The crystal structure described by (H2O)2HBr crystallizes in the triclinic P1 space group. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one Br(1) atom. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(1) and one Br(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) and one Br(3) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(2) and one O(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(2) and one Br(2) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(3) and one Br(2) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(3) and one Br(3) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(4) and one Br(1) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(4) and one Br(4) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(5) and one Br(4) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(5) and one Br(2) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one O(6) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one O(6) atom. In the fifteenth H site, H(15) is bonded in a linear geometry to one O(3) and one O(7) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one O(7) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one O(7) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one O(8) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one O(8) and one Br(3) atom. In the twentieth H site, H(20) is bonded in a linear geometry to one O(4) and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one H(4), one H(5), and one H(6) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one H(15), one H(7), and one H(8) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one H(10), one H(20), and one H(9) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one H(11), one H(12), and one H(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one H(13), one H(14), and one H(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one H(15), one H(16), and one H(17) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one H(18), one H(19), and one H(20) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to one H(1) and one H(9) atom. In the second Br site, Br(2) is bonded in a distorted trigonal non-coplanar geometry to one H(12), one H(6), and one H(7) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one H(19), one H(4), and one H(8) atom. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one H(10), one H(11), and one H(3) atom. is represented by the CIF card [CIF]
data_H5BrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.371
_cell_length_b   6.959
_cell_length_c   12.349
_cell_angle_alpha   91.709
_cell_angle_beta   90.555
_cell_angle_gamma   104.655
_symmetry_Int_Tables_number   1
_cell_volume   363.157
_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
  H  H0  1  0.277  0.415  0.695  1.0
  H  H1  1  0.517  0.331  0.604  1.0
  H  H2  1  0.583  0.579  0.645  1.0
  H  H3  1  0.407  0.923  0.159  1.0
  H  H4  1  0.461  0.157  0.108  1.0
  H  H5  1  0.713  0.098  0.206  1.0
  H  H6  1  0.424  0.438  0.359  1.0
  H  H7  1  0.722  0.596  0.302  1.0
  H  H8  1  0.584  0.064  0.855  1.0
  H  H9  1  0.261  0.903  0.816  1.0
  H  H10  1  0.746  0.106  0.613  1.0
  H  H11  1  0.780  0.207  0.498  1.0
  H  H12  1  0.256  0.398  0.106  1.0
  H  H13  1  0.238  0.290  0.990  1.0
  H  H14  1  0.489  0.685  0.399  1.0
  H  H15  1  0.117  0.778  0.445  1.0
  H  H16  1  0.426  0.930  0.488  1.0
  H  H17  1  0.732  0.594  0.892  1.0
  H  H18  1  0.765  0.697  0.011  1.0
  H  H19  1  0.535  0.820  0.904  1.0
  Br  Br20  1  0.958  0.344  0.831  1.0
  Br  Br21  1  0.029  0.194  0.345  1.0
  Br  Br22  1  0.029  0.657  0.164  1.0
  Br  Br23  1  0.937  0.844  0.671  1.0
  O  O24  1  0.412  0.450  0.629  1.0
  O  O25  1  0.575  0.047  0.140  1.0
  O  O26  1  0.600  0.566  0.371  1.0
  O  O27  1  0.417  0.945  0.878  1.0
  O  O28  1  0.635  0.173  0.561  1.0
  O  O29  1  0.321  0.292  0.065  1.0
  O  O30  1  0.343  0.822  0.433  1.0
  O  O31  1  0.648  0.684  0.940  1.0
[/CIF]
.
The crystal structure described by (H2O)2HBr crystallizes in the triclinic P1 space group. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one Br(1) atom. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(1) and one Br(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) and one Br(3) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(2) and one O(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(2) and one Br(2) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(3) and one Br(2) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(3) and one Br(3) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(4) and one Br(1) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(4) and one Br(4) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(5) and one Br(4) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(5) and one Br(2) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one O(6) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one O(6) atom. In the fifteenth H site, H(15) is bonded in a linear geometry to one O(3) and one O(7) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one O(7) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one O(7) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one O(8) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one O(8) and one Br(3) atom. In the twentieth H site, H(20) is bonded in a linear geometry to one O(4) and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one H(4), one H(5), and one H(6) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one H(15), one H(7), and one H(8) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one H(10), one H(20), and one H(9) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one H(11), one H(12), and one H(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one H(13), one H(14), and one H(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one H(15), one H(16), and one H(17) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one H(18), one H(19), and one H(20) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to one H(1) and one H(9) atom. In the second Br site, Br(2) is bonded in a distorted trigonal non-coplanar geometry to one H(12), one H(6), and one H(7) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one H(19), one H(4), and one H(8) atom. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one H(10), one H(11), and one H(3) atom. is represented by the CIF card [CIF]
data_H5BrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.371
_cell_length_b   6.959
_cell_length_c   12.349
_cell_angle_alpha   91.709
_cell_angle_beta   90.555
_cell_angle_gamma   104.655
_symmetry_Int_Tables_number   1
_cell_volume   363.157
_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
  H  H0  1  0.277  0.415  0.695  1.0
  H  H1  1  0.517  0.331  0.604  1.0
  H  H2  1  0.583  0.579  0.645  1.0
  H  H3  1  0.407  0.923  0.159  1.0
  H  H4  1  0.461  0.157  0.108  1.0
  H  H5  1  0.713  0.098  0.206  1.0
  H  H6  1  0.424  0.438  0.359  1.0
  H  H7  1  0.722  0.596  0.302  1.0
  H  H8  1  0.584  0.064  0.855  1.0
  H  H9  1  0.261  0.903  0.816  1.0
  H  H10  1  0.746  0.106  0.613  1.0
  H  H11  1  0.780  0.207  0.498  1.0
  H  H12  1  0.256  0.398  0.106  1.0
  H  H13  1  0.238  0.290  0.990  1.0
  H  H14  1  0.489  0.685  0.399  1.0
  H  H15  1  0.117  0.778  0.445  1.0
  H  H16  1  0.426  0.930  0.488  1.0
  H  H17  1  0.732  0.594  0.892  1.0
  H  H18  1  0.765  0.697  0.011  1.0
  H  H19  1  0.535  0.820  0.904  1.0
  Br  Br20  1  0.958  0.344  0.831  1.0
  Br  Br21  1  0.029  0.194  0.345  1.0
  Br  Br22  1  0.029  0.657  0.164  1.0
  Br  Br23  1  0.937  0.844  0.671  1.0
  O  O24  1  0.412  0.450  0.629  1.0
  O  O25  1  0.575  0.047  0.140  1.0
  O  O26  1  0.600  0.566  0.371  1.0
  O  O27  1  0.417  0.945  0.878  1.0
  O  O28  1  0.635  0.173  0.561  1.0
  O  O29  1  0.321  0.292  0.065  1.0
  O  O30  1  0.343  0.822  0.433  1.0
  O  O31  1  0.648  0.684  0.940  1.0
[/CIF]
.