The compound described by Ba4OI6 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 distorted single-bond geometry to one O(1), three equivalent I(1), and four equivalent I(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one O(1), three equivalent I(1), and three equivalent I(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 I(1)Ba4 trigonal pyramids and edges with three equivalent I(1)Ba4 trigonal pyramids. There are two inequivalent I sites. In the first I site, I(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form distorted IBa4 trigonal pyramids that share corners with two equivalent O(1)Ba4 tetrahedra, corners with eight equivalent I(1)Ba4 trigonal pyramids, and  an edgeedge with one O(1)Ba4 tetrahedra. In the second I site, I(2) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_Ba4I6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.028
_cell_length_b   11.029
_cell_length_c   8.566
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   902.256
_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  0.796  0.591  0.129  1.0
  Ba  Ba1  1  0.204  0.796  0.629  1.0
  Ba  Ba2  1  0.591  0.796  0.629  1.0
  Ba  Ba3  1  0.409  0.204  0.129  1.0
  Ba  Ba4  1  0.796  0.204  0.129  1.0
  Ba  Ba5  1  0.204  0.409  0.629  1.0
  Ba  Ba6  1  0.667  0.333  0.523  1.0
  Ba  Ba7  1  0.333  0.667  0.023  1.0
  I  I8  1  0.861  0.723  0.513  1.0
  I  I9  1  0.139  0.861  0.013  1.0
  I  I10  1  0.723  0.861  0.013  1.0
  I  I11  1  0.277  0.139  0.513  1.0
  I  I12  1  0.861  0.139  0.513  1.0
  I  I13  1  0.139  0.277  0.013  1.0
  I  I14  1  0.533  0.467  0.826  1.0
  I  I15  1  0.066  0.533  0.326  1.0
  I  I16  1  0.467  0.934  0.326  1.0
  I  I17  1  0.533  0.066  0.826  1.0
  I  I18  1  0.934  0.467  0.826  1.0
  I  I19  1  0.467  0.533  0.326  1.0
  O  O20  1  0.667  0.333  0.223  1.0
  O  O21  1  0.333  0.667  0.723  1.0
[/CIF]
.
The compound described by Ba4OI6 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 distorted single-bond geometry to one O(1), three equivalent I(1), and four equivalent I(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one O(1), three equivalent I(1), and three equivalent I(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 I(1)Ba4 trigonal pyramids and edges with three equivalent I(1)Ba4 trigonal pyramids. There are two inequivalent I sites. In the first I site, I(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form distorted IBa4 trigonal pyramids that share corners with two equivalent O(1)Ba4 tetrahedra, corners with eight equivalent I(1)Ba4 trigonal pyramids, and  an edgeedge with one O(1)Ba4 tetrahedra. In the second I site, I(2) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_Ba4I6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.028
_cell_length_b   11.029
_cell_length_c   8.566
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   902.256
_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  0.796  0.591  0.129  1.0
  Ba  Ba1  1  0.204  0.796  0.629  1.0
  Ba  Ba2  1  0.591  0.796  0.629  1.0
  Ba  Ba3  1  0.409  0.204  0.129  1.0
  Ba  Ba4  1  0.796  0.204  0.129  1.0
  Ba  Ba5  1  0.204  0.409  0.629  1.0
  Ba  Ba6  1  0.667  0.333  0.523  1.0
  Ba  Ba7  1  0.333  0.667  0.023  1.0
  I  I8  1  0.861  0.723  0.513  1.0
  I  I9  1  0.139  0.861  0.013  1.0
  I  I10  1  0.723  0.861  0.013  1.0
  I  I11  1  0.277  0.139  0.513  1.0
  I  I12  1  0.861  0.139  0.513  1.0
  I  I13  1  0.139  0.277  0.013  1.0
  I  I14  1  0.533  0.467  0.826  1.0
  I  I15  1  0.066  0.533  0.326  1.0
  I  I16  1  0.467  0.934  0.326  1.0
  I  I17  1  0.533  0.066  0.826  1.0
  I  I18  1  0.934  0.467  0.826  1.0
  I  I19  1  0.467  0.533  0.326  1.0
  O  O20  1  0.667  0.333  0.223  1.0
  O  O21  1  0.333  0.667  0.723  1.0
[/CIF]
.