The material structure described by MgV12(BO5)4 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(14), one O(2), and two equivalent O(11) atoms to form distorted MgO4 tetrahedra that share  a cornercorner with one V(10)O6 octahedra,  a cornercorner with one V(8)O6 octahedra, corners with two equivalent V(9)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra,  an edgeedge with one V(9)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. There are twelve inequivalent V sites. In the first V site, V(1) is bonded to one O(20), one O(9), two equivalent O(16), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. In the second V site, V(2) is bonded to one O(10), one O(19), two equivalent O(15), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 61-63°. In the third V site, V(3) is bonded to one O(11), one O(18), two equivalent O(14), and two equivalent O(7) atoms to form distorted VO6 octahedra that share corners with two equivalent V(9)O6 octahedra, edges with two equivalent V(12)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(8)O6 octahedra, and edges with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the fourth V site, V(4) is bonded to one O(12), one O(17), two equivalent O(13), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the fifth V site, V(5) is bonded to one O(10), one O(9), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(11), one O(12), two equivalent O(1), and two equivalent O(2) atoms. In the seventh V site, V(7) is bonded to one O(13), one O(3), two equivalent O(17), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-63°. In the eighth V site, V(8) is bonded to one O(14), one O(4), two equivalent O(10), and two equivalent O(18) atoms to form VO6 octahedra that share corners with two equivalent V(12)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra,  an edgeedge with one V(12)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-61°. In the ninth V site, V(9) is bonded to one O(1), one O(15), two equivalent O(11), and two equivalent O(19) atoms to form VO6 octahedra that share corners with two equivalent V(11)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra,  an edgeedge with one V(11)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(9)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-62°. In the tenth V site, V(10) is bonded to one O(16), one O(2), two equivalent O(12), and two equivalent O(20) atoms to form VO6 octahedra that share corners with two equivalent V(11)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra,  an edgeedge with one V(11)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-61°. In the eleventh V site, V(11) is bonded to one O(5), one O(6), two equivalent O(19), and two equivalent O(20) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 18°. In the twelfth V site, V(12) is bonded to one O(7), one O(8), two equivalent O(17), and two equivalent O(18) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(13), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(15), one O(3), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(16), one O(4), and one O(8) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one V(9), two equivalent V(6), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one V(10), two equivalent V(6), and one B(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one V(7), two equivalent V(5), and one B(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(8), two equivalent V(5), and one B(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one V(11), two equivalent V(1), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one V(11), two equivalent V(2), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one V(12), two equivalent V(3), and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one V(12), two equivalent V(4), and one B(4) atom. In the ninth O site, O(9) is bonded to one V(1), one V(5), and two equivalent V(7) atoms to form OV4 tetrahedra that share  a cornercorner with one O(20)V5 square pyramid, corners with two equivalent O(17)V5 square pyramids,  a cornercorner with one O(10)V4 tetrahedra, corners with two equivalent O(9)V4 tetrahedra, and  an edgeedge with one O(17)V5 square pyramid. In the tenth O site, O(10) is bonded to one V(2), one V(5), and two equivalent V(8) atoms to form OV4 tetrahedra that share  a cornercorner with one O(19)V5 square pyramid, corners with two equivalent O(18)V5 square pyramids,  a cornercorner with one O(9)V4 tetrahedra, corners with two equivalent O(10)V4 tetrahedra, and  an edgeedge with one O(18)V5 square pyramid. