data_PuAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   134.03
_cell_angle_beta   134.03
_cell_angle_gamma   67.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuAg3
_chemical_formula_sum   'Pu1 Ag3'
_cell_volume   77.53
_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
  Pu  Pu3  1  0.0  0.0  0.45  1.0
  Ag  Ag0  1  0.09  0.0  0.23  1.0
  Ag  Ag1  1  0.0  0.09  0.23  1.0
  Ag  Ag2  1  0.0  0.0  0.0  1.0

data_PuAg3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   123.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PuAg3
_chemical_formula_sum   'Pu2 Ag6'
_cell_volume   155.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.45  1.0
  Ag  Ag1  4  0.46  0.46  0.14  1.0
  Ag  Ag2  2  0.0  0.0  0.0  1.0

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