data_BPH4NO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPH4NO4F
_chemical_formula_sum   'B4 P4 H16 N4 O16 F4'
_cell_volume   421.9
_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
  B  B0  1  0.95  0.8  0.7  1.0
  B  B1  1  0.55  0.55  0.55  1.0
  B  B2  1  0.8  0.7  0.95  1.0
  B  B3  1  0.7  0.95  0.8  1.0
  P  P44  1  0.76  0.74  0.49  1.0
  P  P45  1  0.74  0.49  0.76  1.0
  P  P46  1  0.49  0.76  0.74  1.0
  P  P47  1  0.01  0.01  0.01  1.0
  H  H8  1  0.34  0.09  0.16  1.0
  H  H9  1  0.76  0.67  0.48  1.0
  H  H10  1  0.02  0.51  0.58  1.0
  H  H11  1  0.58  0.02  0.51  1.0
  H  H12  1  0.92  0.77  0.74  1.0
  H  H13  1  0.48  0.76  0.67  1.0
  H  H14  1  0.74  0.92  0.77  1.0
  H  H15  1  0.16  0.34  0.09  1.0
  H  H16  1  0.41  0.41  0.41  1.0
  H  H17  1  0.99  0.83  0.73  1.0
  H  H18  1  0.73  0.99  0.83  1.0
  H  H19  1  0.67  0.48  0.76  1.0
  H  H20  1  0.83  0.73  0.99  1.0
  H  H21  1  0.77  0.74  0.92  1.0
  H  H22  1  0.51  0.58  0.02  1.0
  H  H23  1  0.09  0.16  0.34  1.0
  N  N24  1  0.75  0.5  0.75  1.0
  N  N25  1  0.75  0.75  0.5  1.0
  N  N26  1  0.0  0.0  0.0  1.0
  N  N27  1  0.5  0.75  0.75  1.0
  O  O28  1  0.88  0.88  0.88  1.0
  O  O29  1  0.24  0.75  0.14  1.0
  O  O30  1  0.11  0.26  0.5  1.0
  O  O31  1  0.75  0.14  0.24  1.0
  O  O32  1  0.75  0.39  0.01  1.0
  O  O33  1  0.39  0.01  0.75  1.0
  O  O34  1  0.26  0.5  0.11  1.0
  O  O35  1  0.62  0.13  0.37  1.0
  O  O36  1  0.37  0.62  0.13  1.0
  O  O37  1  0.01  0.75  0.39  1.0
  O  O38  1  0.14  0.24  0.75  1.0
  O  O39  1  1.0  0.36  0.49  1.0
  O  O40  1  0.5  0.11  0.26  1.0
  O  O41  1  0.36  0.49  1.0  1.0
  O  O42  1  0.49  1.0  0.36  1.0
  O  O43  1  0.13  0.37  0.62  1.0
  F  F4  1  0.76  0.99  0.51  1.0
  F  F5  1  0.74  0.74  0.74  1.0
  F  F6  1  0.99  0.51  0.76  1.0
  F  F7  1  0.51  0.76  0.99  1.0

data_BPH4NO4F
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.61
_cell_length_b   10.61
_cell_length_c   12.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   BPH4NO4F
_chemical_formula_sum   'B12 P12 H48 N12 O48 F12'
_cell_volume   1265.7
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  B  B0  9  0.13  0.12  0.82  1.0
  B  B1  3  0.0  0.0  0.55  1.0
  P  P2  9  0.08  0.91  0.66  1.0
  P  P3  3  0.0  0.0  0.01  1.0
  H  H4  9  0.04  0.88  0.64  1.0
  H  H5  9  0.11  0.07  0.81  1.0
  H  H6  9  0.14  0.35  0.37  1.0
  H  H7  9  0.14  0.12  0.85  1.0
  H  H8  9  0.14  0.03  0.2  1.0
  H  H9  3  0.0  0.0  0.41  1.0
  N  N10  9  0.08  0.91  0.67  1.0
  N  N11  3  0.0  0.0  0.0  1.0
  O  O12  9  0.01  0.63  0.38  1.0
  O  O13  9  0.04  0.47  0.71  1.0
  O  O14  9  0.05  0.46  0.95  1.0
  O  O15  9  0.09  0.42  0.04  1.0
  O  O16  9  0.16  0.45  0.96  1.0
  O  O17  3  0.0  0.0  0.88  1.0
  F  F18  9  0.01  0.24  0.75  1.0
  F  F19  3  0.0  0.0  0.74  1.0

B B B B P P P P H H H H H H H H H H H H H H H H N N N N O O O O O O O O O O O O O O O O F F F F
