data_ZrH6NOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   7.39
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   109.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrH6NOF5
_chemical_formula_sum   'Zr4 H24 N4 O4 F20'
_cell_volume   420.74
_cell_formula_units_Z   4
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
  Zr  Zr52  1  0.16  0.4  0.77  1.0
  Zr  Zr53  1  0.98  0.09  0.5  1.0
  Zr  Zr54  1  0.63  0.29  0.04  1.0
  Zr  Zr55  1  0.44  0.99  0.76  1.0
  H  H20  1  0.59  0.42  0.72  1.0
  H  H21  1  0.83  0.63  0.23  1.0
  H  H22  1  0.07  0.03  0.13  1.0
  H  H23  1  0.89  0.06  0.32  1.0
  H  H24  1  0.89  0.27  0.42  1.0
  H  H25  1  0.57  0.89  0.63  1.0
  H  H26  1  0.49  0.19  0.18  1.0
  H  H27  1  0.25  0.96  0.85  1.0
  H  H28  1  0.25  0.36  0.95  1.0
  H  H29  1  0.31  0.93  0.04  1.0
  H  H30  1  1.0  0.73  0.67  1.0
  H  H31  1  0.47  0.73  0.09  1.0
  H  H32  1  0.13  0.66  0.45  1.0
  H  H33  1  0.29  0.46  0.5  1.0
  H  H34  1  0.6  0.66  0.86  1.0
  H  H35  1  0.35  0.03  0.59  1.0
  H  H36  1  0.36  0.43  0.69  1.0
  H  H37  1  0.11  0.19  0.36  1.0
  H  H38  1  0.03  0.5  0.91  1.0
  H  H39  1  0.71  0.12  0.11  1.0
  H  H40  1  0.71  0.33  0.21  1.0
  H  H41  1  0.77  0.76  0.3  1.0
  H  H42  1  0.53  0.36  0.4  1.0
  H  H43  1  0.01  0.96  0.82  1.0
  N  N44  1  0.74  0.22  0.18  1.0
  N  N45  1  0.33  0.53  0.63  1.0
  N  N46  1  0.27  0.86  0.91  1.0
  N  N47  1  0.87  0.17  0.36  1.0
  O  O48  1  0.78  0.47  0.6  1.0
  O  O49  1  0.35  0.16  0.67  1.0
  O  O50  1  0.25  0.23  0.86  1.0
  O  O51  1  0.82  0.92  0.94  1.0
  F  F0  1  0.22  0.73  0.96  1.0
  F  F1  1  0.55  0.89  0.96  1.0
  F  F2  1  0.44  0.72  0.22  1.0
  F  F3  1  0.24  0.39  0.13  1.0
  F  F4  1  0.85  0.18  0.38  1.0
  F  F5  1  0.22  0.49  0.42  1.0
  F  F6  1  0.9  0.08  0.13  1.0
  F  F7  1  0.62  0.03  0.58  1.0
  F  F8  1  0.59  0.19  0.31  1.0
  F  F9  1  0.85  0.42  0.85  1.0
  F  F10  1  0.75  0.97  0.69  1.0
  F  F11  1  0.01  0.2  0.23  1.0
  F  F12  1  0.98  0.36  0.95  1.0
  F  F13  1  0.71  0.31  0.4  1.0
  F  F14  1  0.39  0.9  0.11  1.0
  F  F15  1  0.75  0.2  0.15  1.0
  F  F16  1  0.36  1.0  0.4  1.0
  F  F17  1  0.16  0.67  0.32  1.0
  F  F18  1  0.06  0.5  0.57  1.0
  F  F19  1  0.39  0.66  0.58  1.0

data_ZrH6NOF5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.67
_cell_length_b   7.39
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   109.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrH6NOF5
_chemical_formula_sum   'Zr4 H24 N4 O4 F20'
_cell_volume   420.74
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Zr  Zr0  2  0.14  0.79  0.5  1.0
  Zr  Zr1  2  0.32  0.1  0.77  1.0
  H  H2  2  0.01  0.74  0.77  1.0
  H  H3  2  0.05  0.83  0.32  1.0
  H  H4  2  0.06  0.23  0.42  1.0
  H  H5  2  0.17  0.54  0.82  1.0
  H  H6  2  0.19  1.0  0.91  1.0
