data_NdHO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdHO
_chemical_formula_sum   'Nd8 H8 O8'
_cell_volume   342.07
_cell_formula_units_Z   8
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
  Nd  Nd8  1  0.0  0.0  0.0  1.0
  Nd  Nd9  1  0.93  0.93  0.0  1.0
  Nd  Nd10  1  0.0  0.93  0.28  1.0
  Nd  Nd11  1  0.96  0.89  0.77  1.0
  Nd  Nd12  1  0.89  0.89  0.77  1.0
  Nd  Nd13  1  0.96  0.96  0.77  1.0
  Nd  Nd14  1  0.89  0.96  0.77  1.0
  Nd  Nd15  1  0.93  0.0  0.27  1.0
  H  H0  1  0.73  0.0  0.39  1.0
  H  H1  1  0.13  0.0  0.39  1.0
  H  H2  1  0.93  0.8  0.39  1.0
  H  H3  1  0.93  0.06  0.39  1.0
  H  H4  1  0.0  0.73  0.16  1.0
  H  H5  1  0.0  0.13  0.16  1.0
  H  H6  1  0.8  0.93  0.16  1.0
  H  H7  1  0.06  0.93  0.16  1.0
  O  O16  1  0.0  0.01  0.41  1.0
  O  O17  1  0.0  0.85  0.41  1.0
  O  O18  1  0.08  0.93  0.41  1.0
  O  O19  1  0.78  0.93  0.41  1.0
  O  O20  1  0.01  0.0  0.13  1.0
  O  O21  1  0.85  0.0  0.13  1.0
  O  O22  1  0.93  0.08  0.13  1.0
  O  O23  1  0.93  0.78  0.13  1.0

data_NdHO
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.54
_cell_length_b   7.86
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdHO
_chemical_formula_sum   'Nd8 H8 O8'
_cell_volume   342.07
_cell_formula_units_Z   8
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
  Nd  Nd0  1  0.0  0.0  0.0  1.0
  Nd  Nd1  1  0.0  0.93  0.93  1.0
  Nd  Nd2  1  0.27  0.93  0.0  1.0
  Nd  Nd3  1  0.28  0.0  0.93  1.0
  Nd  Nd4  1  0.77  0.89  0.89  1.0
  Nd  Nd5  1  0.77  0.89  0.96  1.0
  Nd  Nd6  1  0.77  0.96  0.89  1.0
  Nd  Nd7  1  0.77  0.96  0.96  1.0
  H  H8  1  0.16  0.0  0.13  1.0
  H  H9  1  0.16  0.0  0.73  1.0
  H  H10  1  0.16  0.06  0.93  1.0
  H  H11  1  0.16  0.8  0.93  1.0
  H  H12  1  0.39  0.13  0.0  1.0
  H  H13  1  0.39  0.73  0.0  1.0
  H  H14  1  0.39  0.93  0.06  1.0
  H  H15  1  0.39  0.93  0.8  1.0
  O  O16  1  0.13  0.01  0.0  1.0
  O  O17  1  0.13  0.85  0.0  1.0
  O  O18  1  0.13  0.93  0.08  1.0
  O  O19  1  0.13  0.93  0.78  1.0
  O  O20  1  0.41  0.0  0.01  1.0
  O  O21  1  0.41  0.0  0.85  1.0
  O  O22  1  0.41  0.08  0.93  1.0
  O  O23  1  0.41  0.78  0.93  1.0

Nd Nd Nd Nd Nd Nd Nd Nd H H H H H H H H O O O O O O O O
Nd Nd Nd Nd Nd Nd Nd Nd H H H H H H H H O O O O O O O O 0 1 - - o 0 20 o o o 2 7 - + o 2 17 o o o 2 20 o + o 2 15 o o o 2 16 o + o 2 18 o o o 3 4 o o o 3 5 o o o 4 6 o o o 5 6 o o o 7 21 o o o 7 20 + o o 7 22 o o o 7 16 + o o 7 11 o o o 8 19 o - o 9 18 o - o 10 17 + o o 11 16 + o o 12 23 - o o 13 22 - o o 14 21 o + o 15 20 o + o 
