data_PuCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuCr3
_chemical_formula_sum   'Pu2 Cr6'
_cell_volume   105.65
_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  0.59  0.51  0.04  1.0
  Pu  Pu7  1  0.59  0.49  0.11  1.0
  Cr  Cr0  1  0.28  0.82  0.11  1.0
  Cr  Cr1  1  0.89  0.82  0.11  1.0
  Cr  Cr2  1  0.59  0.21  0.11  1.0
  Cr  Cr3  1  0.89  0.18  0.04  1.0
  Cr  Cr4  1  0.28  0.18  0.04  1.0
  Cr  Cr5  1  0.59  0.79  0.04  1.0

data_PuCr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.15
_cell_length_b   5.17
_cell_length_c   5.56
_cell_angle_alpha   117.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PuCr3
_chemical_formula_sum   'Pu2 Cr6'
_cell_volume   105.65
_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  0.04  0.51  0.01  1.0
  Cr  Cr1  2  0.04  0.18  0.37  1.0
  Cr  Cr2  2  0.04  0.18  0.99  1.0
  Cr  Cr3  2  0.04  0.79  0.29  1.0

Pu Pu Cr Cr Cr Cr Cr Cr
Pu Pu Cr Cr Cr Cr Cr Cr 0 1 o o o 0 3 o o o 0 4 o o o 0 6 o o o 0 7 o o o 1 3 o o o 1 4 o o o 1 6 o o o 1 7 o o o 2 6 o + o 2 3 - o o 2 7 o o o 2 4 o + o 3 7 o o o 3 6 + + o 3 5 o + o 4 6 o o o 4 5 o o o 5 7 o - o 5 6 + o o 