data_Al3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   5.5
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   109.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni
_chemical_formula_sum   'Al6 Ni2'
_cell_volume   117.73
_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  0.81  0.44  0.37  1.0
  Al  Al1  1  0.6  0.06  0.12  1.0
  Al  Al2  1  0.81  0.69  0.37  1.0
  Al  Al3  1  0.6  0.81  0.12  1.0
  Al  Al4  1  0.99  0.44  0.12  1.0
  Al  Al5  1  0.19  0.06  0.37  1.0
  Ni  Ni6  1  0.99  0.69  0.12  1.0
  Ni  Ni7  1  0.19  0.81  0.37  1.0

data_Al3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni
_chemical_formula_sum   'Al6 Ni2'
_cell_volume   117.73
_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  0.01  0.88  0.56  1.0
  Al  Al1  1  0.19  0.63  0.31  1.0
  Al  Al2  1  0.19  0.63  0.56  1.0
  Al  Al3  1  0.4  0.88  0.19  1.0
  Al  Al4  1  0.4  0.88  0.94  1.0
  Al  Al5  1  0.81  0.63  0.94  1.0
  Ni  Ni6  1  0.01  0.88  0.31  1.0
  Ni  Ni7  1  0.81  0.63  0.19  1.0

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