The structure described by MgCo12(BO5)4 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 6-coordinate geometry to one O(13), one O(14), two equivalent O(3), and two equivalent O(6) atoms. There are twelve inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(5), one O(9), two equivalent O(13), and two equivalent O(17) atoms. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one O(10), two equivalent O(14), and two equivalent O(18) atoms. In the third Co site, Co(3) is bonded to one O(11), one O(7), two equivalent O(15), and two equivalent O(19) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 17-58°. In the fourth Co site, Co(4) is bonded to one O(12), one O(8), two equivalent O(16), and two equivalent O(20) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 17-62°. In the fifth Co site, Co(5) is bonded to one O(15), one O(17), two equivalent O(1), and two equivalent O(11) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the sixth Co site, Co(6) is bonded to one O(16), one O(18), two equivalent O(12), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the seventh Co site, Co(7) is bonded to one O(13), one O(19), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 58-69°. In the eighth Co site, Co(8) is bonded to one O(14), one O(20), two equivalent O(10), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 62-64°. In the ninth Co site, Co(9) is bonded to one O(17), one O(18), two equivalent O(5), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the tenth Co site, Co(10) is bonded to one O(19), one O(20), two equivalent O(7), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 64-69°. In the eleventh Co site, Co(11) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(13), and two equivalent O(14) atoms. In the twelfth Co site, Co(12) is bonded to one O(1), one O(2), two equivalent O(15), and two equivalent O(16) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 17°. 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(8), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(2), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(3), and one O(6) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(4), and one O(5) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Co(12), two equivalent Co(5), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Co(12), two equivalent Co(6), and one B(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Co(7), and one B(3) atom. In the fourth O site, O(4) is bonded to one Co(11), two equivalent Co(8), and one B(4) atom to form distorted OCo3B tetrahedra that share corners with two equivalent O(13)MgCo5 pentagonal pyramids, corners with two equivalent O(10)Co3B tetrahedra, corners with two equivalent O(4)Co3B tetrahedra, corners with two equivalent O(20)Co4 tetrahedra, edges with two equivalent O(14)MgCo5 octahedra, and  an edgeedge with one O(10)Co3B tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Co(1), two equivalent Co(9), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent Co(9), and one B(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Co(3), two equivalent Co(10), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Co(4), two equivalent Co(10), and one B(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Co(7), and one B(1) atom. In the tenth O site, O(10) is bonded to one Co(2), two equivalent Co(8), and one B(2) atom to form distorted OCo3B tetrahedra that share corners with two equivalent O(10)Co3B tetrahedra, corners with two equivalent O(4)Co3B tetrahedra, corners with two equivalent O(18)Co4 tetrahedra, corners with two equivalent O(20)Co4 tetrahedra, edges with two equivalent O(14)MgCo5 octahedra, and  an edgeedge with one O(4)Co3B tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Co(3), two equivalent