data_Al2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   4.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   156.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Ni
_chemical_formula_sum   'Al4 Ni2'
_cell_volume   83.11
_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  0.41  0.16  0.35  1.0
  Al  Al1  1  0.41  0.2  0.35  1.0
  Al  Al2  1  0.41  0.8  0.12  1.0
  Al  Al3  1  0.41  0.84  0.12  1.0
  Ni  Ni4  1  0.41  0.81  0.35  1.0
  Ni  Ni5  1  0.41  0.19  0.12  1.0

data_Al2Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.81
_cell_length_b   4.46
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   102.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al2Ni
_chemical_formula_sum   'Al4 Ni2'
_cell_volume   83.11
_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  0.16  0.38  0.66  1.0
  Al  Al1  2  0.2  0.38  0.7  1.0
  Ni  Ni2  2  0.19  0.62  0.69  1.0

Al Al Al Al Ni Ni