The material described by Ca8Cr2Mn6O23 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted q6 geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form distorted CaO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(2)O12 cuboctahedra,  a faceface with one Cr(2)O6 octahedra,  a faceface with one Mn(2)O6 octahedra,  a faceface with one Mn(3)O6 octahedra,  a faceface with one Mn(4)O6 octahedra,  a faceface with one Mn(5)O6 octahedra,  a faceface with one Mn(6)O6 octahedra,  a faceface with one Cr(1)O5 square pyramid, and  a faceface with one Mn(1)O5 square pyramid. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), two equivalent O(12), and two equivalent O(8) atoms to form CrO5 square pyramids that share corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Mn(1)O5 square pyramid, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-19°. In the second Cr site, Cr(2) is bonded to one O(4), one O(5), two equivalent O(14), and two equivalent O(8) atoms to form CrO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Cr(1)O5 square pyramids, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(13), and two equivalent O(9) atoms to form MnO5 square pyramids that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Cr(1)O5 square pyramid, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Cr(1)O5 square pyramids, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), two equivalent O(11), and two equivalent O(13) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(1)O5 square pyramids, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth Mn site, Mn(4) is bonded to one O(4), one O(5), two equivalent O(15), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(1)O5 square pyramids, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth Mn site, Mn(5) is bonded to one O(6), one O(7), two equivalent O(10), and two equivalent O(14) atoms to form MnO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth Mn site, Mn(6) is bonded to one O(6), one O(7), two equivalent O(11), and two equivalent O(15) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ca(2), one Cr(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded to four equivalent Ca(2), one Mn(2), and one Mn(3) atom to form distorted OCa4Mn2 octahedra that share corners with four equivalent O(15)Ca4Mn2 octahedra, corners with four equivalent O(5)Ca4MnCr octahedra, edges with two equivalent O(7)Ca4Mn2 octahedra, faces with two equivalent O(10)Ca4Mn2 octahedra, and faces with two equivalent O(11)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 6-55°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ca(1), one Cr(2), and one Mn(4) atom. In the fifth O site, O(5) is bonded to four equivalent Ca(2), one Cr(2), and one Mn(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4MnCr octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the sixth O site, O(6) is bonded to four equivalent Ca(1), one Mn(5), and one Mn(6) atom to form a mixture of distorted corner and face-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to four equivalent Ca(2), one Mn(5), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(6)Ca4Mn2 octahedra, edges with two equivalent O(3)Ca4Mn2 octahedra, edges with two equivalent O(5)Ca4MnCr octahedra, faces with two equivalent O(10)Ca4Mn2 octahedra, faces with two equivalent O(11)Ca4Mn2 octahedra, and faces with two equivalent O(15)Ca4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Cr(1), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(4) atom. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(2), and one Mn(5) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(10)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4MnCr octahedra, corners with four equivalent O(15)Ca4Mn2 octahedra, edges with two equivalent O(11)Ca4Mn2 octahedra,  a faceface with one O(3)Ca4Mn2 octahedra,  a faceface with one O(6)Ca4Mn2 octahedra, and  a faceface with one O(7)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. In the eleventh O site, O(11) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(3), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(11)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4MnCr octahedra, edges with two equivalent O(10)Ca4Mn2 octahedra,  a faceface with one O(3)Ca4Mn2 octahedra,  a faceface with one O(6)Ca4Mn2 octahedra,  a faceface with one O(7)Ca4Mn2 octahedra, and faces with two equivalent O(15)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 4-56°. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Cr(1), and one Mn(2) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(3) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), one Cr(2), and one Mn(5) atom. In the fifteenth O site, O(15) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(4), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(15)Ca4Mn2 octahedra, corners with two equivalent O(3)Ca4Mn2 octahedra, corners with four equivalent O(10)Ca4Mn2 octahedra,  a faceface with one O(6)Ca4Mn2 octahedra,  a faceface with one O(7)Ca4Mn2 octahedra,  a faceface with one O(5)Ca4MnCr octahedra, and faces with two equivalent O(11)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 4-56°. is represented by the CIF card [CIF]
