data_Yb2HfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2HfO4
_chemical_formula_sum   'Yb4 Hf2 O8'
_cell_volume   194.53
_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
  Yb  Yb10  1  0.45  0.45  0.75  1.0
  Yb  Yb11  1  0.45  0.75  0.45  1.0
  Yb  Yb12  1  0.75  0.75  0.75  1.0
  Yb  Yb13  1  0.75  0.45  0.45  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.3  0.3  0.3  1.0
  O  O2  1  0.74  0.74  0.06  1.0
  O  O3  1  0.44  0.76  0.76  1.0
  O  O4  1  0.44  0.44  0.44  1.0
  O  O5  1  0.76  0.44  0.76  1.0
  O  O6  1  0.74  0.06  0.74  1.0
  O  O7  1  0.06  0.74  0.74  1.0
  O  O8  1  0.06  0.06  0.06  1.0
  O  O9  1  0.76  0.76  0.44  1.0

data_Yb2HfO4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   15.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Yb2HfO4
_chemical_formula_sum   'Yb12 Hf6 O24'
_cell_volume   583.58
_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
  Yb  Yb0  9  0.1  0.2  0.45  1.0
  Yb  Yb1  3  0.0  0.0  0.25  1.0
  Hf  Hf2  3  0.0  0.0  0.0  1.0
  Hf  Hf3  3  0.0  0.0  0.7  1.0
  O  O4  9  0.11  0.21  0.15  1.0
  O  O5  9  0.21  0.11  0.35  1.0
  O  O6  3  0.0  0.0  0.56  1.0
  O  O7  3  0.0  0.0  0.94  1.0

Yb Yb Yb Yb Hf Hf O O O O O O O O
Yb Yb Yb Yb Hf Hf O O O O O O O O 0 8 o o o 0 11 o o o 0 10 o o o 0 9 o o o 0 3 o o o 0 1 o o o 0 7 o o o 1 8 o o o 1 11 o o o 1 7 o o o 1 6 o o o 1 3 o o o 1 13 o o o 2 9 o o o 2 6 o o + 2 7 o o o 2 11 + o o 2 13 o o o 2 10 o + o 3 8 o o o 3 10 o o o 3 9 o o o 3 6 o o o 3 13 o o o 4 12 o o o 5 8 o o o 6 11 + o - 6 10 o + - 7 9 o o o 7 13 o o o 9 13 o o o 10 11 + - o 
Yb2HfO4 crystallizes in the trigonal R3m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Yb(1)-O(3) bond length is 2.06 Å. Both Yb(1)-O(1) bond lengths are 2.30 Å. Both Yb(1)-O(2) bond lengths are 2.01 Å. In the second Yb site, Yb(2) is bonded in a distorted hexagonal planar geometry to three equivalent O(1) and three equivalent O(2) atoms. All Yb(2)-O(1) bond lengths are 1.95 Å. All Yb(2)-O(2) bond lengths are 1.95 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one O(4) and three equivalent O(2) atoms. The Hf(1)-O(4) bond length is 0.91 Å. All Hf(1)-O(2) bond lengths are 2.57 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one O(3) atom. The Hf(2)-O(3) bond length is 2.24 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Yb(2) and two equivalent Yb(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Yb(2), two equivalent Yb(1), and one Hf(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Yb(1) and one Hf(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Hf(1) atom.