data_PuCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   132.72
_cell_angle_beta   104.46
_cell_angle_gamma   94.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuCu2
_chemical_formula_sum   'Pu2 Cu4'
_cell_volume   106.87
_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  Pu0  1  0.0  0.66  0.06  1.0
  Pu  Pu1  1  0.18  0.66  0.64  1.0
  Cu  Cu2  1  0.0  0.39  0.21  1.0
  Cu  Cu3  1  0.18  0.94  0.49  1.0
  Cu  Cu4  1  0.0  0.94  0.21  1.0
  Cu  Cu5  1  0.18  0.39  0.49  1.0

data_PuCu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.35
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   75.54
_cell_angle_beta   66.36
_cell_angle_gamma   66.36
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PuCu2
_chemical_formula_sum   'Pu2 Cu4'
_cell_volume   106.87
_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  0.5  0.41  0.79  1.0
  Cu  Cu1  2  0.22  0.59  0.64  1.0
  Cu  Cu2  2  0.22  0.41  0.92  1.0

Pu Pu Cu Cu Cu Cu