The compound described by Ba5Re3O16 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 9-coordinate geometry to three equivalent O(4) and six equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(3), three equivalent O(2), and four equivalent O(4) atoms. Re(1) is bonded in a distorted trigonal bipyramidal geometry to one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Ba(1), two equivalent Ba(2), and one Re(1) atom to form a mixture of distorted corner and edge-sharing OBa3Re tetrahedra. In the second O site, O(1) is bonded in a trigonal planar geometry to three equivalent Ba(2) atoms. In the third O site, O(2) is bonded in a single-bond geometry to three equivalent Ba(2) and one Re(1) atom. In the fourth O site, O(3) is bonded to one Ba(2), two equivalent Ba(1), and one Re(1) atom to form a mixture of distorted corner and edge-sharing OBa3Re tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Re3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.079
_cell_length_b   11.079
_cell_length_c   7.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   846.489
_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  0.503  1.0
  Ba  Ba1  1  0.333  0.667  0.503  1.0
  Ba  Ba2  1  0.333  0.667  0.003  1.0
  Ba  Ba3  1  0.667  0.333  0.003  1.0
  Ba  Ba4  1  0.260  0.260  0.240  1.0
  Ba  Ba5  1  0.740  0.000  0.240  1.0
  Ba  Ba6  1  0.000  0.740  0.240  1.0
  Ba  Ba7  1  0.740  0.740  0.740  1.0
  Ba  Ba8  1  0.260  0.000  0.740  1.0
  Ba  Ba9  1  0.000  0.260  0.740  1.0
  Re  Re10  1  0.390  0.390  0.795  1.0
  Re  Re11  1  0.610  0.000  0.795  1.0
  Re  Re12  1  0.000  0.610  0.795  1.0
  Re  Re13  1  0.610  0.610  0.295  1.0
  Re  Re14  1  0.390  0.000  0.295  1.0
  Re  Re15  1  0.000  0.390  0.295  1.0
  O  O16  1  0.000  0.000  0.179  1.0
  O  O17  1  0.000  0.000  0.679  1.0
  O  O18  1  0.297  0.297  0.616  1.0
  O  O19  1  0.703  0.000  0.616  1.0
  O  O20  1  0.000  0.703  0.616  1.0
  O  O21  1  0.703  0.703  0.116  1.0
  O  O22  1  0.297  0.000  0.116  1.0
  O  O23  1  0.000  0.297  0.116  1.0
  O  O24  1  0.577  0.446  0.759  1.0
  O  O25  1  0.554  0.131  0.759  1.0
  O  O26  1  0.869  0.423  0.759  1.0
  O  O27  1  0.446  0.577  0.759  1.0
  O  O28  1  0.131  0.554  0.759  1.0
  O  O29  1  0.423  0.869  0.759  1.0
  O  O30  1  0.423  0.554  0.259  1.0
  O  O31  1  0.446  0.869  0.259  1.0
  O  O32  1  0.131  0.577  0.259  1.0
  O  O33  1  0.554  0.423  0.259  1.0
  O  O34  1  0.869  0.446  0.259  1.0
  O  O35  1  0.577  0.131  0.259  1.0
  O  O36  1  0.386  0.254  0.935  1.0
  O  O37  1  0.746  0.131  0.935  1.0
  O  O38  1  0.869  0.614  0.935  1.0
  O  O39  1  0.254  0.386  0.935  1.0
  O  O40  1  0.131  0.746  0.935  1.0
  O  O41  1  0.614  0.869  0.935  1.0
  O  O42  1  0.614  0.746  0.435  1.0
  O  O43  1  0.254  0.869  0.435  1.0
  O  O44  1  0.131  0.386  0.435  1.0
  O  O45  1  0.746  0.614  0.435  1.0
  O  O46  1  0.869  0.254  0.435  1.0
  O  O47  1  0.386  0.131  0.435  1.0
[/CIF]
.