Co(5), and one B(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Co(4), two equivalent Co(6), and one B(4) atom. In the thirteenth O site, O(13) is bonded to one Mg(1), one Co(7), two equivalent Co(1), and two equivalent Co(11) atoms to form distorted OMgCo5 pentagonal pyramids that share corners with two equivalent O(14)MgCo5 octahedra,  a cornercorner with one O(19)Co4 tetrahedra, corners with two equivalent O(4)Co3B tetrahedra, corners with two equivalent O(17)Co4 tetrahedra, edges with two equivalent O(13)MgCo5 pentagonal pyramids,  an edgeedge with one O(17)Co4 tetrahedra, and  a faceface with one O(14)MgCo5 octahedra. The corner-sharing octahedral tilt angles are 37°. In the fourteenth O site, O(14) is bonded to one Mg(1), one Co(8), two equivalent Co(11), and two equivalent Co(2) atoms to form OMgCo5 octahedra that share corners with two equivalent O(13)MgCo5 pentagonal pyramids,  a cornercorner with one O(20)Co4 tetrahedra, corners with two equivalent O(18)Co4 tetrahedra, edges with two equivalent O(14)MgCo5 octahedra,  an edgeedge with one O(18)Co4 tetrahedra, edges with two equivalent O(10)Co3B tetrahedra, edges with two equivalent O(4)Co3B tetrahedra, and  a faceface with one O(13)MgCo5 pentagonal pyramid. In the fifteenth O site, O(15) is bonded to one Co(5), two equivalent Co(12), and two equivalent Co(3) atoms to form OCo5 square pyramids that share corners with two equivalent O(16)Co5 square pyramids,  a cornercorner with one O(17)Co4 tetrahedra, corners with two equivalent O(19)Co4 tetrahedra,  an edgeedge with one O(16)Co5 square pyramid, edges with two equivalent O(15)Co5 square pyramids, and  an edgeedge with one O(19)Co4 tetrahedra. In the sixteenth O site, O(16) is bonded to one Co(6), two equivalent Co(12), and two equivalent Co(4) atoms to form OCo5 square pyramids that share corners with two equivalent O(15)Co5 square pyramids,  a cornercorner with one O(18)Co4 tetrahedra, corners with two equivalent O(20)Co4 tetrahedra,  an edgeedge with one O(15)Co5 square pyramid, edges with two equivalent O(16)Co5 square pyramids, and  an edgeedge with one O(20)Co4 tetrahedra. In the seventeenth O site, O(17) is bonded to one Co(5), one Co(9), and two equivalent Co(1) atoms to form OCo4 tetrahedra that share corners with two equivalent O(13)MgCo5 pentagonal pyramids,  a cornercorner with one O(15)Co5 square pyramid,  a cornercorner with one O(18)Co4 tetrahedra, corners with two equivalent O(17)Co4 tetrahedra, and  an edgeedge with one O(13)MgCo5 pentagonal pyramid. In the eighteenth O site, O(18) is bonded to one Co(6), one Co(9), and two equivalent Co(2) atoms to form OCo4 tetrahedra that share corners with two equivalent O(14)MgCo5 octahedra,  a cornercorner with one O(16)Co5 square pyramid,  a cornercorner with one O(17)Co4 tetrahedra, corners with two equivalent O(10)Co3B tetrahedra, corners with two equivalent O(18)Co4 tetrahedra, and  an edgeedge with one O(14)MgCo5 octahedra. The corner-sharing octahedral tilt angles are 20°. In the nineteenth O site, O(19) is bonded to one Co(10), one Co(7), and two equivalent Co(3) atoms to form distorted OCo4 tetrahedra that share  a cornercorner with one O(13)MgCo5 pentagonal pyramid, corners with two equivalent O(15)Co5 square pyramids,  a cornercorner with one O(20)Co4 tetrahedra, corners with two equivalent O(19)Co4 tetrahedra, and  an edgeedge with one O(15)Co5 square pyramid. In the twentieth O site, O(20) is bonded to one Co(10), one Co(8), and two equivalent Co(4) atoms to form OCo4 tetrahedra that share  a cornercorner with one O(14)MgCo5 octahedra, corners with two equivalent O(16)Co5 square pyramids,  a cornercorner with one O(19)Co4 tetrahedra, corners with two equivalent O(10)Co3B tetrahedra, corners with two equivalent O(4)Co3B tetrahedra, corners with two equivalent O(20)Co4 tetrahedra, and  an edgeedge with one O(16)Co5 square pyramid. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF file [CIF]
