data_AlSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   8.03
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi2Ni
_chemical_formula_sum   'Al4 Si8 Ni4'
_cell_volume   256.78
_cell_formula_units_Z   4
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  0.18  0.96  1.0
  Al  Al1  1  0.81  0.85  0.54  1.0
  Al  Al2  1  0.13  0.86  0.96  1.0
  Al  Al3  1  0.5  0.17  0.54  1.0
  Si  Si8  1  0.78  0.69  0.97  1.0
  Si  Si9  1  0.84  0.34  0.55  1.0
  Si  Si10  1  0.09  0.33  0.97  1.0
  Si  Si11  1  0.53  0.7  0.55  1.0
  Si  Si12  1  0.38  0.12  0.32  1.0
  Si  Si13  1  0.24  0.91  0.73  1.0
  Si  Si14  1  0.69  0.92  0.32  1.0
  Si  Si15  1  0.93  0.11  0.73  1.0
  Ni  Ni4  1  0.58  0.84  0.8  1.0
  Ni  Ni5  1  0.04  0.19  0.38  1.0
  Ni  Ni6  1  0.89  0.2  0.8  1.0
  Ni  Ni7  1  0.73  0.82  0.38  1.0

data_AlSi2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.83
_cell_length_b   6.62
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi2Ni
_chemical_formula_sum   'Al4 Si8 Ni4'
_cell_volume   256.78
_cell_formula_units_Z   4
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  0.54  0.5  0.17  1.0
  Al  Al1  1  0.54  0.81  0.85  1.0
  Al  Al2  1  0.96  0.13  0.86  1.0
  Al  Al3  1  0.96  0.81  0.18  1.0
  Si  Si4  1  0.32  0.38  0.12  1.0
  Si  Si5  1  0.32  0.69  0.92  1.0
  Si  Si6  1  0.55  0.53  0.7  1.0
  Si  Si7  1  0.55  0.84  0.34  1.0
  Si  Si8  1  0.73  0.24  0.91  1.0
  Si  Si9  1  0.73  0.93  0.11  1.0
  Si  Si10  1  0.97  0.09  0.33  1.0
  Si  Si11  1  0.97  0.78  0.69  1.0
  Ni  Ni12  1  0.38  0.04  0.19  1.0
  Ni  Ni13  1  0.38  0.73  0.82  1.0
  Ni  Ni14  1  0.8  0.58  0.84  1.0
  Ni  Ni15  1  0.8  0.89  0.2  1.0

Al Al Al Al Si Si Si Si Si Si Si Si Ni Ni Ni Ni
Al Al Al Al Si Si Si Si Si Si Si Si Ni Ni Ni Ni 0 14 o o o 0 6 + o o 1 15 o o o 1 4 o o o 1 12 o o o 2 9 o o o 3 8 o o o 4 12 o o o 4 15 o o + 5 13 + o o 5 14 o o o 6 14 - o o 6 13 o o + 7 15 o o o 7 12 o o o 8 13 o o o 10 15 o o o 11 14 o o o 11 13 + o o 13 14 - o o 