The crystal structure described by Ba5Re3O15I crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent O(2), three equivalent O(1), four equivalent O(3), and two equivalent I(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(2) atoms. Re(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Ba(2), two equivalent Ba(1), and one Re(1) atom to form distorted OBa3Re tetrahedra that share corners with two equivalent I(1)Ba6 octahedra, corners with six equivalent O(2)Ba3Re tetrahedra, corners with seven equivalent O(3)Ba3Re tetrahedra,  an edgeedge with one I(1)Ba6 octahedra,  an edgeedge with one O(3)Ba3Re tetrahedra, and edges with three equivalent O(2)Ba3Re tetrahedra. The corner-sharing octahedral tilt angles range from 51-75°. In the second O site, O(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one Re(1) atom. In the third O site, O(2) is bonded to one Ba(1), two equivalent Ba(2), and one Re(1) atom to form distorted OBa3Re tetrahedra that share corners with two equivalent I(1)Ba6 octahedra, corners with six equivalent O(2)Ba3Re tetrahedra, corners with six equivalent O(3)Ba3Re tetrahedra, edges with three equivalent O(2)Ba3Re tetrahedra, and edges with three equivalent O(3)Ba3Re tetrahedra. The corner-sharing octahedral tilt angles range from 41-43°. I(1) is bonded to six equivalent Ba(1) atoms to form IBa6 octahedra that share corners with twelve equivalent O(2)Ba3Re tetrahedra, corners with twelve equivalent O(3)Ba3Re tetrahedra, edges with six equivalent O(3)Ba3Re tetrahedra, and faces with two equivalent I(1)Ba6 octahedra. is represented by the CIF card [CIF]
data_Ba5Re3IO15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.230
_cell_length_b   11.230
_cell_length_c   7.993
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   872.882
_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  0.273  0.273  0.769  1.0
  Ba  Ba1  1  0.000  0.727  0.769  1.0
  Ba  Ba2  1  0.727  0.727  0.269  1.0
  Ba  Ba3  1  0.000  0.273  0.269  1.0
  Ba  Ba4  1  0.727  0.000  0.769  1.0
  Ba  Ba5  1  0.273  0.000  0.269  1.0
  Ba  Ba6  1  0.667  0.333  0.529  1.0
  Ba  Ba7  1  0.333  0.667  0.029  1.0
  Ba  Ba8  1  0.667  0.333  0.029  1.0
  Ba  Ba9  1  0.333  0.667  0.529  1.0
  Re  Re10  1  0.609  0.609  0.825  1.0
  Re  Re11  1  0.000  0.391  0.825  1.0
  Re  Re12  1  0.391  0.391  0.325  1.0
  Re  Re13  1  0.000  0.609  0.325  1.0
  Re  Re14  1  0.391  0.000  0.825  1.0
  Re  Re15  1  0.609  0.000  0.325  1.0
  I  I16  1  0.000  0.000  0.004  1.0
  I  I17  1  0.000  0.000  0.504  1.0
  O  O18  1  0.701  0.701  0.647  1.0
  O  O19  1  0.000  0.299  0.647  1.0
  O  O20  1  0.299  0.299  0.147  1.0
  O  O21  1  0.000  0.701  0.147  1.0
  O  O22  1  0.299  0.000  0.647  1.0
  O  O23  1  0.701  0.000  0.147  1.0
  O  O24  1  0.870  0.446  0.786  1.0
  O  O25  1  0.576  0.130  0.786  1.0
  O  O26  1  0.130  0.554  0.286  1.0
  O  O27  1  0.576  0.446  0.286  1.0
  O  O28  1  0.554  0.424  0.786  1.0
  O  O29  1  0.424  0.870  0.286  1.0
  O  O30  1  0.554  0.130  0.286  1.0
  O  O31  1  0.424  0.554  0.786  1.0
  O  O32  1  0.446  0.576  0.286  1.0
  O  O33  1  0.446  0.870  0.786  1.0
  O  O34  1  0.870  0.424  0.286  1.0
  O  O35  1  0.130  0.576  0.786  1.0
  O  O36  1  0.869  0.259  0.965  1.0
  O  O37  1  0.390  0.131  0.965  1.0
  O  O38  1  0.131  0.741  0.465  1.0
  O  O39  1  0.390  0.259  0.465  1.0
  O  O40  1  0.741  0.610  0.965  1.0
  O  O41  1  0.610  0.869  0.465  1.0
  O  O42  1  0.741  0.131  0.465  1.0
  O  O43  1  0.610  0.741  0.965  1.0
  O  O44  1  0.259  0.390  0.465  1.0
  O  O45  1  0.259  0.869  0.965  1.0
  O  O46  1  0.869  0.610  0.465  1.0
  O  O47  1  0.131  0.390  0.965  1.0
[/CIF]
.
