data_PuNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   4.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuNi3
_chemical_formula_sum   'Pu2 Ni6'
_cell_volume   105.91
_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  Pu6  1  0.0  0.08  0.08  1.0
  Pu  Pu7  1  0.67  0.54  0.23  1.0
  Ni  Ni0  1  0.0  0.44  0.23  1.0
  Ni  Ni1  1  0.42  0.9  0.23  1.0
  Ni  Ni2  1  0.58  0.9  0.23  1.0
  Ni  Ni3  1  0.67  0.18  0.08  1.0
  Ni  Ni4  1  0.25  0.72  0.08  1.0
  Ni  Ni5  1  0.09  0.72  0.08  1.0

data_PuNi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.3
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PuNi3
_chemical_formula_sum   'Pu2 Ni6'
_cell_volume   105.91
_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  0.08  0.33  0.23  1.0
  Ni  Ni1  2  0.08  0.09  0.59  1.0
  Ni  Ni2  2  0.08  0.25  0.59  1.0
  Ni  Ni3  2  0.08  0.67  0.13  1.0

Pu Pu Ni Ni Ni Ni Ni Ni