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one V(3), one V(6), and two equivalent V(9) atoms. In the twelfth O site, O(12) is bonded to one V(4), one V(6), and two equivalent V(10) atoms to form OV4 tetrahedra that share  a cornercorner with one O(17)V5 square pyramid, corners with two equivalent O(20)V5 square pyramids, corners with two equivalent O(12)V4 tetrahedra, and  an edgeedge with one O(20)V5 square pyramid. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one V(7), two equivalent V(4), and one B(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Mg(1), one V(8), two equivalent V(3), and one B(2) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one V(9), two equivalent V(2), and one B(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one V(10), two equivalent V(1), and one B(4) atom. In the seventeenth O site, O(17) is bonded to one V(4), two equivalent V(12), and two equivalent V(7) atoms to form OV5 square pyramids that share corners with two equivalent O(18)V5 square pyramids,  a cornercorner with one O(12)V4 tetrahedra, corners with two equivalent O(9)V4 tetrahedra,  an edgeedge with one O(18)V5 square pyramid, edges with two equivalent O(17)V5 square pyramids, and  an edgeedge with one O(9)V4 tetrahedra. In the eighteenth O site, O(18) is bonded to one V(3), two equivalent V(12), and two equivalent V(8) atoms to form OV5 square pyramids that share corners with two equivalent O(17)V5 square pyramids, corners with two equivalent O(10)V4 tetrahedra,  an edgeedge with one O(17)V5 square pyramid, edges with two equivalent O(18)V5 square pyramids, and  an edgeedge with one O(10)V4 tetrahedra. In the nineteenth O site, O(19) is bonded to one V(2), two equivalent V(11), and two equivalent V(9) atoms to form OV5 square pyramids that share corners with two equivalent O(20)V5 square pyramids,  a cornercorner with one O(10)V4 tetrahedra,  an edgeedge with one O(20)V5 square pyramid, and edges with two equivalent O(19)V5 square pyramids. In the twentieth O site, O(20) is bonded to one V(1), two equivalent V(10), and two equivalent V(11) atoms to form OV5 square pyramids that share corners with two equivalent O(19)V5 square pyramids,  a cornercorner with one O(9)V4 tetrahedra, corners with two equivalent O(12)V4 tetrahedra,  an edgeedge with one O(19)V5 square pyramid, edges with two equivalent O(20)V5 square pyramids, and  an edgeedge with one O(12)V4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV12(BO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.192
_cell_length_b   9.701
_cell_length_c   12.939
_cell_angle_alpha   90.554
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.686
_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
  Mg  Mg0  1  0.000  0.497  0.862  1.0
  V  V1  1  0.500  0.006  0.225  1.0
  V  V2  1  0.500  0.995  0.774  1.0
  V  V3  1  0.500  0.493  0.696  1.0
  V  V4  1  0.500  0.507  0.281  1.0
  V  V5  1  0.500  0.001  0.498  1.0
  V  V6  1  0.500  0.488  0.031  1.0
  V  V7  1  0.000  0.246  0.389  1.0
  V  V8  1  0.000  0.760  0.604  1.0
  V  V9  1  1.000  0.232  0.891  1.0
  V  V10  1  1.000  0.752  0.117  1.0
  V  V11  1  1.000  0.993  0.005  1.0
  V  V12  1  0.000  0.502  0.491  1.0
  B  B13  1  1.000  0.272  0.146  1.0
  B  B14  1  0.000  0.735  0.859  1.0
  B  B15  1  0.000  0.220  0.638  1.0
  B  B16  1  1.000  0.779  0.359  1.0
  O  O17  1  1.000  0.343  0.049  1.0
  O  O18  1  0.000  0.658  0.952  1.0
  O  O19  1  0.000  0.153  0.544  1.0
  O  O20  1  0.000  0.850  0.453  1.0
  O  O21  1  1.000  0.130  0.145  1.0
  O  O22  1  0.000  0.874  0.857  1.0
  O  O23  1  0.000  0.368  0.639  1.0
  O  O24  1  1.000  0.634  0.356  1.0
  O  O25  1  0.500  0.120  0.363  1.0
  O  O26  1  0.500  0.886  0.636  1.0
  O  O27  1  0.500  0.389  0.858  1.0
  O  O28  1  0.500  0.621  0.146  1.0
  O  O29  1  1.000  0.350  0.236  1.0
  O  O30  1  0.000  0.652  0.766  1.0
  O  O31  1  0.000  0.150  0.732  1.0
  O  O32  1  1.000  0.853  0.266  1.0
  O  O33  1  0.500  0.393  0.420  1.0
  O  O34  1  0.500  0.609  0.568  1.0
  O  O35  1  0.500  0.098  0.924  1.0
  O  O36  1  0.500  0.894  0.081  1.0
[/CIF]
.
