data_AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.5
_cell_length_b   4.79
_cell_length_c   6.3
_cell_angle_alpha   78.02
_cell_angle_beta   82.39
_cell_angle_gamma   79.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2
_chemical_formula_sum   'Al2 Ni4'
_cell_volume   72.41
_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  0.75  0.31  0.11  1.0
  Al  Al1  1  0.42  0.59  0.02  1.0
  Ni  Ni2  1  0.25  0.77  0.07  1.0
  Ni  Ni3  1  0.09  0.95  0.11  1.0
  Ni  Ni4  1  0.09  0.95  0.02  1.0
  Ni  Ni5  1  0.92  0.13  0.07  1.0

data_AlNi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.5
_cell_length_b   4.79
_cell_length_c   6.3
_cell_angle_alpha   78.02
_cell_angle_beta   82.39
_cell_angle_gamma   79.98
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlNi2
_chemical_formula_sum   'Al2 Ni4'
_cell_volume   72.41
_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  0.33  0.14  0.96  1.0
  Ni  Ni1  2  0.0  0.5  0.04  1.0
  Ni  Ni2  2  0.17  0.32  0.0  1.0

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