The material structure described by CaMgB6O17 crystallizes in the monoclinic P2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(6), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(7) atom. There are nine inequivalent O sites. In the first O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom. In the second O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(2), and one B(3) atom. In the third O site, O(8) is bonded in a distorted single-bond geometry to one Ca(1) and one B(2) atom. In the fourth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one B(2), and one O(9) atom. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent O(3) atoms. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one O(2) atom. In the seventh O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one B(1), and one O(1) atom. In the eighth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. In the ninth O site, O(5) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. is represented by the CIF file [CIF]
data_CaMgB6O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.481
_cell_length_b   8.117
_cell_length_c   11.407
_cell_angle_alpha   79.380
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   589.794
_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
  Ca  Ca0  1  0.765  0.250  0.500  1.0
  Ca  Ca1  1  0.235  0.750  0.500  1.0
  Mg  Mg2  1  0.000  0.500  0.000  1.0
  Mg  Mg3  1  0.000  0.000  0.000  1.0
  B  B4  1  0.723  0.360  0.791  1.0
  B  B5  1  0.723  0.140  0.209  1.0
  B  B6  1  0.277  0.640  0.209  1.0
  B  B7  1  0.277  0.860  0.791  1.0
  B  B8  1  0.706  0.579  0.599  1.0
  B  B9  1  0.706  0.921  0.401  1.0
  B  B10  1  0.294  0.421  0.401  1.0
  B  B11  1  0.294  0.079  0.599  1.0
  B  B12  1  0.469  0.599  0.763  1.0
  B  B13  1  0.469  0.901  0.237  1.0
  B  B14  1  0.531  0.401  0.237  1.0
  B  B15  1  0.531  0.099  0.763  1.0
  O  O16  1  0.948  0.250  0.000  1.0
  O  O17  1  0.052  0.750  0.000  1.0
  O  O18  1  0.652  0.683  0.982  1.0
  O  O19  1  0.652  0.817  0.018  1.0
  O  O20  1  0.348  0.317  0.018  1.0
  O  O21  1  0.348  0.183  0.982  1.0
  O  O22  1  0.899  0.396  0.867  1.0
  O  O23  1  0.899  0.104  0.133  1.0
  O  O24  1  0.101  0.604  0.133  1.0
  O  O25  1  0.101  0.896  0.867  1.0
  O  O26  1  0.690  0.179  0.809  1.0
  O  O27  1  0.690  0.321  0.191  1.0
  O  O28  1  0.310  0.821  0.191  1.0
  O  O29  1  0.310  0.679  0.809  1.0
  O  O30  1  0.541  0.449  0.821  1.0
  O  O31  1  0.541  0.051  0.179  1.0
  O  O32  1  0.459  0.551  0.179  1.0
  O  O33  1  0.459  0.949  0.821  1.0
  O  O34  1  0.792  0.428  0.666  1.0
  O  O35  1  0.792  0.072  0.334  1.0
  O  O36  1  0.208  0.572  0.334  1.0
  O  O37  1  0.208  0.928  0.666  1.0
  O  O38  1  0.552  0.670  0.651  1.0
  O  O39  1  0.552  0.830  0.349  1.0
  O  O40  1  0.448  0.330  0.349  1.0
  O  O41  1  0.448  0.170  0.651  1.0
  O  O42  1  0.892  0.669  0.544  1.0
  O  O43  1  0.892  0.831  0.456  1.0
  O  O44  1  0.108  0.331  0.456  1.0
  O  O45  1  0.108  0.169  0.544  1.0
  O  O46  1  0.606  0.516  0.490  1.0
  O  O47  1  0.606  0.984  0.510  1.0
  O  O48  1  0.394  0.484  0.510  1.0
  O  O49  1  0.394  0.016  0.490  1.0
[/CIF]
.
The material structure described by CaMgB6O17 crystallizes in the monoclinic P2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(6), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(7) atom. There are nine inequivalent O sites. In the first O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom. In the second O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(2), and one B(3) atom. In the third O site, O(8) is bonded in a distorted single-bond geometry to one Ca(1) and one B(2) atom. In the fourth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one B(2), and one O(9) atom. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent O(3) atoms. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one O(2) atom. In the seventh O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one B(1), and one O(1) atom. In the eighth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. In the ninth O site, O(5) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. is represented by the CIF file [CIF]
data_CaMgB6O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.481
_cell_length_b   8.117
_cell_length_c   11.407
_cell_angle_alpha   79.380
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   589.794
_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
  Ca  Ca0  1  0.765  0.250  0.500  1.0
  Ca  Ca1  1  0.235  0.750  0.500  1.0
  Mg  Mg2  1  0.000  0.500  0.000  1.0
  Mg  Mg3  1  0.000  0.000  0.000  1.0
  B  B4  1  0.723  0.360  0.791  1.0
  B  B5  1  0.723  0.140  0.209  1.0
  B  B6  1  0.277  0.640  0.209  1.0
  B  B7  1  0.277  0.860  0.791  1.0
  B  B8  1  0.706  0.579  0.599  1.0
  B  B9  1  0.706  0.921  0.401  1.0
  B  B10  1  0.294  0.421  0.401  1.0
  B  B11  1  0.294  0.079  0.599  1.0
  B  B12  1  0.469  0.599  0.763  1.0
  B  B13  1  0.469  0.901  0.237  1.0
  B  B14  1  0.531  0.401  0.237  1.0
  B  B15  1  0.531  0.099  0.763  1.0
  O  O16  1  0.948  0.250  0.000  1.0
  O  O17  1  0.052  0.750  0.000  1.0
  O  O18  1  0.652  0.683  0.982  1.0
  O  O19  1  0.652  0.817  0.018  1.0
  O  O20  1  0.348  0.317  0.018  1.0
  O  O21  1  0.348  0.183  0.982  1.0
  O  O22  1  0.899  0.396  0.867  1.0
  O  O23  1  0.899  0.104  0.133  1.0
  O  O24  1  0.101  0.604  0.133  1.0
  O  O25  1  0.101  0.896  0.867  1.0
  O  O26  1  0.690  0.179  0.809  1.0
  O  O27  1  0.690  0.321  0.191  1.0
  O  O28  1  0.310  0.821  0.191  1.0
  O  O29  1  0.310  0.679  0.809  1.0
  O  O30  1  0.541  0.449  0.821  1.0
  O  O31  1  0.541  0.051  0.179  1.0
  O  O32  1  0.459  0.551  0.179  1.0
  O  O33  1  0.459  0.949  0.821  1.0
  O  O34  1  0.792  0.428  0.666  1.0
  O  O35  1  0.792  0.072  0.334  1.0
  O  O36  1  0.208  0.572  0.334  1.0
  O  O37  1  0.208  0.928  0.666  1.0
  O  O38  1  0.552  0.670  0.651  1.0
  O  O39  1  0.552  0.830  0.349  1.0
  O  O40  1  0.448  0.330  0.349  1.0
  O  O41  1  0.448  0.170  0.651  1.0
  O  O42  1  0.892  0.669  0.544  1.0
  O  O43  1  0.892  0.831  0.456  1.0
  O  O44  1  0.108  0.331  0.456  1.0
  O  O45  1  0.108  0.169  0.544  1.0
  O  O46  1  0.606  0.516  0.490  1.0
  O  O47  1  0.606  0.984  0.510  1.0
  O  O48  1  0.394  0.484  0.510  1.0
  O  O49  1  0.394  0.016  0.490  1.0
[/CIF]
.