data_DyZr2U
_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   DyZr2U
_chemical_formula_sum   'Dy1 Zr2 U1'
_cell_volume   97.99
_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
  Dy  Dy0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.49  0.49  0.49  1.0
  Zr  Zr3  1  0.83  0.83  0.83  1.0
  U  U1  1  0.66  0.66  0.66  1.0

data_DyZr2U
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   DyZr2U
_chemical_formula_sum   'Dy3 Zr6 U3'
_cell_volume   293.98
_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
  Dy  Dy0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.17  1.0
  Zr  Zr2  3  0.0  0.0  0.51  1.0
  U  U3  3  0.0  0.0  0.34  1.0

Dy Zr Zr U
UDyZr2 crystallizes in the trigonal R3m space group. U(1) is bonded to three equivalent Dy(1), one Zr(1), and one Zr(2) atom to form distorted corner-sharing UDy3Zr2 trigonal bipyramids. All U(1)-Dy(1) bond lengths are 2.99 Å. The U(1)-Zr(1) bond length is 2.16 Å. The U(1)-Zr(2) bond length is 2.16 Å. Dy(1) is bonded in a 1-coordinate geometry to three equivalent U(1) and one Zr(2) atom. The Dy(1)-Zr(2) bond length is 2.16 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one U(1) atom. In the second Zr site, Zr(2) is bonded in a distorted linear geometry to one U(1) and one Dy(1) atom.