data_Sm2PuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   7.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2PuO4
_chemical_formula_sum   'Sm4 Pu2 O8'
_cell_volume   248.69
_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
  Sm  Sm10  1  0.74  0.74  0.24  1.0
  Sm  Sm11  1  0.74  0.24  0.74  1.0
  Sm  Sm12  1  0.24  0.74  0.74  1.0
  Sm  Sm13  1  0.24  0.24  0.24  1.0
  Pu  Pu8  1  0.0  0.0  0.0  1.0
  Pu  Pu9  1  0.5  0.5  0.5  1.0
  O  O0  1  0.89  0.89  0.89  1.0
  O  O1  1  0.89  0.09  0.09  1.0
  O  O2  1  0.09  0.89  0.09  1.0
  O  O3  1  0.39  0.39  0.59  1.0
  O  O4  1  0.09  0.09  0.89  1.0
  O  O5  1  0.39  0.59  0.39  1.0
  O  O6  1  0.59  0.59  0.59  1.0
  O  O7  1  0.59  0.39  0.39  1.0

data_Sm2PuO4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   17.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sm2PuO4
_chemical_formula_sum   'Sm12 Pu6 O24'
_cell_volume   746.07
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Sm  Sm0  9  0.0  0.5  0.76  1.0
  Sm  Sm1  3  0.0  0.0  0.76  1.0
  Pu  Pu2  3  0.0  0.0  0.0  1.0
  Pu  Pu3  3  0.0  0.0  0.5  1.0
  O  O4  9  0.07  0.13  0.55  1.0
  O  O5  9  0.13  0.07  0.98  1.0
  O  O6  3  0.0  0.0  0.11  1.0
  O  O7  3  0.0  0.0  0.41  1.0

Sm Sm Sm Sm Pu Pu O O O O O O O O
Sm Sm Sm Sm Pu Pu O O O O O O O O 0 12 o o o 0 5 o o o 0 6 o o - 0 3 + o o 0 3 o + o 1 12 o o o 1 5 o o o 1 6 o - o 1 3 + o o 1 3 o o + 2 6 - o o 2 12 o o o 2 5 o o o 2 3 o + o 2 3 o o + 3 4 o o o 3 4 o o + 3 4 + o o 3 4 o + o 3 10 o o - 3 10 o o o 3 11 o - o 3 11 o o o 3 8 o - o 3 8 o o o 3 7 - o o 3 7 o o o 3 6 - - o 3 6 - o - 3 6 o - - 3 13 - o o 3 13 o o o 3 12 - o o 3 12 o - o 3 12 o o - 3 5 - o o 3 5 o - o 3 5 o o - 3 5 o o o 3 9 o o - 3 9 o o o 4 7 - o o 4 8 o - o 4 10 o o - 4 6 - - - 5 9 o o o 5 11 o o o 5 13 o o o 5 12 o o o 