data_Pu3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   128.64
_cell_angle_beta   128.64
_cell_angle_gamma   75.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu3B
_chemical_formula_sum   'Pu3 B1'
_cell_volume   65.51
_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  Pu1  1  0.0  0.08  0.9  1.0
  Pu  Pu2  1  0.08  0.0  0.9  1.0
  Pu  Pu3  1  0.0  0.0  0.79  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Pu3B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   127.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pu3B
_chemical_formula_sum   'Pu6 B2'
_cell_volume   131.03
_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  4  0.46  0.46  0.82  1.0
  Pu  Pu1  2  0.0  0.0  0.79  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Pu Pu Pu B