The material described by Li5Ca9B7O21F2 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(12), one O(16), one O(18), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(14), one O(15), one O(20), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(19), one O(21), and two equivalent O(2) atoms. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one O(4), one O(7), and two equivalent F(1) atoms. In the fifth Li site, Li(5) is bonded in a 2-coordinate geometry to one O(13), one O(14), one O(16), and two equivalent F(2) atoms. There are nine inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(12), one O(13), two equivalent O(5), two equivalent O(6), and one F(1) atom to form distorted edge-sharing CaO6F pentagonal bipyramids. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(10), one O(17), two equivalent O(7), two equivalent O(8), and one F(1) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(1), one O(6), two equivalent O(13), two equivalent O(14), and one F(2) atom. In the fourth Ca site, Ca(4) is bonded to one O(3), one O(7), two equivalent O(16), two equivalent O(17), and one F(2) atom to form a mixture of distorted edge and corner-sharing CaO6F pentagonal bipyramids. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one O(11), one O(15), two equivalent O(4), two equivalent O(9), and one F(1) atom. In the sixth Ca site, Ca(6) is bonded to one O(2), one O(9), two equivalent O(11), two equivalent O(21), and one F(2) atom to form a mixture of distorted edge and corner-sharing CaO6F pentagonal bipyramids. In the seventh Ca site, Ca(7) is bonded in a 7-coordinate geometry to one O(1), one O(19), one O(8), two equivalent O(10), and two equivalent O(20) atoms. In the eighth Ca site, Ca(8) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(12), and two equivalent O(19) atoms. In the ninth Ca site, Ca(9) is bonded in a 7-coordinate geometry to one O(20), one O(3), one O(4), two equivalent O(15), and two equivalent O(18) atoms. There are seven inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(13), and one O(16) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(14), and one O(15) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(17), and one O(21) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(7) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(18), one O(19), and one O(20) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(9) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(8) atom. There are twenty-one inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Ca(3), one Ca(7), and one B(7) atom to form distorted OLi2Ca2B trigonal bipyramids that share corners with two equivalent O(1)Li2Ca2B trigonal bipyramids, edges with two equivalent O(14)Li2Ca2B trigonal bipyramids, and  an edgeedge with one O(6)Ca3B trigonal pyramid. In the second O site, O(2) is bonded to two equivalent Li(3), one Ca(6), one Ca(8), and one B(6) atom to form distorted OLi2Ca2B trigonal bipyramids that share corners with two equivalent O(2)Li2Ca2B trigonal bipyramids and  an edgeedge with one O(5)Ca3B trigonal pyramid. In the third O site, O(3) is bonded to two equivalent Li(1), one Ca(4), one Ca(9), and one B(4) atom to form distorted OLi2Ca2B trigonal bipyramids that share corners with two equivalent O(3)Li2Ca2B trigonal bipyramids, corners with two equivalent O(17)Ca3B trigonal pyramids, and  an edgeedge with one O(7)LiCa3B trigonal bipyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(4), one Ca(9), two equivalent Ca(5), and one B(4) atom. In the fifth O site, O(5) is bonded to one Ca(8), two equivalent Ca(1), and one B(6) atom to form distorted OCa3B trigonal pyramids that share corners with two equivalent O(5)Ca3B trigonal pyramids, corners with two equivalent O(6)Ca3B trigonal pyramids,  an edgeedge with one O(2)Li2Ca2B trigonal bipyramid, and  an edgeedge with one O(6)Ca3B trigonal pyramid. In the sixth O site, O(6) is bonded to one Ca(3), two equivalent Ca(1), and one B(7) atom to form distorted OCa3B trigonal pyramids that share corners with two equivalent O(14)Li2Ca2B trigonal bipyramids, corners with two equivalent O(5)Ca3B trigonal pyramids, corners with two equivalent O(6)Ca3B trigonal pyramids,  an edgeedge with one O(1)Li2Ca2B trigonal bipyramid, and  an edgeedge with one O(5)Ca3B trigonal pyramid. In the seventh