data_PuMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuMg2
_chemical_formula_sum   'Pu2 Mg4'
_cell_volume   231.23
_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  Pu4  1  0.0  0.0  0.0  1.0
  Pu  Pu5  1  0.12  0.12  0.96  1.0
  Mg  Mg0  1  0.14  0.14  0.0  1.0
  Mg  Mg1  1  0.11  0.11  0.0  1.0
  Mg  Mg2  1  0.26  0.99  0.96  1.0
  Mg  Mg3  1  0.99  0.26  0.96  1.0

data_PuMg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PuMg2
_chemical_formula_sum   'Pu4 Mg8'
_cell_volume   462.47
_cell_formula_units_Z   4
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  0.0  1.0
  Pu  Pu1  2  0.12  0.0  0.96  1.0
  Mg  Mg2  4  0.12  0.14  0.96  1.0
  Mg  Mg3  2  0.11  0.0  0.0  1.0
  Mg  Mg4  2  0.14  0.0  0.0  1.0

Pu Pu Mg Mg Mg Mg