B B B B P P P P H H H H H H H H H H H H H H H H N N N N O O O O O O O O O O O O O O O O F F F F 0 12 o o o 0 17 o o o 0 28 o o o 0 37 + o o 0 45 o o o 1 16 o o o 1 27 o o o 1 13 o o o 1 6 o o o 1 24 o o o 1 19 o o o 1 5 o o o 1 25 o o o 1 9 o o o 1 4 o o o 2 21 o o o 2 20 o o o 2 28 o o o 2 32 o o + 2 45 o o o 3 14 o o o 3 18 o o o 3 28 o o o 3 33 o + o 3 45 o o o 4 25 o o o 4 9 o o o 4 37 + o o 4 44 o o o 4 45 o o o 5 24 o o o 5 19 o o o 5 32 o o + 5 45 o o o 5 46 o o o 6 27 o o o 6 13 o o o 6 33 o + o 6 45 o o o 6 47 o o o 7 26 o o o 7 28 - - - 8 40 o o o 9 25 o o o 9 37 + o o 10 39 - o o 10 46 - o o 10 43 o o o 10 37 o o o 11 42 o - o 11 44 o - o 11 35 o o o 11 33 o o o 12 28 o o o 12 45 o o o 13 27 o o o 13 33 o + o 14 28 o o o 14 45 o o o 15 34 o o o 17 28 o o o 18 28 o o o 19 24 o o o 19 32 o o + 20 28 o o o 21 28 o o o 21 45 o o o 22 41 o o - 22 36 o o o 22 47 o o - 22 32 o o o 23 30 o o o 24 32 o o + 24 45 o o o 24 46 o o o 25 37 + o o 25 44 o o o 25 45 o o o 26 28 - - - 27 33 o + o 27 45 o o o 27 47 o o o 28 45 o o o 29 36 o o o 30 39 - o o 30 43 o o o 31 35 o o o 34 41 o o - 34 36 o o o 35 40 o o o 35 42 o - o 36 41 o o - 38 43 o o o 39 43 + o o 40 42 o - o 
(B4P4N4H13O13F4)2(H2O2)3 is Uranium Silicide structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of nine hydrogen hydrate molecules and three B4P4N4H13O13F4 clusters. In each B4P4N4H13O13F4 cluster, there are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted L-shaped geometry to one H(4) and one H(6) atom. The B(1)-H(4) bond length is 0.46 Å. The B(1)-H(6) bond length is 0.46 Å. In the second B site, B(2) is bonded in a distorted rectangular see-saw-like geometry to one H(5) and three equivalent H(2) atoms. The B(2)-H(5) bond length is 1.82 Å. All B(2)-H(2) bond lengths are 1.87 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one N(1), one H(2), and one O(4) atom. The P(1)-N(1) bond length is 0.06 Å. The P(1)-H(2) bond length is 0.52 Å. The P(1)-O(4) bond length is 2.02 Å. In the second P site, P(2) is bonded in a single-bond geometry to one N(2) atom. The P(2)-N(2) bond length is 0.06 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one P(1), one F(1), and one F(2) atom. The N(1)-F(1) bond length is 1.79 Å. The N(1)-F(2) bond length is 1.79 Å. In the second N site, N(2) is bonded in a single-bond geometry to one P(2) and one O(1) atom. The N(2)-O(1) bond length is 1.62 Å. There are five inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one B(2) atom. In the second H site, H(6) is bonded in a distorted single-bond geometry to one B(1) and one O(1) atom. The H(6)-O(1) bond length is 1.44 Å. In the third H site, H(2) is bonded in a single-bond geometry to one B(2) and one P(1) atom. In the fourth H site, H(3) is bonded in a distorted trigonal planar geometry to one O(5), one O(6), and one F(1) atom. The H(3)-O(5) bond length is 1.36 Å. The H(3)-O(6) bond length is 1.25 Å. The H(3)-F(1) bond length is 1.44 Å. In the fifth H site, H(4) is bonded in a 1-coordinate geometry to one B(1), one O(1), and one F(2) atom. The H(4)-O(1) bond length is 1.36 Å. The H(4)-F(2) bond length is 1.44 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one N(2), three equivalent H(4), and three equivalent H(6) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one O(5) atom. The O(2)-O(5) bond length is 1.37 Å. In the third O site, O(4) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(5) is bonded in a 1-coordinate geometry to one H(3) and one O(2) atom. In the fifth O site, O(6) is bonded in a distorted single-bond geometry to one H(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one N(1) and one H(3) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent H(4) atoms.