data_MgCo12(BO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.067
_cell_length_b   9.352
_cell_length_c   12.902
_cell_angle_alpha   88.337
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.906
_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  0.335  0.447  1.0
  Co  Co1  1  0.500  0.754  0.369  1.0
  Co  Co2  1  0.500  0.241  0.641  1.0
  Co  Co3  1  0.500  0.249  0.105  1.0
  Co  Co4  1  0.500  0.747  0.890  1.0
  Co  Co5  1  0.000  0.980  0.214  1.0
  Co  Co6  1  0.000  0.010  0.782  1.0
  Co  Co7  1  0.000  0.499  0.260  1.0
  Co  Co8  1  0.000  0.509  0.734  1.0
  Co  Co9  1  0.000  0.985  0.504  1.0
  Co  Co10  1  0.000  0.498  0.999  1.0
  Co  Co11  1  0.500  0.557  0.524  1.0
  Co  Co12  1  0.500  0.998  0.996  1.0
  B  B13  1  0.500  0.719  0.133  1.0
  B  B14  1  0.500  0.280  0.865  1.0
  B  B15  1  0.500  0.200  0.337  1.0
  B  B16  1  0.500  0.788  0.655  1.0
  O  O17  1  0.500  0.867  0.135  1.0
  O  O18  1  0.500  0.132  0.861  1.0
  O  O19  1  0.500  0.352  0.337  1.0
  O  O20  1  0.500  0.638  0.662  1.0
  O  O21  1  0.500  0.850  0.556  1.0
  O  O22  1  0.500  0.150  0.441  1.0
  O  O23  1  0.500  0.350  0.958  1.0
  O  O24  1  0.500  0.646  0.042  1.0
  O  O25  1  0.500  0.642  0.228  1.0
  O  O26  1  0.500  0.359  0.772  1.0
  O  O27  1  0.500  0.126  0.250  1.0
  O  O28  1  0.500  0.862  0.745  1.0
  O  O29  1  0.000  0.578  0.417  1.0
  O  O30  1  0.000  0.403  0.587  1.0
  O  O31  1  0.000  0.112  0.074  1.0
  O  O32  1  0.000  0.891  0.924  1.0
  O  O33  1  0.000  0.885  0.360  1.0
  O  O34  1  0.000  0.110  0.638  1.0
  O  O35  1  0.000  0.376  0.138  1.0
  O  O36  1  0.000  0.617  0.864  1.0
[/CIF]
.
The structure described by MgCo12(BO5)4 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 6-coordinate geometry to one O(13), one O(14), two equivalent O(3), and two equivalent O(6) atoms. There are twelve inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(5), one O(9), two equivalent O(13), and two equivalent O(17) atoms. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one O(10), two equivalent O(14), and two equivalent O(18) atoms. In the third Co site, Co(3) is bonded to one O(11), one O(7), two equivalent O(15), and two equivalent O(19) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 17-58°. In the fourth Co site, Co(4) is bonded to one O(12), one O(8), two equivalent O(16), and two equivalent O(20) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 17-62°. In the fifth Co site, Co(5) is bonded to one O(15), one O(17), two equivalent O(1), and two equivalent O(11) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the sixth Co site, Co(6) is bonded to one O(16), one O(18), two equivalent O(12), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the seventh Co site, Co(7) is bonded to one O(13), one O(19), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of distorted edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 58-69°. In the eighth Co site, Co(8) is bonded to one O(14), one O(20), two equivalent O(10), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 62-64°. In the ninth Co site, Co(9) is bonded to one O(17), one O(18), two equivalent O(5), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the tenth Co site, Co(10) is bonded to one O(19), one O(20), two equivalent O(7), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 64-69°. In the eleventh Co site, Co(11) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(13), and two equivalent O(14) atoms. In the twelfth Co site, Co(12) is bonded to one O(1), one O(2), two equivalent O(15), and two equivalent O(16) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 17°. 