O site, O(7) is bonded to one Li(4), one Ca(4), two equivalent Ca(2), and one B(4) atom to form distorted OLiCa3B trigonal bipyramids that share corners with two equivalent O(7)LiCa3B trigonal bipyramids,  an edgeedge with one O(3)Li2Ca2B trigonal bipyramid, and edges with two equivalent O(17)Ca3B trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(7), two equivalent Ca(2), and one B(7) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(6), two equivalent Ca(5), and one B(6) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(3), one Ca(2), two equivalent Ca(7), and one B(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(5), two equivalent Ca(6), and one B(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Ca(1), two equivalent Ca(8), and one B(1) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Li(5), one Ca(1), two equivalent Ca(3), and one B(1) atom. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(5), two equivalent Ca(3), and one B(2) atom to form distorted OLi2Ca2B trigonal bipyramids that share corners with two equivalent O(14)Li2Ca2B trigonal bipyramids, corners with two equivalent O(6)Ca3B trigonal pyramids, and edges with two equivalent O(1)Li2Ca2B trigonal bipyramids. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(2), one Ca(5), two equivalent Ca(9), and one B(2) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), two equivalent Ca(4), and one B(1) atom. In the seventeenth O site, O(17) is bonded to one Ca(2), two equivalent Ca(4), and one B(3) atom to form distorted OCa3B trigonal pyramids that share corners with two equivalent O(3)Li2Ca2B trigonal bipyramids, corners with two equivalent O(17)Ca3B trigonal pyramids, and edges with two equivalent O(7)LiCa3B trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ca(9), and one B(5) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Ca(7), two equivalent Ca(8), and one B(5) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(2), one Ca(9), two equivalent Ca(7), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Ca(6), and one B(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to two equivalent Li(4), one Ca(1), one Ca(2), and one Ca(5) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Li(5), one Ca(3), one Ca(4), and one Ca(6) atom. is represented by the CIF file [CIF]
data_Li5Ca9B7O21F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.610
_cell_length_b   12.966
_cell_length_c   12.966
_cell_angle_alpha   60.131
_cell_angle_beta   88.458
_cell_angle_gamma   88.465
_symmetry_Int_Tables_number   1
_cell_volume   526.002
_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
  Li  Li0  1  0.030  0.907  0.046  1.0
  Li  Li1  1  0.100  0.063  0.366  1.0
  Li  Li2  1  0.046  0.386  0.892  1.0
  Li  Li3  1  0.563  0.474  0.415  1.0
  Li  Li4  1  0.059  0.809  0.753  1.0
  Ca  Ca5  1  0.055  0.240  0.614  1.0
  Ca  Ca6  1  0.084  0.486  0.216  1.0
  Ca  Ca7  1  0.573  0.008  0.588  1.0
  Ca  Ca8  1  0.557  0.746  0.983  1.0
  Ca  Ca9  1  0.041  0.637  0.472  1.0
  Ca  Ca10  1  0.546  0.610  0.731  1.0
  Ca  Ca11  1  0.630  0.273  0.158  1.0
  Ca  Ca12  1  0.535  0.182  0.886  1.0
  Ca  Ca13  1  0.512  0.907  0.255  1.0
  B  B14  1  0.052  0.998  0.815  1.0
  B  B15  1  0.048  0.834  0.512  1.0
  B  B16  1  0.077  0.528  0.979  1.0
  B  B17  1  0.548  0.707  0.222  1.0
  B  B18  1  0.058  0.117  0.103  1.0
  B  B19  1  0.539  0.413  0.689  1.0
  B  B20  1  0.590  0.239  0.392  1.0
  O  O21  1  0.614  0.141  0.376  1.0
  O  O22  1  0.533  0.397  0.804  1.0
  O  O23  1  0.532  0.820  0.123  1.0
  O  O24  1  0.545  0.694  0.336  1.0
  O  O25  1  0.541  0.312  0.676  1.0
  O  O26  1  0.563  0.222  0.507  1.0
  O  O27  1  0.569  0.607  0.209  1.0
  O  O28  1  0.592  0.352  0.293  1.0
  O  O29  1  0.546  0.527  0.592  1.0
  O  O30  1  0.121  0.410  0.072  1.0
  O  O31  1  0.046  0.717  0.603  1.0
  O  O32  1  0.047  0.092  0.839  1.0
  O  O33  1  0.060  0.024  0.697  1.0
  O  O34  1  0.089  0.925  0.538  1.0
  O  O35  1  0.011  0.859  0.394  1.0
  O  O36  1  0.048  0.881  0.906  1.0
  O  O37  1  0.071  0.618  0.008  1.0
  O  O38  1  0.005  0.005  0.119  1.0
  O  O39  1  0.986  0.217  0.994  1.0
  O  O40  1  0.185  0.129  0.196  1.0
  O  O41  1  0.037  0.552  0.864  1.0
  F  F42  1  0.063  0.454  0.434  1.0
  F  F43  1  0.559  0.789  0.768  1.0
[/CIF]
.