The compound described by Ba5Re3O16 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 9-coordinate geometry to three equivalent O(4) and six equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(3), three equivalent O(2), and four equivalent O(4) atoms. Re(1) is bonded in a distorted trigonal bipyramidal geometry to one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Ba(1), two equivalent Ba(2), and one Re(1) atom to form a mixture of distorted corner and edge-sharing OBa3Re tetrahedra. In the second O site, O(1) is bonded in a trigonal planar geometry to three equivalent Ba(2) atoms. In the third O site, O(2) is bonded in a single-bond geometry to three equivalent Ba(2) and one Re(1) atom. In the fourth O site, O(3) is bonded to one Ba(2), two equivalent Ba(1), and one Re(1) atom to form a mixture of distorted corner and edge-sharing OBa3Re tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Re3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.079
_cell_length_b   11.079
_cell_length_c   7.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   846.489
_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  0.503  1.0
  Ba  Ba1  1  0.333  0.667  0.503  1.0
  Ba  Ba2  1  0.333  0.667  0.003  1.0
  Ba  Ba3  1  0.667  0.333  0.003  1.0
  Ba  Ba4  1  0.260  0.260  0.240  1.0
  Ba  Ba5  1  0.740  0.000  0.240  1.0
  Ba  Ba6  1  0.000  0.740  0.240  1.0
  Ba  Ba7  1  0.740  0.740  0.740  1.0
  Ba  Ba8  1  0.260  0.000  0.740  1.0
  Ba  Ba9  1  0.000  0.260  0.740  1.0
  Re  Re10  1  0.390  0.390  0.795  1.0
  Re  Re11  1  0.610  0.000  0.795  1.0
  Re  Re12  1  0.000  0.610  0.795  1.0
  Re  Re13  1  0.610  0.610  0.295  1.0
  Re  Re14  1  0.390  0.000  0.295  1.0
  Re  Re15  1  0.000  0.390  0.295  1.0
  O  O16  1  0.000  0.000  0.179  1.0
  O  O17  1  0.000  0.000  0.679  1.0
  O  O18  1  0.297  0.297  0.616  1.0
  O  O19  1  0.703  0.000  0.616  1.0
  O  O20  1  0.000  0.703  0.616  1.0
  O  O21  1  0.703  0.703  0.116  1.0
  O  O22  1  0.297  0.000  0.116  1.0
  O  O23  1  0.000  0.297  0.116  1.0
  O  O24  1  0.577  0.446  0.759  1.0
  O  O25  1  0.554  0.131  0.759  1.0
  O  O26  1  0.869  0.423  0.759  1.0
  O  O27  1  0.446  0.577  0.759  1.0
  O  O28  1  0.131  0.554  0.759  1.0
  O  O29  1  0.423  0.869  0.759  1.0
  O  O30  1  0.423  0.554  0.259  1.0
  O  O31  1  0.446  0.869  0.259  1.0
  O  O32  1  0.131  0.577  0.259  1.0
  O  O33  1  0.554  0.423  0.259  1.0
  O  O34  1  0.869  0.446  0.259  1.0
  O  O35  1  0.577  0.131  0.259  1.0
  O  O36  1  0.386  0.254  0.935  1.0
  O  O37  1  0.746  0.131  0.935  1.0
  O  O38  1  0.869  0.614  0.935  1.0
  O  O39  1  0.254  0.386  0.935  1.0
  O  O40  1  0.131  0.746  0.935  1.0
  O  O41  1  0.614  0.869  0.935  1.0
  O  O42  1  0.614  0.746  0.435  1.0
  O  O43  1  0.254  0.869  0.435  1.0
  O  O44  1  0.131  0.386  0.435  1.0
  O  O45  1  0.746  0.614  0.435  1.0
  O  O46  1  0.869  0.254  0.435  1.0
  O  O47  1  0.386  0.131  0.435  1.0
[/CIF]
.