data_ZrAl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Ag
_chemical_formula_sum   'Zr1 Al2 Ag1'
_cell_volume   72.39
_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
  Zr  Zr3  1  0.0  0.0  0.73  1.0
  Al  Al1  1  0.0  0.0  0.01  1.0
  Al  Al2  1  0.18  0.0  0.58  1.0
  Ag  Ag0  1  0.18  0.0  0.56  1.0

data_ZrAl2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Ag
_chemical_formula_sum   'Zr1 Al2 Ag1'
_cell_volume   72.39
_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
  Zr  Zr0  1  0.0  0.0  0.73  1.0
  Al  Al1  1  0.0  0.0  0.01  1.0
  Al  Al2  1  0.18  0.0  0.58  1.0
  Ag  Ag3  1  0.18  0.0  0.56  1.0

Zr Al Al Ag
Zr Al Al Ag 0 3 o o o 0 2 o o o 0 1 o o + 2 3 o o o 