data_PuCoB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   4.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuCoB2
_chemical_formula_sum   'Pu1 Co1 B2'
_cell_volume   45.98
_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  Pu3  1  0.84  0.84  0.84  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.42  0.42  0.42  1.0
  B  B1  1  0.27  0.27  0.27  1.0

data_PuCoB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PuCoB2
_chemical_formula_sum   'Pu3 Co3 B6'
_cell_volume   137.93
_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  0.16  1.0
  Co  Co1  3  0.0  0.0  -0.0  1.0
  B  B2  3  0.0  0.0  0.58  1.0
  B  B3  3  0.0  0.0  0.73  1.0

Pu Co B B
Pu Co B B 0 1 + + + 2 3 o o o 
PuCoB2 crystallizes in the trigonal R3m space group. Pu(1) is bonded in a distorted single-bond geometry to one Co(1), three equivalent B(1), and three equivalent B(2) atoms. The Pu(1)-Co(1) bond length is 1.54 Å. All Pu(1)-B(1) bond lengths are 2.48 Å. All Pu(1)-B(2) bond lengths are 2.48 Å. Co(1) is bonded in a single-bond geometry to one Pu(1), three equivalent B(1), and four equivalent B(2) atoms. All Co(1)-B(1) bond lengths are 2.48 Å. There are three shorter (2.42 Å) and one longer (2.61 Å) Co(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to three equivalent Pu(1), three equivalent Co(1), and one B(2) atom. The B(1)-B(2) bond length is 1.54 Å. In the second B site, B(2) is bonded in a 8-coordinate geometry to three equivalent Pu(1), four equivalent Co(1), and one B(1) atom.