The material described by Ba12MnRu5(O6Cl)4 crystallizes in the trigonal P-3m1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to three equivalent O(4), six equivalent O(1), and one Cl(1) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(3), six equivalent O(2), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to three equivalent O(2), one Cl(1), and three equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to three equivalent O(1), one Cl(2), and three equivalent Cl(1) atoms. In the fifth Ba site, Ba(5) is bonded to three equivalent O(2) and nine equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(5)O12 cuboctahedra, corners with three equivalent Ru(2)O6 octahedra, faces with three equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with three equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth Ba site, Ba(6) is bonded to three equivalent O(1) and nine equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(6)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, faces with three equivalent Ba(6)O12 cuboctahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Mn(1) is bonded to six equivalent O(3) atoms to form MnO6 octahedra that share faces with six equivalent Ba(5)O12 cuboctahedra and faces with two equivalent Ru(2)O6 octahedra. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form RuO6 octahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Ru(3)O6 octahedra. In the second Ru site, Ru(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form RuO6 octahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. In the third Ru site, Ru(3) is bonded to six equivalent O(4) atoms to form RuO6 octahedra that share faces with six equivalent Ba(6)O12 cuboctahedra and faces with two equivalent Ru(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(5), one Mn(1), and one Ru(2) atom. In the second O site, O(4) is bonded to one Ba(1), three equivalent Ba(6), one Ru(1), and one Ru(3) atom to form distorted OBa4Ru2 octahedra that share corners with eleven equivalent O(4)Ba4Ru2 octahedra,  a cornercorner with one Cl(1)Ba5 trigonal bipyramid, edges with two equivalent O(4)Ba4Ru2 octahedra, and faces with six equivalent O(4)Ba4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Ba(4), one Ba(6), two equivalent Ba(1), and one Ru(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(5), two equivalent Ba(2), and one Ru(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ba(1), one Ba(3), and three equivalent Ba(4) atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent O(4)Ba4Ru2 octahedra, corners with six equivalent Cl(1)Ba5 trigonal bipyramids, and edges with three equivalent Cl(2)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the second Cl site, Cl(2) is bonded to one Ba(2), one Ba(4), and three equivalent Ba(3) atoms to form a mixture of distorted corner and edge-sharing ClBa5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba12MnRu5(ClO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   5.917
_cell_length_c   30.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   912.780
_cell_formula_units_Z   1
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  0.333  0.667  0.893  1.0
  Ba  Ba1  1  0.333  0.667  0.395  1.0
  Ba  Ba2  1  0.667  0.333  0.605  1.0
  Ba  Ba3  1  0.667  0.333  0.107  1.0
  Ba  Ba4  1  0.333  0.667  0.682  1.0
  Ba  Ba5  1  0.333  0.667  0.182  1.0
  Ba  Ba6  1  0.667  0.333  0.818  1.0
  Ba  Ba7  1  0.667  0.333  0.318  1.0
  Ba  Ba8  1  0.333  0.667  0.538  1.0
  Ba  Ba9  1  0.333  0.667  0.040  1.0
  Ba  Ba10  1  0.667  0.333  0.960  1.0
  Ba  Ba11  1  0.667  0.333  0.462  1.0
  Mn  Mn12  1  0.000  0.000  0.500  1.0
  Ru  Ru13  1  0.000  0.000  0.912  1.0
  Ru  Ru14  1  0.000  0.000  0.411  1.0
  Ru  Ru15  1  0.000  0.000  0.589  1.0
  Ru  Ru16  1  0.000  0.000  0.088  1.0
  Ru  Ru17  1  0.000  0.000  0.000  1.0
  Cl  Cl18  1  0.333  0.667  0.789  1.0
  Cl  Cl19  1  0.333  0.667  0.289  1.0
  Cl  Cl20  1  0.667  0.333  0.711  1.0
  Cl  Cl21  1  0.667  0.333  0.211  1.0
  O  O22  1  0.318  0.159  0.880  1.0
  O  O23  1  0.321  0.161  0.380  1.0
  O  O24  1  0.841  0.682  0.880  1.0
  O  O25  1  0.839  0.679  0.380  1.0
  O  O26  1  0.841  0.159  0.880  1.0
  O  O27  1  0.839  0.161  0.380  1.0
  O  O28  1  0.679  0.839  0.620  1.0
  O  O29  1  0.682  0.841  0.120  1.0
  O  O30  1  0.161  0.321  0.620  1.0
  O  O31  1  0.159  0.318  0.120  1.0
  O  O32  1  0.161  0.839  0.620  1.0
  O  O33  1  0.159  0.841  0.120  1.0
  O  O34  1  0.297  0.149  0.540  1.0
  O  O35  1  0.309  0.155  0.041  1.0
  O  O36  1  0.851  0.703  0.540  1.0
  O  O37  1  0.845  0.691  0.041  1.0
  O  O38  1  0.851  0.149  0.540  1.0
  O  O39  1  0.845  0.155  0.041  1.0
  O  O40  1  0.691  0.845  0.959  1.0
  O  O41  1  0.703  0.851  0.460  1.0
  O  O42  1  0.155  0.309  0.959  1.0
  O  O43  1  0.149  0.297  0.460  1.0
  O  O44  1  0.155  0.845  0.959  1.0
  O  O45  1  0.149  0.851  0.460  1.0
[/CIF]
.
