The material structure described by Ba3BO3Br3 crystallizes in the triclinic P-1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(3), one Br(1), one Br(3), one Br(4), and one Br(5) atom. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), two equivalent O(5), one Br(1), one Br(3), and two equivalent Br(5) atoms. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), one O(6), one Br(2), one Br(3), one Br(5), one Br(6), and one Br(7) atom. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(2), one O(6), one Br(2), one Br(3), one Br(7), two equivalent Br(4), and two equivalent Br(6) atoms. In the fifth Ba site, Ba(5) is bonded in a 2-coordinate geometry to one O(1), one O(2), one Br(2), one Br(3), one Br(4), one Br(5), and two equivalent Br(7) atoms. In the sixth Ba site, Ba(6) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(4), one Br(1), one Br(3), one Br(4), one Br(5), one Br(6), and one Br(7) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(5), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(5), one Ba(6), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(6), two equivalent Ba(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(6), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), and one B(1) atom. There are seven inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(6) atoms to form BrBa6 octahedra that share corners with two equivalent Br(7)Ba5 trigonal bipyramids and corners with two equivalent Br(6)Ba4 trigonal pyramids. In the second Br site, Br(2) is bonded to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Ba(5) atoms to form distorted BrBa6 octahedra that share corners with four equivalent Br(7)Ba5 trigonal bipyramids, corners with two equivalent Br(6)Ba4 trigonal pyramids, edges with two equivalent Br(7)Ba5 trigonal bipyramids, and edges with two equivalent Br(6)Ba4 trigonal pyramids. In the third Br site, Br(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(5), and one Ba(6) atom. In the fourth Br site, Br(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(5), one Ba(6), and two equivalent Ba(4) atoms. In the fifth Br site, Br(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(5), one Ba(6), and two equivalent Ba(2) atoms. In the sixth Br site, Br(6) is bonded to one Ba(3), one Ba(6), and two equivalent Ba(4) atoms to form distorted BrBa4 trigonal pyramids that share  a cornercorner with one Br(1)Ba6 octahedra,  a cornercorner with one Br(2)Ba6 octahedra, corners with two equivalent Br(7)Ba5 trigonal bipyramids,  an edgeedge with one Br(2)Ba6 octahedra,  an edgeedge with one Br(7)Ba5 trigonal bipyramid, and  an edgeedge with one Br(6)Ba4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-58°. In the seventh Br site, Br(7) is bonded to one Ba(3), one Ba(4), one Ba(6), and two equivalent Ba(5) atoms to form distorted BrBa5 trigonal bipyramids that share  a cornercorner with one Br(1)Ba6 octahedra, corners with two equivalent Br(2)Ba6 octahedra, corners with two equivalent Br(6)Ba4 trigonal pyramids,  an edgeedge with one Br(2)Ba6 octahedra,  an edgeedge with one Br(7)Ba5 trigonal bipyramid, and  an edgeedge with one Br(6)Ba4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-56°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3B(BrO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.401
_cell_length_b   9.446
_cell_length_c   13.191
_cell_angle_alpha   92.566
_cell_angle_beta   98.297
