7 - o o 