data_Pu2MgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu2MgAs
_chemical_formula_sum   'Pu2 Mg1 As1'
_cell_volume   95.9
_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  Pu2  1  0.82  0.82  0.82  1.0
  Pu  Pu3  1  0.45  0.45  0.45  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.63  0.63  0.63  1.0

data_Pu2MgAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pu2MgAs
_chemical_formula_sum   'Pu6 Mg3 As3'
_cell_volume   287.71
_cell_formula_units_Z   3
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
  Pu  Pu0  3  0.0  0.0  0.18  1.0
  Pu  Pu1  3  0.0  0.0  0.55  1.0
  Mg  Mg2  3  0.0  0.0  0.0  1.0
  As  As3  3  0.0  0.0  0.37  1.0

Pu Pu Mg As
MgPu2As crystallizes in the trigonal R3m space group. Mg(1) is bonded to one Pu(1) and three equivalent As(1) atoms to form distorted corner-sharing MgPuAs3 trigonal pyramids. The Mg(1)-Pu(1) bond length is 2.31 Å. All Mg(1)-As(1) bond lengths are 3.00 Å. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a distorted single-bond geometry to one Mg(1) and one As(1) atom. The Pu(1)-As(1) bond length is 2.31 Å. In the second Pu site, Pu(2) is bonded in a single-bond geometry to one As(1) atom. The Pu(2)-As(1) bond length is 2.31 Å. As(1) is bonded in a 2-coordinate geometry to three equivalent Mg(1), one Pu(1), and one Pu(2) atom.