The material structure described by Ba4OBr6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent Br(1), and four equivalent Br(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one O(1), three equivalent Br(1), and six equivalent Br(2) atoms. O(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with six equivalent Br(1)Ba4 tetrahedra and edges with three equivalent Br(1)Ba4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba4 tetrahedra, and  an edgeedge with one O(1)Ba4 tetrahedra. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Ba(2) and four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_Ba4Br6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.452
_cell_length_b   10.452
_cell_length_c   7.991
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   755.987
_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  0.199  0.801  0.000  1.0
  Ba  Ba1  1  0.333  0.667  0.419  1.0
  Ba  Ba2  1  0.602  0.801  0.000  1.0
  Ba  Ba3  1  0.801  0.199  0.500  1.0
  Ba  Ba4  1  0.398  0.199  0.500  1.0
  Ba  Ba5  1  0.801  0.602  0.500  1.0
  Ba  Ba6  1  0.667  0.333  0.919  1.0
  Ba  Ba7  1  0.199  0.398  0.000  1.0
  Br  Br8  1  0.715  0.857  0.393  1.0
  Br  Br9  1  0.531  0.469  0.209  1.0
  Br  Br10  1  0.143  0.285  0.393  1.0
  Br  Br11  1  0.285  0.143  0.893  1.0
  Br  Br12  1  0.857  0.715  0.893  1.0
  Br  Br13  1  0.857  0.143  0.893  1.0
  Br  Br14  1  0.061  0.531  0.709  1.0
  Br  Br15  1  0.469  0.939  0.709  1.0
  Br  Br16  1  0.143  0.857  0.393  1.0
  Br  Br17  1  0.531  0.061  0.209  1.0
  Br  Br18  1  0.469  0.531  0.709  1.0
  Br  Br19  1  0.939  0.469  0.209  1.0
  O  O20  1  0.333  0.667  0.100  1.0
  O  O21  1  0.667  0.333  0.600  1.0
[/CIF]
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The material structure described by Ba4OBr6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent Br(1), and four equivalent Br(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one O(1), three equivalent Br(1), and six equivalent Br(2) atoms. O(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with six equivalent Br(1)Ba4 tetrahedra and edges with three equivalent Br(1)Ba4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba4 tetrahedra, and  an edgeedge with one O(1)Ba4 tetrahedra. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Ba(2) and four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_Ba4Br6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.452
_cell_length_b   10.452
_cell_length_c   7.991
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   755.987
_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  0.199  0.801  0.000  1.0
  Ba  Ba1  1  0.333  0.667  0.419  1.0
  Ba  Ba2  1  0.602  0.801  0.000  1.0
  Ba  Ba3  1  0.801  0.199  0.500  1.0
  Ba  Ba4  1  0.398  0.199  0.500  1.0
  Ba  Ba5  1  0.801  0.602  0.500  1.0
  Ba  Ba6  1  0.667  0.333  0.919  1.0
  Ba  Ba7  1  0.199  0.398  0.000  1.0
  Br  Br8  1  0.715  0.857  0.393  1.0
  Br  Br9  1  0.531  0.469  0.209  1.0
  Br  Br10  1  0.143  0.285  0.393  1.0
  Br  Br11  1  0.285  0.143  0.893  1.0
  Br  Br12  1  0.857  0.715  0.893  1.0
  Br  Br13  1  0.857  0.143  0.893  1.0
  Br  Br14  1  0.061  0.531  0.709  1.0
  Br  Br15  1  0.469  0.939  0.709  1.0
  Br  Br16  1  0.143  0.857  0.393  1.0
  Br  Br17  1  0.531  0.061  0.209  1.0
  Br  Br18  1  0.469  0.531  0.709  1.0
  Br  Br19  1  0.939  0.469  0.209  1.0
  O  O20  1  0.333  0.667  0.100  1.0
  O  O21  1  0.667  0.333  0.600  1.0
[/CIF]
.