  H  H7  2  0.23  0.16  0.14  1.0
  H  H8  2  0.27  0.69  0.36  1.0
  H  H9  2  0.29  0.23  0.45  1.0
  H  H10  2  0.3  0.47  0.6  1.0
  H  H11  2  0.41  0.93  0.85  1.0
  H  H12  2  0.41  0.14  0.95  1.0
  H  H13  2  0.47  0.57  0.04  1.0
  N  N14  2  0.03  0.33  0.36  1.0
  N  N15  2  0.43  0.03  0.91  1.0
  O  O16  2  0.05  0.97  0.4  1.0
  O  O17  2  0.48  0.27  0.33  1.0
  F  F18  2  0.06  0.81  0.13  1.0
  F  F19  2  0.09  0.7  0.85  1.0
  F  F20  2  0.09  0.47  0.31  1.0
  F  F21  2  0.14  0.53  0.95  1.0
  F  F22  2  0.25  0.69  0.69  1.0
  F  F23  2  0.29  1.0  0.04  1.0
  F  F24  2  0.32  0.83  0.32  1.0
  F  F25  2  0.41  0.11  0.13  1.0
  F  F26  2  0.45  0.77  0.42  1.0
  F  F27  2  0.45  0.01  0.89  1.0

Zr Zr Zr Zr H H H H H H H H H H H H H H H H H H H H H H H H N N N N O O O O F F F F F F F F F F F F F F F F F F F F
Zr Zr Zr Zr H H H H H H H H H H H H H H H H H H H H H H H H N N N N O O O O F F F F F F F F F F F F F F F F F F F F 0 54 o o o 0 34 o o o 0 12 o o o 0 20 o o o 0 14 - o o 1 7 o o o 1 40 o o o 1 31 o o o 1 8 o o o 2 51 o o o 2 28 o o o 2 23 o o o 2 24 o o o 3 11 o o o 3 33 o + o 3 19 o + o 3 37 o o o 3 18 o o o 4 29 o o o 4 20 o o o 4 45 o o o 4 18 o o o 4 32 o o o 5 25 o o o 6 42 - o o 6 35 - - - 7 31 o o o 8 40 o o o 8 49 o o o 9 43 o + o 9 46 o o o 9 18 o o o 10 44 o o o 10 39 o o o 11 30 o o o 11 14 - o o 11 27 o o o 11 37 o o o 12 34 o o o 12 39 o o + 13 50 o o o 13 37 o o - 14 32 o o o 14 46 o o o 14 54 + o o 14 16 + o o 14 22 + o o 14 36 + o o 14 30 + o o 14 27 + o o 15 38 o o o 15 50 o o o 15 18 o o - 15 37 o o - 16 41 o o o 16 53 o o o 16 54 o o o 17 41 o o o 17 54 o o o 18 55 o o o 18 29 o o o 18 20 o o o 18 37 o o o 18 45 o o o 18 35 o o o 19 33 o o o 19 52 o - o 20 29 o o o 20 54 o o o 21 47 o o o 21 52 o - o 22 45 - o o 22 48 - o o 23 51 o o o 23 42 o o o 24 28 o o o 26 49 o o o 26 32 o o o 27 46 - o o 27 30 o o o 27 35 - o o 28 51 o o o 29 54 o o o 29 55 o o o 30 36 o o o 30 37 o o o 31 40 o o o 32 49 o o o 32 45 o o o 32 54 + o o 35 37 o o o 35 46 o o o 35 42 o + + 37 50 o o + 39 48 - o - 40 49 o o o 41 54 o o o 42 51 o o o 42 47 + o o 43 46 o - o 43 52 o - o 44 49 o o o 45 48 o o o 
(ZrNH3F2)2(ZrNH5(OF3)2)2(H2)3(HF)2F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two F2 clusters, five H2 clusters, two HF clusters, two ZrNH3F2 clusters, and two ZrNH5(OF3)2 clusters. In each F2 cluster, F(4) is bonded in a 1-coordinate geometry to  atoms. In one of the H2 clusters, H(2) is bonded in a single-bond geometry to one H(2) atom. The H(2)-H(2) bond length is 1.32 Å. In four of the H2 clusters, H(1,11) is bonded in a 1-coordinate geometry to  atoms. In each HF cluster, H(7) is bonded in a single-bond geometry to one F(9) atom. The H(7)-F(9) bond length is 1.14 Å. F(9) is bonded in a single-bond geometry to one H(7) atom. In each ZrNH3F2 cluster, Zr(2) is bonded in a 1-coordinate geometry to one F(5) atom. The Zr(2)-F(5) bond length is 1.28 Å. N(1) is bonded in a distorted single-bond geometry to one H(4) and one F(5) atom. The N(1)-H(4) bond length is 0.91 Å. The N(1)-F(5) bond length is 0.29 Å. