The structure described by BaH2O7Br2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(3), four equivalent O(2), and four equivalent O(4) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ba(1) and two equivalent H(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Br(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one Br(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Br(1) atom. Br(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. is represented by the CIF file [CIF]
data_BaH2Br2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.786
_cell_length_b   7.786
_cell_length_c   8.004
_cell_angle_alpha   103.528
_cell_angle_beta   108.885
_cell_angle_gamma   115.263
_symmetry_Int_Tables_number   1
_cell_volume   373.842
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.606  0.856  0.250  1.0
  Ba  Ba1  1  0.394  0.144  0.750  1.0
  H  H2  1  0.071  0.291  0.365  1.0
  H  H3  1  0.074  0.794  0.865  1.0
  H  H4  1  0.929  0.709  0.635  1.0
  H  H5  1  0.926  0.206  0.135  1.0
  Br  Br6  1  0.979  0.670  0.193  1.0
  Br  Br7  1  0.523  0.714  0.693  1.0
  Br  Br8  1  0.021  0.330  0.807  1.0
  Br  Br9  1  0.477  0.286  0.307  1.0
  O  O10  1  0.930  0.180  0.250  1.0
  O  O11  1  0.070  0.820  0.750  1.0
  O  O12  1  0.736  0.597  0.020  1.0
  O  O13  1  0.423  0.785  0.520  1.0
  O  O14  1  0.264  0.403  0.980  1.0
  O  O15  1  0.577  0.215  0.480  1.0
  O  O16  1  0.152  0.758  0.102  1.0
  O  O17  1  0.344  0.451  0.602  1.0
  O  O18  1  0.848  0.242  0.898  1.0
  O  O19  1  0.656  0.549  0.398  1.0
  O  O20  1  0.047  0.886  0.375  1.0
  O  O21  1  0.489  0.828  0.875  1.0
  O  O22  1  0.953  0.114  0.625  1.0
  O  O23  1  0.511  0.172  0.125  1.0
[/CIF]
.
The structure described by BaH2O7Br2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(3), four equivalent O(2), and four equivalent O(4) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ba(1) and two equivalent H(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Br(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one Br(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Br(1) atom. Br(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. is represented by the CIF file [CIF]
data_BaH2Br2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.786
_cell_length_b   7.786
_cell_length_c   8.004
_cell_angle_alpha   103.528
_cell_angle_beta   108.885
_cell_angle_gamma   115.263
_symmetry_Int_Tables_number   1
_cell_volume   373.842
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.606  0.856  0.250  1.0
  Ba  Ba1  1  0.394  0.144  0.750  1.0
  H  H2  1  0.071  0.291  0.365  1.0
  H  H3  1  0.074  0.794  0.865  1.0
  H  H4  1  0.929  0.709  0.635  1.0
  H  H5  1  0.926  0.206  0.135  1.0
  Br  Br6  1  0.979  0.670  0.193  1.0
  Br  Br7  1  0.523  0.714  0.693  1.0
  Br  Br8  1  0.021  0.330  0.807  1.0
  Br  Br9  1  0.477  0.286  0.307  1.0
  O  O10  1  0.930  0.180  0.250  1.0
  O  O11  1  0.070  0.820  0.750  1.0
  O  O12  1  0.736  0.597  0.020  1.0
  O  O13  1  0.423  0.785  0.520  1.0
  O  O14  1  0.264  0.403  0.980  1.0
  O  O15  1  0.577  0.215  0.480  1.0
  O  O16  1  0.152  0.758  0.102  1.0
  O  O17  1  0.344  0.451  0.602  1.0
  O  O18  1  0.848  0.242  0.898  1.0
  O  O19  1  0.656  0.549  0.398  1.0
  O  O20  1  0.047  0.886  0.375  1.0
  O  O21  1  0.489  0.828  0.875  1.0
  O  O22  1  0.953  0.114  0.625  1.0
  O  O23  1  0.511  0.172  0.125  1.0
[/CIF]
.