data_HoH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   3.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoH3
_chemical_formula_sum   'Ho1 H3'
_cell_volume   32.65
_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  Ho3  1  0.54  0.54  0.54  1.0
  H  H0  1  0.81  0.81  0.81  1.0
  H  H1  1  0.0  0.0  0.0  1.0
  H  H2  1  0.27  0.27  0.27  1.0

data_HoH3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HoH3
_chemical_formula_sum   'Ho3 H9'
_cell_volume   97.96
_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  0.46  1.0
  H  H1  3  0.0  0.0  0.0  1.0
  H  H2  3  0.0  0.0  0.19  1.0
  H  H3  3  0.0  0.0  0.73  1.0

Ho H H H
Ho H H H 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 + o + 1 2 o + + 1 2 + + o 1 2 + + + 1 3 o + + 1 3 + o + 1 3 + + o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
HoH3 is alpha bismuth trifluoride structured and crystallizes in the trigonal R3m space group. Ho(1) is bonded in a 11-coordinate geometry to three equivalent H(2), four equivalent H(1), and four equivalent H(3) atoms. All Ho(1)-H(2) bond lengths are 2.36 Å. There are three shorter (2.15 Å) and one longer (2.36 Å) Ho(1)-H(1) bond length. There are three shorter (2.15 Å) and one longer (2.36 Å) Ho(1)-H(3) bond length. There are three inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ho(1) atoms to form a mixture of edge and corner-sharing HHo4 tetrahedra. In the second H site, H(2) is bonded in a 3-coordinate geometry to three equivalent Ho(1) atoms. In the third H site, H(3) is bonded to four equivalent Ho(1) atoms to form a mixture of edge and corner-sharing HHo4 tetrahedra.