data_HoZr2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoZr2O4
_chemical_formula_sum   'Ho2 Zr4 O8'
_cell_volume   197.31
_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
  Ho  Ho0  1  0.0  0.0  0.0  1.0
  Ho  Ho1  1  0.31  0.31  0.31  1.0
  Zr  Zr10  1  0.47  0.47  0.78  1.0
  Zr  Zr11  1  0.47  0.78  0.47  1.0
  Zr  Zr12  1  0.78  0.78  0.78  1.0
  Zr  Zr13  1  0.78  0.47  0.47  1.0
  O  O2  1  0.53  0.53  0.53  1.0
  O  O3  1  0.53  0.71  0.71  1.0
  O  O4  1  0.71  0.53  0.71  1.0
  O  O5  1  0.84  0.84  0.02  1.0
  O  O6  1  0.71  0.71  0.53  1.0
  O  O7  1  0.84  0.02  0.84  1.0
  O  O8  1  0.02  0.02  0.02  1.0
  O  O9  1  0.02  0.84  0.84  1.0

data_HoZr2O4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   16.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HoZr2O4
_chemical_formula_sum   'Ho6 Zr12 O24'
_cell_volume   591.92
_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
  Ho  Ho0  3  0.0  0.0  0.0  1.0
  Ho  Ho1  3  0.0  0.0  0.69  1.0
  Zr  Zr2  9  0.1  0.21  0.43  1.0
  Zr  Zr3  3  0.0  0.0  0.22  1.0
  O  O4  9  0.06  0.12  0.1  1.0
  O  O5  9  0.12  0.06  0.35  1.0
  O  O6  3  0.0  0.0  0.47  1.0
  O  O7  3  0.0  0.0  0.98  1.0

Ho Ho Zr Zr Zr Zr O O O O O O O O
Ho Ho Zr Zr Zr Zr O O O O O O O O 0 12 o o o 0 1 o o - 0 1 o - o 0 1 - o o 1 3 o - o 1 12 o o + 1 12 o + o 1 12 + o o 1 13 o - o 1 13 o o - 1 11 - o o 1 11 o o - 1 9 - o o 1 9 o - o 1 5 - o o 1 10 - o o 1 10 o - o 1 8 - o o 1 8 o o - 1 7 o - o 1 7 o o - 1 2 o o - 1 6 o o o 2 6 o o o 3 6 o o o 4 10 o o o 4 8 o o o 4 7 o o o 4 13 + o o 4 11 o + o 4 9 o o + 5 6 o o o 7 8 o o o 7 10 o o o 8 10 o o o 9 13 + o - 9 11 o + - 11 13 + - o 
HoZr2O4 crystallizes in the trigonal R3m space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a single-bond geometry to one O(4) and three equivalent O(3) atoms. The Ho(1)-O(4) bond length is 0.38 Å. All Ho(1)-O(3) bond lengths are 1.75 Å. In the second Ho site, Ho(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr(1) atoms. All Ho(2)-Zr(1) bond lengths are 2.86 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Ho(2), one O(1), two equivalent O(2), and two equivalent O(3) atoms. The Zr(1)-O(1) bond length is 1.34 Å. Both Zr(1)-O(2) bond lengths are 1.67 Å. Both Zr(1)-O(3) bond lengths are 2.69 Å. In the second Zr site, Zr(2) is bonded in a distorted octahedral geometry to three equivalent O(2) and three equivalent O(3) atoms. All Zr(2)-O(2) bond lengths are 2.11 Å. All Zr(2)-O(3) bond lengths are 2.11 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Zr(2), two equivalent Zr(1), and two equivalent O(2) atoms. Both O(2)-O(2) bond lengths are 1.21 Å. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ho(1), one Zr(2), two equivalent Zr(1), and two equivalent O(3) atoms. Both O(3)-O(3) bond lengths are 1.21 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ho(1) atom.