data_Al3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   2.75
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni
_chemical_formula_sum   'Al6 Ni2'
_cell_volume   117.64
_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  0.37  0.06  0.86  1.0
  Al  Al1  1  0.37  0.06  0.37  1.0
  Al  Al2  1  0.98  0.69  0.86  1.0
  Al  Al3  1  0.4  0.69  0.12  1.0
  Al  Al4  1  0.4  0.69  0.61  1.0
  Al  Al5  1  0.78  0.06  0.12  1.0
  Ni  Ni6  1  0.98  0.69  0.37  1.0
  Ni  Ni7  1  0.78  0.06  0.61  1.0

data_Al3Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.75
_cell_length_b   4.76
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al3Ni
_chemical_formula_sum   'Al6 Ni2'
_cell_volume   117.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.19  0.48  0.38  1.0
  Al  Al1  2  0.19  0.48  0.87  1.0
  Al  Al2  2  0.19  0.9  0.13  1.0
  Ni  Ni3  2  0.19  0.9  0.62  1.0

Al Al Al Al Al Al Ni Ni