_cell_angle_gamma   116.179
_symmetry_Int_Tables_number   1
_cell_volume   1032.521
_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
  Ba  Ba0  1  0.640  0.004  0.894  1.0
  Ba  Ba1  1  0.360  0.996  0.106  1.0
  Ba  Ba2  1  0.755  0.576  0.979  1.0
  Ba  Ba3  1  0.245  0.424  0.021  1.0
  Ba  Ba4  1  0.382  0.527  0.751  1.0
  Ba  Ba5  1  0.618  0.473  0.249  1.0
  Ba  Ba6  1  0.725  0.951  0.576  1.0
  Ba  Ba7  1  0.275  0.049  0.424  1.0
  Ba  Ba8  1  0.839  0.512  0.643  1.0
  Ba  Ba9  1  0.161  0.488  0.357  1.0
  Ba  Ba10  1  0.173  0.010  0.766  1.0
  Ba  Ba11  1  0.827  0.990  0.234  1.0
  B  B12  1  0.737  0.741  0.741  1.0
  B  B13  1  0.263  0.259  0.259  1.0
  B  B14  1  0.423  0.242  0.948  1.0
  B  B15  1  0.577  0.758  0.052  1.0
  Br  Br16  1  0.000  0.000  0.000  1.0
  Br  Br17  1  0.500  0.500  0.500  1.0
  Br  Br18  1  0.947  0.264  0.791  1.0
  Br  Br19  1  0.053  0.736  0.209  1.0
  Br  Br20  1  0.522  0.149  0.657  1.0
  Br  Br21  1  0.478  0.851  0.343  1.0
  Br  Br22  1  0.863  0.312  0.107  1.0
  Br  Br23  1  0.137  0.688  0.893  1.0
  Br  Br24  1  0.116  0.209  0.574  1.0
  Br  Br25  1  0.884  0.791  0.426  1.0
  Br  Br26  1  0.212  0.713  0.589  1.0
  Br  Br27  1  0.788  0.287  0.411  1.0
  O  O28  1  0.698  0.595  0.780  1.0
  O  O29  1  0.302  0.405  0.220  1.0
  O  O30  1  0.870  0.806  0.692  1.0
  O  O31  1  0.130  0.194  0.308  1.0
  O  O32  1  0.421  0.097  0.923  1.0
  O  O33  1  0.579  0.903  0.077  1.0
  O  O34  1  0.350  0.303  0.874  1.0
  O  O35  1  0.650  0.697  0.126  1.0
  O  O36  1  0.516  0.678  0.952  1.0
  O  O37  1  0.484  0.322  0.048  1.0
  O  O38  1  0.634  0.811  0.740  1.0
  O  O39  1  0.366  0.189  0.260  1.0
[/CIF]
.
The material structure described by Ba3BO3Br3 crystallizes in the triclinic P-1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(3), one Br(1), one Br(3), one Br(4), and one Br(5) atom. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), two equivalent O(5), one Br(1), one Br(3), and two equivalent Br(5) atoms. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), one O(6), one Br(2), one Br(3), one Br(5), one Br(6), and one Br(7) atom. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(2), one O(6), one Br(2), one Br(3), one Br(7), two equivalent Br(4), and two equivalent Br(6) atoms. In the fifth Ba site, Ba(5) is bonded in a 2-coordinate geometry to one O(1), one O(2), one Br(2), one Br(3), one Br(4), one Br(5), and two equivalent Br(7) atoms. In the sixth Ba site, Ba(6) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(4), one Br(1), one Br(3), one Br(4), one Br(5), one Br(6), and one Br(7) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(5), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(5), one Ba(6), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(6), two equivalent Ba(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(6), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), and one B(1) atom. There are seven inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(6) atoms to form BrBa6 octahedra that share corners with two equivalent Br(7)Ba5 trigonal bipyramids and corners with two equivalent Br(6)Ba4 trigonal pyramids. In the second Br site, Br(2) is bonded to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Ba(5) atoms to form distorted BrBa6 octahedra that share corners with four equivalent Br(7)Ba5 trigonal bipyramids, corners