data_Ca8Mn6Cr2O23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.663
_cell_length_b   7.591
_cell_length_c   7.643
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   444.581
_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
  Ca  Ca0  1  0.255  0.260  0.252  1.0
  Ca  Ca1  1  0.262  0.263  0.741  1.0
  Ca  Ca2  1  0.255  0.740  0.252  1.0
  Ca  Ca3  1  0.262  0.737  0.741  1.0
  Ca  Ca4  1  0.745  0.260  0.252  1.0
  Ca  Ca5  1  0.738  0.263  0.741  1.0
  Ca  Ca6  1  0.745  0.740  0.252  1.0
  Ca  Ca7  1  0.738  0.737  0.741  1.0
  Mn  Mn8  1  0.000  0.000  0.504  1.0
  Mn  Mn9  1  0.000  0.500  0.003  1.0
  Mn  Mn10  1  0.000  0.500  0.496  1.0
  Mn  Mn11  1  0.500  0.000  0.496  1.0
  Mn  Mn12  1  0.500  0.500  0.999  1.0
  Mn  Mn13  1  0.500  0.500  0.497  1.0
  Cr  Cr14  1  0.000  0.000  0.993  1.0
  Cr  Cr15  1  0.500  0.000  0.005  1.0
  O  O16  1  0.000  0.000  0.759  1.0
  O  O17  1  0.000  0.500  0.251  1.0
  O  O18  1  0.000  0.500  0.751  1.0
  O  O19  1  0.500  0.000  0.248  1.0
  O  O20  1  0.500  0.000  0.750  1.0
  O  O21  1  0.500  0.500  0.248  1.0
  O  O22  1  0.500  0.500  0.749  1.0
  O  O23  1  0.241  0.000  0.031  1.0
  O  O24  1  0.248  0.000  0.474  1.0
  O  O25  1  0.249  0.500  0.994  1.0
  O  O26  1  0.249  0.500  0.506  1.0
  O  O27  1  0.759  0.000  0.031  1.0
  O  O28  1  0.752  0.000  0.474  1.0
  O  O29  1  0.751  0.500  0.994  1.0
  O  O30  1  0.751  0.500  0.506  1.0
  O  O31  1  0.000  0.239  0.038  1.0
  O  O32  1  0.000  0.247  0.472  1.0
  O  O33  1  0.000  0.761  0.038  1.0
  O  O34  1  0.000  0.753  0.472  1.0
  O  O35  1  0.500  0.248  0.994  1.0
  O  O36  1  0.500  0.249  0.505  1.0
  O  O37  1  0.500  0.752  0.994  1.0
  O  O38  1  0.500  0.751  0.505  1.0
[/CIF]
.
The material described by Ca8Cr2Mn6O23 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted q6 geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form distorted CaO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(2)O12 cuboctahedra,  a faceface with one Cr(2)O6 octahedra,  a faceface with one Mn(2)O6 octahedra,  a faceface with one Mn(3)O6 octahedra,  a faceface with one Mn(4)O6 octahedra,  a faceface with one Mn(5)O6 octahedra,  a faceface with one Mn(6)O6 octahedra,  a faceface with one Cr(1)O5 square pyramid, and  a faceface with one Mn(1)O5 square pyramid. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), two equivalent O(12), and two equivalent O(8) atoms to form CrO5 square pyramids that share corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Mn(1)O5 square pyramid, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-19°. In the second Cr site, Cr(2) is bonded to one O(4), one O(5), two equivalent O(14), and two equivalent O(8) atoms to form CrO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Cr(1)O5 square pyramids, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(13), and two equivalent O(9) atoms to form MnO5 square pyramids that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Cr(1)O5 square pyramid, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Cr(1)O5 square pyramids, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), two equivalent O(11), and two equivalent O(13) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(1)O5 square pyramids, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth Mn site, Mn(4) is bonded to one O(4), one O(5), two equivalent O(15), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(1)O5 square pyramids, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth Mn site, Mn(5) is bonded to one O(6), one O(7), two equivalent O(10), and two equivalent O(14) atoms to form MnO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth Mn site, Mn(6) is bonded to one O(6), one O(7), two equivalent O(11), and two equivalent O(15) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ca(2), one Cr(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded to four equivalent Ca(2), one Mn(2), and one Mn(3) atom to form distorted OCa4Mn2 octahedra that share corners with four equivalent O(15)Ca4Mn2 octahedra, corners