The material described by Li5Ca9B7O21F2 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(12), one O(16), one O(18), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(14), one O(15), one O(20), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(19), one O(21), and two equivalent O(2) atoms. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one O(4), one O(7), and two equivalent F(1) atoms. In the fifth Li site, Li(5) is bonded in a 2-coordinate geometry to one O(13), one O(14), one O(16), and two equivalent F(2) atoms. There are nine inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(12), one O(13), two equivalent O(5), two equivalent O(6), and one F(1) atom to form distorted edge-sharing CaO6F pentagonal bipyramids. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(10), one O(17), two equivalent O(7), two equivalent O(8), and one F(1) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(1), one O(6), two equivalent O(13), two equivalent O(14), and one F(2) atom. In the fourth Ca site, Ca(4) is bonded to one O(3), one O(7), two equivalent O(16), two equivalent O(17), and one F(2) atom to form a mixture of distorted edge and corner-sharing CaO6F pentagonal bipyramids. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one O(11), one O(15), two equivalent O(4), two equivalent O(9), and one F(1) atom. In the sixth Ca site, Ca(6) is bonded to one O(2), one O(9), two equivalent O(11), two equivalent O(21), and one F(2) atom to form a mixture of distorted edge and corner-sharing CaO6F pentagonal bipyramids. In the seventh Ca site, Ca(7) is bonded in a 7-coordinate geometry to one O(1), one O(19), one O(8), two equivalent O(10), and two equivalent O(20) atoms. In the eighth Ca site, Ca(8) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(12), and two equivalent O(19) atoms. In the ninth Ca site, Ca(9) is bonded in a 7-coordinate geometry to one O(20), one O(3), one O(4), two equivalent O(15), and two equivalent O(18) atoms. There are seven inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(13), and one O(16) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(14), and one O(15) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(17), and one O(21) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(7) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(18), one O(19), and one O(20) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(9) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(8) atom. There are twenty-one inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Ca(3), one Ca(7), and one B(7) atom to form distorted OLi2Ca2B trigonal bipyramids that share corners with two equivalent O(1)Li2Ca2B trigonal bipyramids, edges with two equivalent O(14)Li2Ca2B trigonal bipyramids, and  an edgeedge with one O(6)Ca3B trigonal pyramid. In the second O site, O(2) is bonded to two equivalent Li(3), one Ca(6), one Ca(8), and one B(6) atom to form distorted OLi2Ca2B trigonal bipyramids that share corners with two equivalent O(2)Li2Ca2B trigonal bipyramids and  an edgeedge with one O(5)Ca3B trigonal pyramid. In the third O site, O(3) is bonded to two equivalent Li(1), one Ca(4), one Ca(9), and one B(4) atom to form distorted OLi2Ca2B trigonal bipyramids that share corners with two equivalent O(3)Li2Ca2B trigonal bipyramids, corners with two equivalent O(17)Ca3B trigonal pyramids, and  an edgeedge with one O(7)LiCa3B trigonal bipyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(4), one Ca(9), two equivalent Ca(5), and one B(4) atom. In the fifth O site, O(5) is bonded to one Ca(8), two equivalent Ca(1), and one B(6) atom to form distorted OCa3B trigonal pyramids that share corners with two equivalent O(5)Ca3B trigonal pyramids, corners with two equivalent O(6)Ca3B trigonal pyramids,  an edgeedge with one O(2)Li2Ca2B trigonal bipyramid, and  an edgeedge with one O(6)Ca3B trigonal pyramid. In the sixth O site, O(6) is bonded to one Ca(3), two equivalent Ca(1), and one B(7) atom to form distorted OCa3B trigonal pyramids that share corners with two equivalent O(14)Li2Ca2B trigonal bipyramids, corners with two equivalent O(5)Ca3B trigonal pyramids, corners with two equivalent O(6)Ca3B trigonal pyramids,  an edgeedge with one O(1)Li2Ca2B trigonal bipyramid, and  an edgeedge with one O(5)Ca3B trigonal pyramid. In the seventh