data_Al3Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni5
_chemical_formula_sum   'Al3 Ni5'
_cell_volume   98.28
_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  0.11  0.29  0.24  1.0
  Al  Al1  1  0.11  0.7  0.24  1.0
  Al  Al2  1  0.0  0.0  0.98  1.0
  Ni  Ni3  1  0.11  0.0  0.49  1.0
  Ni  Ni4  1  0.11  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.29  0.74  1.0
  Ni  Ni6  1  0.0  0.0  0.5  1.0
  Ni  Ni7  1  0.0  0.7  0.74  1.0

data_Al3Ni5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni5
_chemical_formula_sum   'Al3 Ni5'
_cell_volume   98.28
_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  0.02  1.0
  Al  Al1  1  0.89  0.29  0.76  1.0
  Al  Al2  1  0.89  0.71  0.76  1.0
  Ni  Ni3  1  -0.0  0.71  0.26  1.0
  Ni  Ni4  1  0.0  0.0  0.5  1.0
  Ni  Ni5  1  0.0  0.29  0.26  1.0
  Ni  Ni6  1  0.89  0.0  0.0  1.0
  Ni  Ni7  1  0.89  0.0  0.51  1.0

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