data_Lu2HfO4
_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   Lu2HfO4
_chemical_formula_sum   'Lu4 Hf2 O8'
_cell_volume   193.93
_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
  Lu  Lu2  1  0.45  0.45  0.74  1.0
  Lu  Lu3  1  0.45  0.74  0.45  1.0
  Lu  Lu4  1  0.74  0.74  0.74  1.0
  Lu  Lu5  1  0.74  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  O6  1  0.45  0.74  0.74  1.0
  O  O7  1  0.45  0.45  0.45  1.0
  O  O8  1  0.74  0.45  0.74  1.0
  O  O9  1  0.75  0.75  0.03  1.0
  O  O10  1  0.74  0.74  0.45  1.0
  O  O11  1  0.75  0.03  0.75  1.0
  O  O12  1  0.03  0.75  0.75  1.0
  O  O13  1  0.03  0.03  0.03  1.0

data_Lu2HfO4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   15.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Lu2HfO4
_chemical_formula_sum   'Lu12 Hf6 O24'
_cell_volume   581.78
_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
  Lu  Lu0  9  0.1  0.2  0.46  1.0
  Lu  Lu1  3  0.0  0.0  0.26  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  0.1  0.19  0.16  1.0
  O  O5  9  0.19  0.1  0.36  1.0
  O  O6  3  0.0  0.0  0.55  1.0
  O  O7  3  0.0  0.0  0.97  1.0

Lu Lu Lu Lu Hf Hf O O O O O O O O
Lu Lu Lu Lu Hf Hf O O O O O O O O 0 7 o o o 0 3 o o o 0 1 o o o 0 8 o o o 0 6 o o o 0 5 o o + 1 7 o o o 1 10 o o o 1 6 o o o 1 3 o o o 1 5 o + o 2 10 o o o 2 8 o o o 2 6 o o o 2 12 + o o 2 11 o + o 2 9 o o + 3 7 o o o 3 8 o o o 3 10 o o o 3 5 + o o 4 13 o o o 5 6 o - o 5 6 o o - 5 10 - o o 5 10 o - o 5 8 - o o 5 8 o o - 5 7 o o o 6 8 o o o 6 10 o o o 8 10 o o o 9 12 + o - 9 11 o + - 11 12 + - o 
Lu2HfO4 crystallizes in the trigonal R3m space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. The Lu(1)-O(2) bond length is 1.86 Å. Both Lu(1)-O(1) bond lengths are 1.90 Å. Both Lu(1)-O(3) bond lengths are 2.39 Å. In the second Lu site, Lu(2) is bonded in a hexagonal planar geometry to three equivalent O(1) and three equivalent O(3) atoms. All Lu(2)-O(1) bond lengths are 1.93 Å. All Lu(2)-O(3) bond lengths are 1.93 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(3) atoms. The Hf(1)-O(4) bond length is 0.55 Å. All Hf(1)-O(3) bond lengths are 2.71 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one O(2) atom. The Hf(2)-O(2) bond length is 2.45 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Lu(2) and two equivalent Lu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Lu(1) and one Hf(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Lu(2), two equivalent Lu(1), one Hf(1), and two equivalent O(3) atoms. Both O(3)-O(3) bond lengths are 1.86 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Hf(1) atom.