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one F(7) atom. The H(3)-F(7) bond length is 1.23 Å. In the second H site, H(4) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(5) is bonded in a single-bond geometry to one F(5) and one F(7) atom. The H(5)-F(5) bond length is 0.71 Å. The H(5)-F(7) bond length is 1.22 Å. There are two inequivalent F sites. In the first F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Zr(2), one N(1), and one H(5) atom. In the second F site, F(7) is bonded in a distorted linear geometry to one H(3) and one H(5) atom. In each ZrNH5(OF3)2 cluster, Zr(1) is bonded in a 5-coordinate geometry to one H(6), one H(8), one H(9), one O(2), and one F(2) atom. The Zr(1)-H(6) bond length is 1.90 Å. The Zr(1)-H(8) bond length is 1.73 Å. The Zr(1)-H(9) bond length is 1.51 Å. The Zr(1)-O(2) bond length is 1.53 Å. The Zr(1)-F(2) bond length is 1.85 Å. N(2) is bonded in a 3-coordinate geometry to one H(10), one H(8), one F(1), and one F(2) atom. The N(2)-H(10) bond length is 1.22 Å. The N(2)-H(8) bond length is 0.91 Å. The N(2)-F(1) bond length is 1.18 Å. The N(2)-F(2) bond length is 1.75 Å. There are five inequivalent H sites. In the first H site, H(6) is bonded in a 2-coordinate geometry to one Zr(1), one F(10), and one F(8) atom. The H(6)-F(10) bond length is 1.26 Å. The H(6)-F(8) bond length is 1.18 Å. In the second H site, H(9) is bonded in a 2-coordinate geometry to one Zr(1) and one O(2) atom. The H(9)-O(2) bond length is 1.23 Å. In the third H site, H(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one F(6) atom. The H(10)-F(6) bond length is 0.77 Å. In the fourth H site, H(12) is bonded in a 2-coordinate geometry to one F(3) and one F(6) atom. The H(12)-F(3) bond length is 1.27 Å. The H(12)-F(6) bond length is 1.43 Å. In the fifth H site, H(8) is bonded in a distorted single-bond geometry to one Zr(1) and one N(2) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 2-coordinate geometry to one Zr(1) and one H(9) atom. In the second O site, O(1) is bonded in a 1-coordinate geometry to one F(2) atom. The O(1)-F(2) bond length is 1.92 Å. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one N(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Zr(1), one N(2), and one O(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one H(12) atom. In the fourth F site, F(6) is bonded in a distorted single-bond geometry to one H(10) and one H(12) atom. In the fifth F site, F(8) is bonded in a single-bond geometry to one H(6) atom. In the sixth F site, F(10) is bonded in a distorted single-bond geometry to one H(6) atom.