The material structure described by MgV12(BO5)4 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(14), one O(2), and two equivalent O(11) atoms to form distorted MgO4 tetrahedra that share  a cornercorner with one V(10)O6 octahedra,  a cornercorner with one V(8)O6 octahedra, corners with two equivalent V(9)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra,  an edgeedge with one V(9)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. There are twelve inequivalent V sites. In the first V site, V(1) is bonded to one O(20), one O(9), two equivalent O(16), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. In the second V site, V(2) is bonded to one O(10), one O(19), two equivalent O(15), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 61-63°. In the third V site, V(3) is bonded to one O(11), one O(18), two equivalent O(14), and two equivalent O(7) atoms to form distorted VO6 octahedra that share corners with two equivalent V(9)O6 octahedra, edges with two equivalent V(12)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(8)O6 octahedra, and edges with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the fourth V site, V(4) is bonded to one O(12), one O(17), two equivalent O(13), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the fifth V site, V(5) is bonded to one O(10), one O(9), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(11), one O(12), two equivalent O(1), and two equivalent O(2) atoms. In the seventh V site, V(7) is bonded to one O(13), one O(3), two equivalent O(17), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-63°. In the eighth V site, V(8) is bonded to one O(14), one O(4), two equivalent O(10), and two equivalent O(18) atoms to form VO6 octahedra that share corners with two equivalent V(12)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra,  an edgeedge with one V(12)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-61°. In the ninth V site, V(9) is bonded to one O(1), one O(15), two equivalent O(11), and two equivalent O(19) atoms to form VO6 octahedra that share corners with two equivalent V(11)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra,  an edgeedge with one V(11)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(9)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-62°. In the tenth V site, V(10) is bonded to one O(16), one O(2), two equivalent O(12), and two equivalent O(20) atoms to form VO6 octahedra that share corners with two equivalent V(11)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra,  an edgeedge with one V(11)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-61°. In the eleventh V site, V(11) is bonded to one O(5), one O(6), two equivalent O(19), and two equivalent O(20) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 18°. In the twelfth V site, V(12) is bonded to one O(7), one O(8), two equivalent O(17), and two equivalent O(18) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(13), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(15), one O(3), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(16), one O(4), and one O(8) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one V(9), two equivalent V(6), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one V(10), two equivalent V(6), and one B(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one V(7), two equivalent V(5), and one B(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one V(8), two equivalent V(5), and one B(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one V(11), two equivalent V(1), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one V(11), two equivalent V(2), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one V(12), two equivalent V(3), and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one V(12), two equivalent V(4), and one B(4) atom. In the ninth O site, O(9) is bonded to one V(1), one V(5), and two equivalent V(7) atoms to form OV4 tetrahedra that share  a cornercorner with one O(20)V5 square pyramid, corners with two equivalent O(17)V5 square pyramids,  a cornercorner with one O(10)V4 tetrahedra, corners with two equivalent O(9)V4 tetrahedra, and  an edgeedge with one O(17)V5 square pyramid. In the tenth O site, O(10) is bonded to one V(2), one V(5), and two equivalent V(8) atoms to form OV4 tetrahedra that share  a cornercorner with one O(19)V5 square pyramid, corners with two equivalent O(18)V5 square pyramids,  a cornercorner with one O(9)V4 tetrahedra, corners with two equivalent O(10)V4 tetrahedra, and  an edgeedge with one O(18)V5 square pyramid. