data_HoPuZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoPuZr2
_chemical_formula_sum   'Ho1 Pu1 Zr2'
_cell_volume   97.47
_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
  Ho  Ho0  1  0.0  0.0  0.0  1.0
  Pu  Pu1  1  0.65  0.65  0.65  1.0
  Zr  Zr2  1  0.48  0.48  0.48  1.0
  Zr  Zr3  1  0.83  0.83  0.83  1.0

data_HoPuZr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HoPuZr2
_chemical_formula_sum   'Ho3 Pu3 Zr6'
_cell_volume   292.41
_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
  Ho  Ho0  3  0.0  0.0  0.0  1.0
  Pu  Pu1  3  0.0  0.0  0.35  1.0
  Zr  Zr2  3  0.0  0.0  0.17  1.0
  Zr  Zr3  3  0.0  0.0  0.52  1.0

Ho Pu Zr Zr
Ho Pu Zr Zr 0 3 - - - 1 2 o o o 1 3 o o o 
PuHoZr2 crystallizes in the trigonal R3m space group. Pu(1) is bonded in a 5-coordinate geometry to three equivalent Ho(1), one Zr(1), and one Zr(2) atom. All Pu(1)-Ho(1) bond lengths are 2.99 Å. The Pu(1)-Zr(1) bond length is 2.20 Å. The Pu(1)-Zr(2) bond length is 2.20 Å. Ho(1) is bonded in a distorted single-bond geometry to three equivalent Pu(1) and one Zr(2) atom. The Ho(1)-Zr(2) bond length is 2.20 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Pu(1) atom. In the second Zr site, Zr(2) is bonded in a distorted linear geometry to one Pu(1) and one Ho(1) atom.