The compound described by Ba4OBr6 crystallizes in the tetragonal P4_2/nmc space group. Ba(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent Br(2), and four equivalent Br(1) atoms. O(1) is bonded to four equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with eight equivalent Br(1)Ba4 tetrahedra, corners with eight equivalent Br(2)Ba4 tetrahedra, and edges with four equivalent Br(1)Ba4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Ba(1) atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with four equivalent Br(2)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba4 tetrahedra,  an edgeedge with one O(1)Ba4 tetrahedra, edges with two equivalent Br(1)Ba4 tetrahedra, and edges with two equivalent Br(2)Ba4 tetrahedra. In the second Br site, Br(2) is bonded to four equivalent Ba(1) atoms to form BrBa4 tetrahedra that share corners with four equivalent O(1)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba4 tetrahedra, edges with two equivalent Br(2)Ba4 tetrahedra, and edges with four equivalent Br(1)Ba4 tetrahedra. is represented by the CIF file [CIF]
data_Ba4Br6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.219
_cell_length_b   10.219
_cell_length_c   7.724
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   806.659
_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  0.000  0.232  0.336  1.0
  Ba  Ba1  1  0.732  0.500  0.836  1.0
  Ba  Ba2  1  0.268  0.500  0.836  1.0
  Ba  Ba3  1  0.000  0.768  0.336  1.0
  Ba  Ba4  1  0.500  0.732  0.164  1.0
  Ba  Ba5  1  0.232  0.000  0.664  1.0
  Ba  Ba6  1  0.768  0.000  0.664  1.0
  Ba  Ba7  1  0.500  0.268  0.164  1.0
  Br  Br8  1  0.705  0.295  0.500  1.0
  Br  Br9  1  0.295  0.295  0.500  1.0
  Br  Br10  1  0.000  0.500  0.089  1.0
  Br  Br11  1  0.000  0.500  0.589  1.0
  Br  Br12  1  0.295  0.705  0.500  1.0
  Br  Br13  1  0.705  0.705  0.500  1.0
  Br  Br14  1  0.795  0.795  0.000  1.0
  Br  Br15  1  0.205  0.795  0.000  1.0
  Br  Br16  1  0.500  0.000  0.911  1.0
  Br  Br17  1  0.500  0.000  0.411  1.0
  Br  Br18  1  0.795  0.205  0.000  1.0
  Br  Br19  1  0.205  0.205  0.000  1.0
  O  O20  1  0.500  0.500  0.000  1.0
  O  O21  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by Ba4OBr6 crystallizes in the tetragonal P4_2/nmc space group. Ba(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent Br(2), and four equivalent Br(1) atoms. O(1) is bonded to four equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with eight equivalent Br(1)Ba4 tetrahedra, corners with eight equivalent Br(2)Ba4 tetrahedra, and edges with four equivalent Br(1)Ba4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Ba(1) atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with four equivalent Br(2)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba4 tetrahedra,  an edgeedge with one O(1)Ba4 tetrahedra, edges with two equivalent Br(1)Ba4 tetrahedra, and edges with two equivalent Br(2)Ba4 tetrahedra. In the second Br site, Br(2) is bonded to four equivalent Ba(1) atoms to form BrBa4 tetrahedra that share corners with four equivalent O(1)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba4 tetrahedra, edges with two equivalent Br(2)Ba4 tetrahedra, and edges with four equivalent Br(1)Ba4 tetrahedra. is represented by the CIF file [CIF]
data_Ba4Br6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.219
_cell_length_b   10.219
_cell_length_c   7.724
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   806.659
_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  0.000  0.232  0.336  1.0
  Ba  Ba1  1  0.732  0.500  0.836  1.0
  Ba  Ba2  1  0.268  0.500  0.836  1.0
  Ba  Ba3  1  0.000  0.768  0.336  1.0
  Ba  Ba4  1  0.500  0.732  0.164  1.0
  Ba  Ba5  1  0.232  0.000  0.664  1.0
  Ba  Ba6  1  0.768  0.000  0.664  1.0
  Ba  Ba7  1  0.500  0.268  0.164  1.0
  Br  Br8  1  0.705  0.295  0.500  1.0
  Br  Br9  1  0.295  0.295  0.500  1.0
  Br  Br10  1  0.000  0.500  0.089  1.0
  Br  Br11  1  0.000  0.500  0.589  1.0
  Br  Br12  1  0.295  0.705  0.500  1.0
  Br  Br13  1  0.705  0.705  0.500  1.0
  Br  Br14  1  0.795  0.795  0.000  1.0
  Br  Br15  1  0.205  0.795  0.000  1.0
  Br  Br16  1  0.500  0.000  0.911  1.0
  Br  Br17  1  0.500  0.000  0.411  1.0
  Br  Br18  1  0.795  0.205  0.000  1.0
  Br  Br19  1  0.205  0.205  0.000  1.0
  O  O20  1  0.500  0.500  0.000  1.0
  O  O21  1  0.000  0.000  0.500  1.0
[/CIF]
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