The material described by Ba12MnRu5(O6Cl)4 crystallizes in the trigonal P-3m1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to three equivalent O(4), six equivalent O(1), and one Cl(1) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(3), six equivalent O(2), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to three equivalent O(2), one Cl(1), and three equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to three equivalent O(1), one Cl(2), and three equivalent Cl(1) atoms. In the fifth Ba site, Ba(5) is bonded to three equivalent O(2) and nine equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(5)O12 cuboctahedra, corners with three equivalent Ru(2)O6 octahedra, faces with three equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with three equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth Ba site, Ba(6) is bonded to three equivalent O(1) and nine equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(6)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, faces with three equivalent Ba(6)O12 cuboctahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Mn(1) is bonded to six equivalent O(3) atoms to form MnO6 octahedra that share faces with six equivalent Ba(5)O12 cuboctahedra and faces with two equivalent Ru(2)O6 octahedra. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form RuO6 octahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Ru(3)O6 octahedra. In the second Ru site, Ru(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form RuO6 octahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. In the third Ru site, Ru(3) is bonded to six equivalent O(4) atoms to form RuO6 octahedra that share faces with six equivalent Ba(6)O12 cuboctahedra and faces with two equivalent Ru(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(5), one Mn(1), and one Ru(2) atom. In the second O site, O(4) is bonded to one Ba(1), three equivalent Ba(6), one Ru(1), and one Ru(3) atom to form distorted OBa4Ru2 octahedra that share corners with eleven equivalent O(4)Ba4Ru2 octahedra,  a cornercorner with one Cl(1)Ba5 trigonal bipyramid, edges with two equivalent O(4)Ba4Ru2 octahedra, and faces with six equivalent O(4)Ba4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Ba(4), one Ba(6), two equivalent Ba(1), and one Ru(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(5), two equivalent Ba(2), and one Ru(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ba(1), one Ba(3), and three equivalent Ba(4) atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent O(4)Ba4Ru2 octahedra, corners with six equivalent Cl(1)Ba5 trigonal bipyramids, and edges with three equivalent Cl(2)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the second Cl site, Cl(2) is bonded to one Ba(2), one Ba(4), and three equivalent Ba(3) atoms to form a mixture of distorted corner and edge-sharing ClBa5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba12MnRu5(ClO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   5.917
_cell_length_c   30.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   912.780
_cell_formula_units_Z   1
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  0.333  0.667  0.893  1.0
  Ba  Ba1  1  0.333  0.667  0.395  1.0
  Ba  Ba2  1  0.667  0.333  0.605  1.0
  Ba  Ba3  1  0.667  0.333  0.107  1.0
  Ba  Ba4  1  0.333  0.667  0.682  1.0
  Ba  Ba5  1  0.333  0.667  0.182  1.0
  Ba  Ba6  1  0.667  0.333  0.818  1.0
  Ba  Ba7  1  0.667  0.333  0.318  1.0
  Ba  Ba8  1  0.333  0.667  0.538  1.0
  Ba  Ba9  1  0.333  0.667  0.040  1.0
  Ba  Ba10  1  0.667  0.333  0.960  1.0
  Ba  Ba11  1  0.667  0.333  0.462  1.0
  Mn  Mn12  1  0.000  0.000  0.500  1.0
  Ru  Ru13  1  0.000  0.000  0.912  1.0
  Ru  Ru14  1  0.000  0.000  0.411  1.0
  Ru  Ru15  1  0.000  0.000  0.589  1.0
  Ru  Ru16  1  0.000  0.000  0.088  1.0
  Ru  Ru17  1  0.000  0.000  0.000  1.0
  Cl  Cl18  1  0.333  0.667  0.789  1.0
  Cl  Cl19  1  0.333  0.667  0.289  1.0
  Cl  Cl20  1  0.667  0.333  0.711  1.0
  Cl  Cl21  1  0.667  0.333  0.211  1.0
  O  O22  1  0.318  0.159  0.880  1.0
  O  O23  1  0.321  0.161  0.380  1.0
  O  O24  1  0.841  0.682  0.880  1.0
  O  O25  1  0.839  0.679  0.380  1.0
  O  O26  1  0.841  0.159  0.880  1.0
  O  O27  1  0.839  0.161  0.380  1.0
  O  O28  1  0.679  0.839  0.620  1.0
  O  O29  1  0.682  0.841  0.120  1.0
  O  O30  1  0.161  0.321  0.620  1.0
  O  O31  1  0.159  0.318  0.120  1.0
  O  O32  1  0.161  0.839  0.620  1.0
  O  O33  1  0.159  0.841  0.120  1.0
  O  O34  1  0.297  0.149  0.540  1.0
  O  O35  1  0.309  0.155  0.041  1.0
  O  O36  1  0.851  0.703  0.540  1.0
  O  O37  1  0.845  0.691  0.041  1.0
  O  O38  1  0.851  0.149  0.540  1.0
  O  O39  1  0.845  0.155  0.041  1.0
  O  O40  1  0.691  0.845  0.959  1.0
  O  O41  1  0.703  0.851  0.460  1.0
  O  O42  1  0.155  0.309  0.959  1.0
  O  O43  1  0.149  0.297  0.460  1.0
  O  O44  1  0.155  0.845  0.959  1.0
  O  O45  1  0.149  0.851  0.460  1.0
[/CIF]
.