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(8), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(2), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(3), and one O(6) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(4), and one O(5) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Co(12), two equivalent Co(5), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Co(12), two equivalent Co(6), and one B(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Co(7), and one B(3) atom. In the fourth O site, O(4) is bonded to one Co(11), two equivalent Co(8), and one B(4) atom to form distorted OCo3B tetrahedra that share corners with two equivalent O(13)MgCo5 pentagonal pyramids, corners with two equivalent O(10)Co3B tetrahedra, corners with two equivalent O(4)Co3B tetrahedra, corners with two equivalent O(20)Co4 tetrahedra, edges with two equivalent O(14)MgCo5 octahedra, and  an edgeedge with one O(10)Co3B tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Co(1), two equivalent Co(9), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent Co(9), and one B(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Co(3), two equivalent Co(10), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Co(4), two equivalent Co(10), and one B(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Co(7), and one B(1) atom. In the tenth O site, O(10) is bonded to one Co(2), two equivalent Co(8), and one B(2) atom to form distorted OCo3B tetrahedra that share corners with two equivalent O(10)Co3B tetrahedra, corners with two equivalent O(4)Co3B tetrahedra, corners with two equivalent O(18)Co4 tetrahedra, corners with two equivalent O(20)Co4 tetrahedra, edges with two equivalent O(14)MgCo5 octahedra, and  an edgeedge with one O(4)Co3B tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Co(3), two equivalent Co(5), and one B(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Co(4), two equivalent Co(6), and one B(4) atom. In the thirteenth O site, O(13) is bonded to one Mg(1), one Co(7), two equivalent Co(1), and two equivalent Co(11) atoms to form distorted OMgCo5 pentagonal pyramids that share corners with two equivalent O(14)MgCo5 octahedra,  a cornercorner with one O(19)Co4 tetrahedra, corners with two equivalent O(4)Co3B tetrahedra, corners with two equivalent O(17)Co4 tetrahedra, edges with two equivalent O(13)MgCo5 pentagonal pyramids,  an edgeedge with one O(17)Co4 tetrahedra, and  a faceface with one O(14)MgCo5 octahedra. The corner-sharing octahedral tilt angles are 37°. In the fourteenth O site, O(14) is bonded to one Mg(1), one Co(8), two equivalent Co(11), and two equivalent Co(2) atoms to form OMgCo5 octahedra that share corners with two equivalent O(13)MgCo5 pentagonal pyramids,  a cornercorner with one O(20)Co4 tetrahedra, corners with two equivalent O(18)Co4 tetrahedra, edges with two equivalent O(14)MgCo5 octahedra,  an edgeedge with one O(18)Co4 tetrahedra, edges with two equivalent O(10)Co3B tetrahedra, edges with two equivalent O(4)Co3B tetrahedra, and  a faceface with one O(13)MgCo5 pentagonal pyramid. In the fifteenth O site, O(15) is bonded to one Co(5), two equivalent Co(12), and two equivalent Co(3) atoms to form OCo5 square pyramids that share corners with two equivalent O(16)Co5 square pyramids,  a cornercorner with one O(17)Co4 tetrahedra, corners with two equivalent O(19)Co4 tetrahedra,  an edgeedge with one O(16)Co5 square pyramid, edges with two equivalent O(15)Co5 square pyramids, and  an edgeedge with one O(19)Co4 tetrahedra. In the sixteenth O site, O(16) is bonded to one Co(6), two equivalent Co(12), and two equivalent Co(4) atoms to form OCo5 square pyramids that share corners with