data_PuAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuAg
_chemical_formula_sum   'Pu2 Ag2'
_cell_volume   105.22
_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
  Pu  Pu2  1  0.29  0.32  0.44  1.0
  Pu  Pu3  1  0.0  0.65  0.33  1.0
  Ag  Ag0  1  0.29  0.32  0.33  1.0
  Ag  Ag1  1  0.0  0.65  0.44  1.0

data_PuAg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PuAg
_chemical_formula_sum   'Pu2 Ag2'
_cell_volume   105.22
_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
  Pu  Pu0  2  0.15  0.84  0.06  1.0
  Ag  Ag1  2  0.15  0.84  0.94  1.0

Pu Pu Ag Ag
Pu Pu Ag Ag 0 2 o o o 1 3 o o o 