with four equivalent O(5)Ca4MnCr octahedra, edges with two equivalent O(7)Ca4Mn2 octahedra, faces with two equivalent O(10)Ca4Mn2 octahedra, and faces with two equivalent O(11)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 6-55°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ca(1), one Cr(2), and one Mn(4) atom. In the fifth O site, O(5) is bonded to four equivalent Ca(2), one Cr(2), and one Mn(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4MnCr octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the sixth O site, O(6) is bonded to four equivalent Ca(1), one Mn(5), and one Mn(6) atom to form a mixture of distorted corner and face-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to four equivalent Ca(2), one Mn(5), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(6)Ca4Mn2 octahedra, edges with two equivalent O(3)Ca4Mn2 octahedra, edges with two equivalent O(5)Ca4MnCr octahedra, faces with two equivalent O(10)Ca4Mn2 octahedra, faces with two equivalent O(11)Ca4Mn2 octahedra, and faces with two equivalent O(15)Ca4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Cr(1), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(4) atom. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(2), and one Mn(5) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(10)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4MnCr octahedra, corners with four equivalent O(15)Ca4Mn2 octahedra, edges with two equivalent O(11)Ca4Mn2 octahedra,  a faceface with one O(3)Ca4Mn2 octahedra,  a faceface with one O(6)Ca4Mn2 octahedra, and  a faceface with one O(7)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. In the eleventh O site, O(11) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(3), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(11)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4MnCr octahedra, edges with two equivalent O(10)Ca4Mn2 octahedra,  a faceface with one O(3)Ca4Mn2 octahedra,  a faceface with one O(6)Ca4Mn2 octahedra,  a faceface with one O(7)Ca4Mn2 octahedra, and faces with two equivalent O(15)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 4-56°. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Cr(1), and one Mn(2) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(3) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), one Cr(2), and one Mn(5) atom. In the fifteenth O site, O(15) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(4), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(15)Ca4Mn2 octahedra, corners with two equivalent O(3)Ca4Mn2 octahedra, corners with four equivalent O(10)Ca4Mn2 octahedra,  a faceface with one O(6)Ca4Mn2 octahedra,  a faceface with one O(7)Ca4Mn2 octahedra,  a faceface with one O(5)Ca4MnCr octahedra, and faces with two equivalent O(11)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 4-56°. is represented by the CIF card [CIF]
data_Ca8Mn6Cr2O23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.663
_cell_length_b   7.591
_cell_length_c   7.643
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   444.581
_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
  Ca  Ca0  1  0.255  0.260  0.252  1.0
  Ca  Ca1  1  0.262  0.263  0.741  1.0
  Ca  Ca2  1  0.255  0.740  0.252  1.0
  Ca  Ca3  1  0.262  0.737  0.741  1.0
  Ca  Ca4  1  0.745  0.260  0.252  1.0
  Ca  Ca5  1  0.738  0.263  0.741  1.0
  Ca  Ca6  1  0.745  0.740  0.252  1.0
  Ca  Ca7  1  0.738  0.737  0.741  1.0
  Mn  Mn8  1  0.000  0.000  0.504  1.0
  Mn  Mn9  1  0.000  0.500  0.003  1.0
  Mn  Mn10  1  0.000  0.500  0.496  1.0
  Mn  Mn11  1  0.500  0.000  0.496  1.0
  Mn  Mn12  1  0.500  0.500  0.999  1.0
  Mn  Mn13  1  0.500  0.500  0.497  1.0
  Cr  Cr14  1  0.000  0.000  0.993  1.0
  Cr  Cr15  1  0.500  0.000  0.005  1.0
  O  O16  1  0.000  0.000  0.759  1.0
  O  O17  1  0.000  0.500  0.251  1.0
  O  O18  1  0.000  0.500  0.751  1.0
  O  O19  1  0.500  0.000  0.248  1.0
  O  O20  1  0.500  0.000  0.750  1.0
  O  O21  1  0.500  0.500  0.248  1.0
  O  O22  1  0.500  0.500  0.749  1.0
  O  O23  1  0.241  0.000  0.031  1.0
  O  O24  1  0.248  0.000  0.474  1.0
  O  O25  1  0.249  0.500  0.994  1.0
  O  O26  1  0.249  0.500  0.506  1.0
  O  O27  1  0.759  0.000  0.031  1.0
  O  O28  1  0.752  0.000  0.474  1.0
  O  O29  1  0.751  0.500  0.994  1.0
  O  O30  1  0.751  0.500  0.506  1.0
  O  O31  1  0.000  0.239  0.038  1.0
  O  O32  1  0.000  0.247  0.472  1.0
  O  O33  1  0.000  0.761  0.038  1.0
  O  O34  1  0.000  0.753  0.472  1.0
  O  O35  1  0.500  0.248  0.994  1.0
  O  O36  1  0.500  0.249  0.505  1.0
  O  O37  1  0.500  0.752  0.994  1.0
  O  O38  1  0.500  0.751  0.505  1.0
[/CIF]
.