The crystal structure described by Ba4OCl6 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 7-coordinate geometry to one O(1), three equivalent Cl(1), and three equivalent Cl(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. O(1) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form OBa4 tetrahedra that share corners with six equivalent Cl(2)Ba4 tetrahedra and edges with three equivalent Cl(2)Ba4 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to one Ba(1) and four equivalent Ba(2) atoms. In the second Cl site, Cl(2) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form distorted ClBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with eight equivalent Cl(2)Ba4 tetrahedra, and  an edgeedge with one O(1)Ba4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Cl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.063
_cell_length_b   10.063
_cell_length_c   7.638
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   669.831
_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  0.667  0.333  0.930  1.0
  Ba  Ba1  1  0.333  0.667  0.430  1.0
  Ba  Ba2  1  0.805  0.609  0.496  1.0
  Ba  Ba3  1  0.195  0.805  0.996  1.0
  Ba  Ba4  1  0.609  0.805  0.996  1.0
  Ba  Ba5  1  0.391  0.195  0.496  1.0
  Ba  Ba6  1  0.805  0.195  0.496  1.0
  Ba  Ba7  1  0.195  0.391  0.996  1.0
  Cl  Cl8  1  0.530  0.470  0.211  1.0
  Cl  Cl9  1  0.060  0.530  0.711  1.0
  Cl  Cl10  1  0.470  0.940  0.711  1.0
  Cl  Cl11  1  0.530  0.060  0.211  1.0
  Cl  Cl12  1  0.940  0.470  0.211  1.0
  Cl  Cl13  1  0.470  0.530  0.711  1.0
  Cl  Cl14  1  0.145  0.291  0.393  1.0
  Cl  Cl15  1  0.855  0.145  0.893  1.0
  Cl  Cl16  1  0.291  0.145  0.893  1.0
  Cl  Cl17  1  0.709  0.855  0.393  1.0
  Cl  Cl18  1  0.145  0.855  0.393  1.0
  Cl  Cl19  1  0.855  0.709  0.893  1.0
  O  O20  1  0.667  0.333  0.598  1.0
  O  O21  1  0.333  0.667  0.098  1.0
[/CIF]
.
The crystal structure described by Ba4OCl6 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 7-coordinate geometry to one O(1), three equivalent Cl(1), and three equivalent Cl(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. O(1) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form OBa4 tetrahedra that share corners with six equivalent Cl(2)Ba4 tetrahedra and edges with three equivalent Cl(2)Ba4 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to one Ba(1) and four equivalent Ba(2) atoms. In the second Cl site, Cl(2) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form distorted ClBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with eight equivalent Cl(2)Ba4 tetrahedra, and  an edgeedge with one O(1)Ba4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Cl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.063
_cell_length_b   10.063
_cell_length_c   7.638
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   669.831
_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  0.667  0.333  0.930  1.0
  Ba  Ba1  1  0.333  0.667  0.430  1.0
  Ba  Ba2  1  0.805  0.609  0.496  1.0
  Ba  Ba3  1  0.195  0.805  0.996  1.0
  Ba  Ba4  1  0.609  0.805  0.996  1.0
  Ba  Ba5  1  0.391  0.195  0.496  1.0
  Ba  Ba6  1  0.805  0.195  0.496  1.0
  Ba  Ba7  1  0.195  0.391  0.996  1.0
  Cl  Cl8  1  0.530  0.470  0.211  1.0
  Cl  Cl9  1  0.060  0.530  0.711  1.0
  Cl  Cl10  1  0.470  0.940  0.711  1.0
  Cl  Cl11  1  0.530  0.060  0.211  1.0
  Cl  Cl12  1  0.940  0.470  0.211  1.0
  Cl  Cl13  1  0.470  0.530  0.711  1.0
  Cl  Cl14  1  0.145  0.291  0.393  1.0
  Cl  Cl15  1  0.855  0.145  0.893  1.0
  Cl  Cl16  1  0.291  0.145  0.893  1.0
  Cl  Cl17  1  0.709  0.855  0.393  1.0
  Cl  Cl18  1  0.145  0.855  0.393  1.0
  Cl  Cl19  1  0.855  0.709  0.893  1.0
  O  O20  1  0.667  0.333  0.598  1.0
  O  O21  1  0.333  0.667  0.098  1.0
[/CIF]
.