The crystal structure described by Ba5Re3O15I crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent O(2), three equivalent O(1), four equivalent O(3), and two equivalent I(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(2) atoms. Re(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Ba(2), two equivalent Ba(1), and one Re(1) atom to form distorted OBa3Re tetrahedra that share corners with two equivalent I(1)Ba6 octahedra, corners with six equivalent O(2)Ba3Re tetrahedra, corners with seven equivalent O(3)Ba3Re tetrahedra,  an edgeedge with one I(1)Ba6 octahedra,  an edgeedge with one O(3)Ba3Re tetrahedra, and edges with three equivalent O(2)Ba3Re tetrahedra. The corner-sharing octahedral tilt angles range from 51-75°. In the second O site, O(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one Re(1) atom. In the third O site, O(2) is bonded to one Ba(1), two equivalent Ba(2), and one Re(1) atom to form distorted OBa3Re tetrahedra that share corners with two equivalent I(1)Ba6 octahedra, corners with six equivalent O(2)Ba3Re tetrahedra, corners with six equivalent O(3)Ba3Re tetrahedra, edges with three equivalent O(2)Ba3Re tetrahedra, and edges with three equivalent O(3)Ba3Re tetrahedra. The corner-sharing octahedral tilt angles range from 41-43°. I(1) is bonded to six equivalent Ba(1) atoms to form IBa6 octahedra that share corners with twelve equivalent O(2)Ba3Re tetrahedra, corners with twelve equivalent O(3)Ba3Re tetrahedra, edges with six equivalent O(3)Ba3Re tetrahedra, and faces with two equivalent I(1)Ba6 octahedra. is represented by the CIF card [CIF]
data_Ba5Re3IO15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.230
_cell_length_b   11.230
_cell_length_c   7.993
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   872.882
_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  0.273  0.273  0.769  1.0
  Ba  Ba1  1  0.000  0.727  0.769  1.0
  Ba  Ba2  1  0.727  0.727  0.269  1.0
  Ba  Ba3  1  0.000  0.273  0.269  1.0
  Ba  Ba4  1  0.727  0.000  0.769  1.0
  Ba  Ba5  1  0.273  0.000  0.269  1.0
  Ba  Ba6  1  0.667  0.333  0.529  1.0
  Ba  Ba7  1  0.333  0.667  0.029  1.0
  Ba  Ba8  1  0.667  0.333  0.029  1.0
  Ba  Ba9  1  0.333  0.667  0.529  1.0
  Re  Re10  1  0.609  0.609  0.825  1.0
  Re  Re11  1  0.000  0.391  0.825  1.0
  Re  Re12  1  0.391  0.391  0.325  1.0
  Re  Re13  1  0.000  0.609  0.325  1.0
  Re  Re14  1  0.391  0.000  0.825  1.0
  Re  Re15  1  0.609  0.000  0.325  1.0
  I  I16  1  0.000  0.000  0.004  1.0
  I  I17  1  0.000  0.000  0.504  1.0
  O  O18  1  0.701  0.701  0.647  1.0
  O  O19  1  0.000  0.299  0.647  1.0
  O  O20  1  0.299  0.299  0.147  1.0
  O  O21  1  0.000  0.701  0.147  1.0
  O  O22  1  0.299  0.000  0.647  1.0
  O  O23  1  0.701  0.000  0.147  1.0
  O  O24  1  0.870  0.446  0.786  1.0
  O  O25  1  0.576  0.130  0.786  1.0
  O  O26  1  0.130  0.554  0.286  1.0
  O  O27  1  0.576  0.446  0.286  1.0
  O  O28  1  0.554  0.424  0.786  1.0
  O  O29  1  0.424  0.870  0.286  1.0
  O  O30  1  0.554  0.130  0.286  1.0
  O  O31  1  0.424  0.554  0.786  1.0
  O  O32  1  0.446  0.576  0.286  1.0
  O  O33  1  0.446  0.870  0.786  1.0
  O  O34  1  0.870  0.424  0.286  1.0
  O  O35  1  0.130  0.576  0.786  1.0
  O  O36  1  0.869  0.259  0.965  1.0
  O  O37  1  0.390  0.131  0.965  1.0
  O  O38  1  0.131  0.741  0.465  1.0
  O  O39  1  0.390  0.259  0.465  1.0
  O  O40  1  0.741  0.610  0.965  1.0
  O  O41  1  0.610  0.869  0.465  1.0
  O  O42  1  0.741  0.131  0.465  1.0
  O  O43  1  0.610  0.741  0.965  1.0
  O  O44  1  0.259  0.390  0.465  1.0
  O  O45  1  0.259  0.869  0.965  1.0
  O  O46  1  0.869  0.610  0.465  1.0
  O  O47  1  0.131  0.390  0.965  1.0
[/CIF]
.