two equivalent O(15)Co5 square pyramids,  a cornercorner with one O(18)Co4 tetrahedra, corners with two equivalent O(20)Co4 tetrahedra,  an edgeedge with one O(15)Co5 square pyramid, edges with two equivalent O(16)Co5 square pyramids, and  an edgeedge with one O(20)Co4 tetrahedra. In the seventeenth O site, O(17) is bonded to one Co(5), one Co(9), and two equivalent Co(1) atoms to form OCo4 tetrahedra that share corners with two equivalent O(13)MgCo5 pentagonal pyramids,  a cornercorner with one O(15)Co5 square pyramid,  a cornercorner with one O(18)Co4 tetrahedra, corners with two equivalent O(17)Co4 tetrahedra, and  an edgeedge with one O(13)MgCo5 pentagonal pyramid. In the eighteenth O site, O(18) is bonded to one Co(6), one Co(9), and two equivalent Co(2) atoms to form OCo4 tetrahedra that share corners with two equivalent O(14)MgCo5 octahedra,  a cornercorner with one O(16)Co5 square pyramid,  a cornercorner with one O(17)Co4 tetrahedra, corners with two equivalent O(10)Co3B tetrahedra, corners with two equivalent O(18)Co4 tetrahedra, and  an edgeedge with one O(14)MgCo5 octahedra. The corner-sharing octahedral tilt angles are 20°. In the nineteenth O site, O(19) is bonded to one Co(10), one Co(7), and two equivalent Co(3) atoms to form distorted OCo4 tetrahedra that share  a cornercorner with one O(13)MgCo5 pentagonal pyramid, corners with two equivalent O(15)Co5 square pyramids,  a cornercorner with one O(20)Co4 tetrahedra, corners with two equivalent O(19)Co4 tetrahedra, and  an edgeedge with one O(15)Co5 square pyramid. In the twentieth O site, O(20) is bonded to one Co(10), one Co(8), and two equivalent Co(4) atoms to form OCo4 tetrahedra that share  a cornercorner with one O(14)MgCo5 octahedra, corners with two equivalent O(16)Co5 square pyramids,  a cornercorner with one O(19)Co4 tetrahedra, corners with two equivalent O(10)Co3B tetrahedra, corners with two equivalent O(4)Co3B tetrahedra, corners with two equivalent O(20)Co4 tetrahedra, and  an edgeedge with one O(16)Co5 square pyramid. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF file [CIF]
data_MgCo12(BO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.067
_cell_length_b   9.352
_cell_length_c   12.902
_cell_angle_alpha   88.337
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.906
_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  0.335  0.447  1.0
  Co  Co1  1  0.500  0.754  0.369  1.0
  Co  Co2  1  0.500  0.241  0.641  1.0
  Co  Co3  1  0.500  0.249  0.105  1.0
  Co  Co4  1  0.500  0.747  0.890  1.0
  Co  Co5  1  0.000  0.980  0.214  1.0
  Co  Co6  1  0.000  0.010  0.782  1.0
  Co  Co7  1  0.000  0.499  0.260  1.0
  Co  Co8  1  0.000  0.509  0.734  1.0
  Co  Co9  1  0.000  0.985  0.504  1.0
  Co  Co10  1  0.000  0.498  0.999  1.0
  Co  Co11  1  0.500  0.557  0.524  1.0
  Co  Co12  1  0.500  0.998  0.996  1.0
  B  B13  1  0.500  0.719  0.133  1.0
  B  B14  1  0.500  0.280  0.865  1.0
  B  B15  1  0.500  0.200  0.337  1.0
  B  B16  1  0.500  0.788  0.655  1.0
  O  O17  1  0.500  0.867  0.135  1.0
  O  O18  1  0.500  0.132  0.861  1.0
  O  O19  1  0.500  0.352  0.337  1.0
  O  O20  1  0.500  0.638  0.662  1.0
  O  O21  1  0.500  0.850  0.556  1.0
  O  O22  1  0.500  0.150  0.441  1.0
  O  O23  1  0.500  0.350  0.958  1.0
  O  O24  1  0.500  0.646  0.042  1.0
  O  O25  1  0.500  0.642  0.228  1.0
  O  O26  1  0.500  0.359  0.772  1.0
  O  O27  1  0.500  0.126  0.250  1.0
  O  O28  1  0.500  0.862  0.745  1.0
  O  O29  1  0.000  0.578  0.417  1.0
  O  O30  1  0.000  0.403  0.587  1.0
  O  O31  1  0.000  0.112  0.074  1.0
  O  O32  1  0.000  0.891  0.924  1.0
  O  O33  1  0.000  0.885  0.360  1.0
  O  O34  1  0.000  0.110  0.638  1.0
  O  O35  1  0.000  0.376  0.138  1.0
  O  O36  1  0.000  0.617  0.864  1.0
[/CIF]
.