O site, O(7) is bonded to one Li(4), one Ca(4), two equivalent Ca(2), and one B(4) atom to form distorted OLiCa3B trigonal bipyramids that share corners with two equivalent O(7)LiCa3B trigonal bipyramids,  an edgeedge with one O(3)Li2Ca2B trigonal bipyramid, and edges with two equivalent O(17)Ca3B trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(7), two equivalent Ca(2), and one B(7) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(6), two equivalent Ca(5), and one B(6) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(3), one Ca(2), two equivalent Ca(7), and one B(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(5), two equivalent Ca(6), and one B(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Ca(1), two equivalent Ca(8), and one B(1) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Li(5), one Ca(1), two equivalent Ca(3), and one B(1) atom. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(5), two equivalent Ca(3), and one B(2) atom to form distorted OLi2Ca2B trigonal bipyramids that share corners with two equivalent O(14)Li2Ca2B trigonal bipyramids, corners with two equivalent O(6)Ca3B trigonal pyramids, and edges with two equivalent O(1)Li2Ca2B trigonal bipyramids. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(2), one Ca(5), two equivalent Ca(9), and one B(2) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), two equivalent Ca(4), and one B(1) atom. In the seventeenth O site, O(17) is bonded to one Ca(2), two equivalent Ca(4), and one B(3) atom to form distorted OCa3B trigonal pyramids that share corners with two equivalent O(3)Li2Ca2B trigonal bipyramids, corners with two equivalent O(17)Ca3B trigonal pyramids, and edges with two equivalent O(7)LiCa3B trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ca(9), and one B(5) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Ca(7), two equivalent Ca(8), and one B(5) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(2), one Ca(9), two equivalent Ca(7), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Ca(6), and one B(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to two equivalent Li(4), one Ca(1), one Ca(2), and one Ca(5) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Li(5), one Ca(3), one Ca(4), and one Ca(6) atom. is represented by the CIF file [CIF]
data_Li5Ca9B7O21F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.610
_cell_length_b   12.966
_cell_length_c   12.966
_cell_angle_alpha   60.131
_cell_angle_beta   88.458
_cell_angle_gamma   88.465
_symmetry_Int_Tables_number   1
_cell_volume   526.002
_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
  Li  Li0  1  0.030  0.907  0.046  1.0
  Li  Li1  1  0.100  0.063  0.366  1.0
  Li  Li2  1  0.046  0.386  0.892  1.0
  Li  Li3  1  0.563  0.474  0.415  1.0
  Li  Li4  1  0.059  0.809  0.753  1.0
  Ca  Ca5  1  0.055  0.240  0.614  1.0
  Ca  Ca6  1  0.084  0.486  0.216  1.0
  Ca  Ca7  1  0.573  0.008  0.588  1.0
  Ca  Ca8  1  0.557  0.746  0.983  1.0
  Ca  Ca9  1  0.041  0.637  0.472  1.0
  Ca  Ca10  1  0.546  0.610  0.731  1.0
  Ca  Ca11  1  0.630  0.273  0.158  1.0
  Ca  Ca12  1  0.535  0.182  0.886  1.0
  Ca  Ca13  1  0.512  0.907  0.255  1.0
  B  B14  1  0.052  0.998  0.815  1.0
  B  B15  1  0.048  0.834  0.512  1.0
  B  B16  1  0.077  0.528  0.979  1.0
  B  B17  1  0.548  0.707  0.222  1.0
  B  B18  1  0.058  0.117  0.103  1.0
  B  B19  1  0.539  0.413  0.689  1.0
  B  B20  1  0.590  0.239  0.392  1.0
  O  O21  1  0.614  0.141  0.376  1.0
  O  O22  1  0.533  0.397  0.804  1.0
  O  O23  1  0.532  0.820  0.123  1.0
  O  O24  1  0.545  0.694  0.336  1.0
  O  O25  1  0.541  0.312  0.676  1.0
  O  O26  1  0.563  0.222  0.507  1.0
  O  O27  1  0.569  0.607  0.209  1.0
  O  O28  1  0.592  0.352  0.293  1.0
  O  O29  1  0.546  0.527  0.592  1.0
  O  O30  1  0.121  0.410  0.072  1.0
  O  O31  1  0.046  0.717  0.603  1.0
  O  O32  1  0.047  0.092  0.839  1.0
  O  O33  1  0.060  0.024  0.697  1.0
  O  O34  1  0.089  0.925  0.538  1.0
  O  O35  1  0.011  0.859  0.394  1.0
  O  O36  1  0.048  0.881  0.906  1.0
  O  O37  1  0.071  0.618  0.008  1.0
  O  O38  1  0.005  0.005  0.119  1.0
  O  O39  1  0.986  0.217  0.994  1.0
  O  O40  1  0.185  0.129  0.196  1.0
  O  O41  1  0.037  0.552  0.864  1.0
  F  F42  1  0.063  0.454  0.434  1.0
  F  F43  1  0.559  0.789  0.768  1.0
[/CIF]
.