with two equivalent Br(6)Ba4 trigonal pyramids, edges with two equivalent Br(7)Ba5 trigonal bipyramids, and edges with two equivalent Br(6)Ba4 trigonal pyramids. In the third Br site, Br(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(5), and one Ba(6) atom. In the fourth Br site, Br(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(5), one Ba(6), and two equivalent Ba(4) atoms. In the fifth Br site, Br(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(5), one Ba(6), and two equivalent Ba(2) atoms. In the sixth Br site, Br(6) is bonded to one Ba(3), one Ba(6), and two equivalent Ba(4) atoms to form distorted BrBa4 trigonal pyramids that share  a cornercorner with one Br(1)Ba6 octahedra,  a cornercorner with one Br(2)Ba6 octahedra, corners with two equivalent Br(7)Ba5 trigonal bipyramids,  an edgeedge with one Br(2)Ba6 octahedra,  an edgeedge with one Br(7)Ba5 trigonal bipyramid, and  an edgeedge with one Br(6)Ba4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-58°. In the seventh Br site, Br(7) is bonded to one Ba(3), one Ba(4), one Ba(6), and two equivalent Ba(5) atoms to form distorted BrBa5 trigonal bipyramids that share  a cornercorner with one Br(1)Ba6 octahedra, corners with two equivalent Br(2)Ba6 octahedra, corners with two equivalent Br(6)Ba4 trigonal pyramids,  an edgeedge with one Br(2)Ba6 octahedra,  an edgeedge with one Br(7)Ba5 trigonal bipyramid, and  an edgeedge with one Br(6)Ba4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-56°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3B(BrO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.401
_cell_length_b   9.446
_cell_length_c   13.191
_cell_angle_alpha   92.566
_cell_angle_beta   98.297
_cell_angle_gamma   116.179
_symmetry_Int_Tables_number   1
_cell_volume   1032.521
_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
  Ba  Ba0  1  0.640  0.004  0.894  1.0
  Ba  Ba1  1  0.360  0.996  0.106  1.0
  Ba  Ba2  1  0.755  0.576  0.979  1.0
  Ba  Ba3  1  0.245  0.424  0.021  1.0
  Ba  Ba4  1  0.382  0.527  0.751  1.0
  Ba  Ba5  1  0.618  0.473  0.249  1.0
  Ba  Ba6  1  0.725  0.951  0.576  1.0
  Ba  Ba7  1  0.275  0.049  0.424  1.0
  Ba  Ba8  1  0.839  0.512  0.643  1.0
  Ba  Ba9  1  0.161  0.488  0.357  1.0
  Ba  Ba10  1  0.173  0.010  0.766  1.0
  Ba  Ba11  1  0.827  0.990  0.234  1.0
  B  B12  1  0.737  0.741  0.741  1.0
  B  B13  1  0.263  0.259  0.259  1.0
  B  B14  1  0.423  0.242  0.948  1.0
  B  B15  1  0.577  0.758  0.052  1.0
  Br  Br16  1  0.000  0.000  0.000  1.0
  Br  Br17  1  0.500  0.500  0.500  1.0
  Br  Br18  1  0.947  0.264  0.791  1.0
  Br  Br19  1  0.053  0.736  0.209  1.0
  Br  Br20  1  0.522  0.149  0.657  1.0
  Br  Br21  1  0.478  0.851  0.343  1.0
  Br  Br22  1  0.863  0.312  0.107  1.0
  Br  Br23  1  0.137  0.688  0.893  1.0
  Br  Br24  1  0.116  0.209  0.574  1.0
  Br  Br25  1  0.884  0.791  0.426  1.0
  Br  Br26  1  0.212  0.713  0.589  1.0
  Br  Br27  1  0.788  0.287  0.411  1.0
  O  O28  1  0.698  0.595  0.780  1.0
  O  O29  1  0.302  0.405  0.220  1.0
  O  O30  1  0.870  0.806  0.692  1.0
  O  O31  1  0.130  0.194  0.308  1.0
  O  O32  1  0.421  0.097  0.923  1.0
  O  O33  1  0.579  0.903  0.077  1.0
  O  O34  1  0.350  0.303  0.874  1.0
  O  O35  1  0.650  0.697  0.126  1.0
  O  O36  1  0.516  0.678  0.952  1.0
  O  O37  1  0.484  0.322  0.048  1.0
  O  O38  1  0.634  0.811  0.740  1.0
  O  O39  1  0.366  0.189  0.260  1.0
[/CIF]
.