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one V(3), one V(6), and two equivalent V(9) atoms. In the twelfth O site, O(12) is bonded to one V(4), one V(6), and two equivalent V(10) atoms to form OV4 tetrahedra that share  a cornercorner with one O(17)V5 square pyramid, corners with two equivalent O(20)V5 square pyramids, corners with two equivalent O(12)V4 tetrahedra, and  an edgeedge with one O(20)V5 square pyramid. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one V(7), two equivalent V(4), and one B(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Mg(1), one V(8), two equivalent V(3), and one B(2) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one V(9), two equivalent V(2), and one B(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one V(10), two equivalent V(1), and one B(4) atom. In the seventeenth O site, O(17) is bonded to one V(4), two equivalent V(12), and two equivalent V(7) atoms to form OV5 square pyramids that share corners with two equivalent O(18)V5 square pyramids,  a cornercorner with one O(12)V4 tetrahedra, corners with two equivalent O(9)V4 tetrahedra,  an edgeedge with one O(18)V5 square pyramid, edges with two equivalent O(17)V5 square pyramids, and  an edgeedge with one O(9)V4 tetrahedra. In the eighteenth O site, O(18) is bonded to one V(3), two equivalent V(12), and two equivalent V(8) atoms to form OV5 square pyramids that share corners with two equivalent O(17)V5 square pyramids, corners with two equivalent O(10)V4 tetrahedra,  an edgeedge with one O(17)V5 square pyramid, edges with two equivalent O(18)V5 square pyramids, and  an edgeedge with one O(10)V4 tetrahedra. In the nineteenth O site, O(19) is bonded to one V(2), two equivalent V(11), and two equivalent V(9) atoms to form OV5 square pyramids that share corners with two equivalent O(20)V5 square pyramids,  a cornercorner with one O(10)V4 tetrahedra,  an edgeedge with one O(20)V5 square pyramid, and edges with two equivalent O(19)V5 square pyramids. In the twentieth O site, O(20) is bonded to one V(1), two equivalent V(10), and two equivalent V(11) atoms to form OV5 square pyramids that share corners with two equivalent O(19)V5 square pyramids,  a cornercorner with one O(9)V4 tetrahedra, corners with two equivalent O(12)V4 tetrahedra,  an edgeedge with one O(19)V5 square pyramid, edges with two equivalent O(20)V5 square pyramids, and  an edgeedge with one O(12)V4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV12(BO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.192
_cell_length_b   9.701
_cell_length_c   12.939
_cell_angle_alpha   90.554
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.686
_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
  Mg  Mg0  1  0.000  0.497  0.862  1.0
  V  V1  1  0.500  0.006  0.225  1.0
  V  V2  1  0.500  0.995  0.774  1.0
  V  V3  1  0.500  0.493  0.696  1.0
  V  V4  1  0.500  0.507  0.281  1.0
  V  V5  1  0.500  0.001  0.498  1.0
  V  V6  1  0.500  0.488  0.031  1.0
  V  V7  1  0.000  0.246  0.389  1.0
  V  V8  1  0.000  0.760  0.604  1.0
  V  V9  1  1.000  0.232  0.891  1.0
  V  V10  1  1.000  0.752  0.117  1.0
  V  V11  1  1.000  0.993  0.005  1.0
  V  V12  1  0.000  0.502  0.491  1.0
  B  B13  1  1.000  0.272  0.146  1.0
  B  B14  1  0.000  0.735  0.859  1.0
  B  B15  1  0.000  0.220  0.638  1.0
  B  B16  1  1.000  0.779  0.359  1.0
  O  O17  1  1.000  0.343  0.049  1.0
  O  O18  1  0.000  0.658  0.952  1.0
  O  O19  1  0.000  0.153  0.544  1.0
  O  O20  1  0.000  0.850  0.453  1.0
  O  O21  1  1.000  0.130  0.145  1.0
  O  O22  1  0.000  0.874  0.857  1.0
  O  O23  1  0.000  0.368  0.639  1.0
  O  O24  1  1.000  0.634  0.356  1.0
  O  O25  1  0.500  0.120  0.363  1.0
  O  O26  1  0.500  0.886  0.636  1.0
  O  O27  1  0.500  0.389  0.858  1.0
  O  O28  1  0.500  0.621  0.146  1.0
  O  O29  1  1.000  0.350  0.236  1.0
  O  O30  1  0.000  0.652  0.766  1.0
  O  O31  1  0.000  0.150  0.732  1.0
  O  O32  1  1.000  0.853  0.266  1.0
  O  O33  1  0.500  0.393  0.420  1.0
  O  O34  1  0.500  0.609  0.568  1.0
  O  O35  1  0.500  0.098  0.924  1.0
  O  O36  1  0.500  0.894  0.081  1.0
[/CIF]
.