NdHO crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one water molecule, one Nd cluster, and one Nd4(HO)7 cluster. In the Nd cluster, there are four inequivalent Nd sites. In the first Nd site, Nd(4) is bonded in an L-shaped geometry to one Nd(5) and one Nd(6) atom. The Nd(4)-Nd(5) bond length is 0.57 Å. The Nd(4)-Nd(6) bond length is 0.57 Å. In the second Nd site, Nd(5) is bonded in an L-shaped geometry to one Nd(4) and one Nd(7) atom. The Nd(5)-Nd(7) bond length is 0.57 Å. In the third Nd site, Nd(6) is bonded in a distorted L-shaped geometry to one Nd(4) and one Nd(7) atom. The Nd(6)-Nd(7) bond length is 0.57 Å. In the fourth Nd site, Nd(7) is bonded in an L-shaped geometry to one Nd(5) and one Nd(6) atom. In the Nd4(HO)7 cluster, there are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a single-bond geometry to one Nd(2) and one O(5) atom. The Nd(1)-Nd(2) bond length is 0.80 Å. The Nd(1)-O(5) bond length is 0.73 Å. In the second Nd site, Nd(2) is bonded in a 4-coordinate geometry to one Nd(1), one O(5), one O(6), and one O(8) atom. The Nd(2)-O(5) bond length is 1.11 Å. The Nd(2)-O(6) bond length is 1.11 Å. The Nd(2)-O(8) bond length is 1.39 Å. In the third Nd site, Nd(3) is bonded in a 4-coordinate geometry to one H(8), one O(1), one O(2), and one O(3) atom. The Nd(3)-H(8) bond length is 0.79 Å. The Nd(3)-O(1) bond length is 0.97 Å. The Nd(3)-O(2) bond length is 0.97 Å. The Nd(3)-O(3) bond length is 0.97 Å. In the fourth Nd site, Nd(8) is bonded in a 4-coordinate geometry to one H(4), one O(1), one O(5), one O(6), and one O(7) atom. The Nd(8)-H(4) bond length is 0.79 Å. The Nd(8)-O(1) bond length is 0.98 Å. The Nd(8)-O(5) bond length is 0.97 Å. The Nd(8)-O(6) bond length is 0.97 Å. The Nd(8)-O(7) bond length is 0.97 Å. There are seven inequivalent H sites. In the first H site, H(2) is bonded in a 2-coordinate geometry to one O(1) and one O(3) atom. The H(2)-O(1) bond length is 1.01 Å. The H(2)-O(3) bond length is 0.70 Å. In the second H site, H(3) is bonded in a single-bond geometry to one O(2) atom. The H(3)-O(2) bond length is 0.70 Å. In the third H site, H(4) is bonded in a distorted L-shaped geometry to one Nd(8) and one O(1) atom. The H(4)-O(1) bond length is 0.70 Å. In the fourth H site, H(5) is bonded in a single-bond geometry to one O(8) atom. The H(5)-O(8) bond length is 0.70 Å. In the fifth H site, H(6) is bonded in a 2-coordinate geometry to one O(5) and one O(7) atom. The H(6)-O(5) bond length is 1.01 Å. The H(6)-O(7) bond length is 0.70 Å. In the sixth H site, H(7) is bonded in a distorted single-bond geometry to one O(6) atom. The H(7)-O(6) bond length is 0.70 Å. In the seventh H site, H(8) is bonded in an L-shaped geometry to one Nd(3) and one O(5) atom. The H(8)-O(5) bond length is 0.70 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(3), one Nd(8), one H(2), and one H(4) atom. In the second O site, O(2) is bonded in a water-like geometry to one Nd(3) and one H(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Nd(3) and one H(2) atom. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), one Nd(8), one H(6), and one H(8) atom. In the fifth O site, O(6) is bonded in a 3-coordinate geometry to one Nd(2), one Nd(8), and one H(7) atom. In the sixth O site, O(7) is bonded in a distorted single-bond geometry to one Nd(8) and one H(6) atom. In the seventh O site, O(8) is bonded in a 2-coordinate geometry to one Nd(2) and one H(5) atom.