data_Al2NiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   3.11
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   92.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiAg
_chemical_formula_sum   'Al2 Ni1 Ag1'
_cell_volume   56.28
_cell_formula_units_Z   1
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  Al1  1  0.24  0.55  0.88  1.0
  Al  Al2  1  0.4  0.55  0.34  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.86  0.0  0.11  1.0

data_Al2NiAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.11
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   92.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiAg
_chemical_formula_sum   'Al2 Ni1 Ag1'
_cell_volume   56.28
_cell_formula_units_Z   1
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  0.24  0.55  0.88  1.0
  Al  Al1  1  0.4  0.55  0.34  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.86  0.0  0.11  1.0

Al Al Ni Ag
Al Al Ni Ag 0 2 o o + 0 2 o + + 0 1 o o + 1 2 o o o 1 2 o + o 1 2 + + o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 1 + o o 1 1 o + o 2 3 - o o 