The compound described by Ca7Si6CH4O23 crystallizes in the monoclinic Cm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), two equivalent O(1), two equivalent O(11), and two equivalent O(9) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(5), one O(6), one O(8), and one O(9) atom. In the third Ca site, Ca(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form distorted CaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(14), one O(4), one O(5), and one O(6) atom. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Si site, Si(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-63°. In the third Si site, Si(3) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-59°. C(1) is bonded in a trigonal planar geometry to one O(12) and two equivalent O(11) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(13) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(14) and one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(14) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Ca(4), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Si(1) and one H(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ca(4), and one Si(1) atom. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), one Ca(4), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the sixth O site, O(6) is bonded to one Ca(2), one Ca(3), one Ca(4), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(3), and one Si(3) atom. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Si(3) atoms. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one C(1) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Ca(2), and one C(1) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to two equivalent Ca(2), one H(1), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to two equivalent Ca(4), one H(3), and one H(4) atom. is represented by the CIF card [CIF]
data_Ca7Si6H4CO23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.472
_cell_length_b   9.472
_cell_length_c   6.693
_cell_angle_alpha   75.437
_cell_angle_beta   75.437
_cell_angle_gamma   108.176
_symmetry_Int_Tables_number   1
_cell_volume   515.483
_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  0.998  0.998  0.540  1.0
  Ca  Ca1  1  0.327  0.057  0.999  1.0
  Ca  Ca2  1  0.057  0.327  0.999  1.0
  Ca  Ca3  1  0.239  0.739  0.514  1.0
  Ca  Ca4  1  0.739  0.239  0.514  1.0
  Ca  Ca5  1  0.917  0.625  0.026  1.0
  Ca  Ca6  1  0.625  0.917  0.026  1.0
  Si  Si7  1  0.820  0.612  0.579  1.0
  Si  Si8  1  0.612  0.820  0.579  1.0
  Si  Si9  1  0.663  0.310  0.016  1.0
  Si  Si10  1  0.310  0.663  0.016  1.0
  Si  Si11  1  0.370  0.160  0.444  1.0
  Si  Si12  1  0.160  0.370  0.444  1.0
  H  H13  1  0.336  0.336  0.707  1.0
  H  H14  1  0.429  0.429  0.835  1.0
  H  H15  1  0.661  0.661  0.296  1.0
  H  H16  1  0.572  0.572  0.158  1.0
  C  C17  1  0.001  0.001  0.001  1.0
  O  O18  1  0.969  0.727  0.620  1.0
  O  O19  1  0.727  0.969  0.620  1.0
  O  O20  1  0.717  0.717  0.498  1.0
  O  O21  1  0.699  0.480  0.827  1.0
  O  O22  1  0.480  0.699  0.827  1.0
  O  O23  1  0.851  0.525  0.405  1.0
  O  O24  1  0.525  0.851  0.405  1.0
  O  O25  1  0.808  0.336  0.111  1.0
  O  O26  1  0.336  0.808  0.111  1.0
  O  O27  1  0.620  0.166  0.922  1.0
  O  O28  1  0.166  0.620  0.922  1.0
  O  O29  1  0.503  0.295  0.205  1.0
  O  O30  1  0.295  0.503  0.205  1.0
  O  O31  1  0.454  0.128  0.622  1.0
  O  O32  1  0.128  0.454  0.622  1.0
  O  O33  1  0.264  0.011  0.394  1.0
  O  O34  1  0.011  0.264  0.394  1.0
  O  O35  1  0.247  0.247  0.532  1.0
  O  O36  1  0.051  0.904  0.929  1.0
  O  O37  1  0.904  0.051  0.929  1.0
  O  O38  1  0.058  0.058  0.136  1.0
  O  O39  1  0.336  0.336  0.855  1.0
  O  O40  1  0.664  0.664  0.144  1.0
[/CIF]
.
The compound described by Ca7Si6CH4O23 crystallizes in the monoclinic Cm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), two equivalent O(1), two equivalent O(11), and two equivalent O(9) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(5), one O(6), one O(8), and one O(9) atom. In the third Ca site, Ca(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form distorted CaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(14), one O(4), one O(5), and one O(6) atom. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Si site, Si(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-63°. In the third Si site, Si(3) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-59°. C(1) is bonded in a trigonal planar geometry to one O(12) and two equivalent O(11) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(13) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(14) and one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(14) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Ca(4), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Si(1) and one H(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ca(4), and one Si(1) atom. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), one Ca(4), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the sixth O site, O(6) is bonded to one Ca(2), one Ca(3), one Ca(4), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(3), and one Si(3) atom. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Si(3) atoms. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one C(1) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Ca(2), and one C(1) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to two equivalent Ca(2), one H(1), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to two equivalent Ca(4), one H(3), and one H(4) atom. is represented by the CIF card [CIF]
data_Ca7Si6H4CO23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.472
_cell_length_b   9.472
_cell_length_c   6.693
_cell_angle_alpha   75.437
_cell_angle_beta   75.437
_cell_angle_gamma   108.176
_symmetry_Int_Tables_number   1
_cell_volume   515.483
_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  0.998  0.998  0.540  1.0
  Ca  Ca1  1  0.327  0.057  0.999  1.0
  Ca  Ca2  1  0.057  0.327  0.999  1.0
  Ca  Ca3  1  0.239  0.739  0.514  1.0
  Ca  Ca4  1  0.739  0.239  0.514  1.0
  Ca  Ca5  1  0.917  0.625  0.026  1.0
  Ca  Ca6  1  0.625  0.917  0.026  1.0
  Si  Si7  1  0.820  0.612  0.579  1.0
  Si  Si8  1  0.612  0.820  0.579  1.0
  Si  Si9  1  0.663  0.310  0.016  1.0
  Si  Si10  1  0.310  0.663  0.016  1.0
  Si  Si11  1  0.370  0.160  0.444  1.0
  Si  Si12  1  0.160  0.370  0.444  1.0
  H  H13  1  0.336  0.336  0.707  1.0
  H  H14  1  0.429  0.429  0.835  1.0
  H  H15  1  0.661  0.661  0.296  1.0
  H  H16  1  0.572  0.572  0.158  1.0
  C  C17  1  0.001  0.001  0.001  1.0
  O  O18  1  0.969  0.727  0.620  1.0
  O  O19  1  0.727  0.969  0.620  1.0
  O  O20  1  0.717  0.717  0.498  1.0
  O  O21  1  0.699  0.480  0.827  1.0
  O  O22  1  0.480  0.699  0.827  1.0
  O  O23  1  0.851  0.525  0.405  1.0
  O  O24  1  0.525  0.851  0.405  1.0
  O  O25  1  0.808  0.336  0.111  1.0
  O  O26  1  0.336  0.808  0.111  1.0
  O  O27  1  0.620  0.166  0.922  1.0
  O  O28  1  0.166  0.620  0.922  1.0
  O  O29  1  0.503  0.295  0.205  1.0
  O  O30  1  0.295  0.503  0.205  1.0
  O  O31  1  0.454  0.128  0.622  1.0
  O  O32  1  0.128  0.454  0.622  1.0
  O  O33  1  0.264  0.011  0.394  1.0
  O  O34  1  0.011  0.264  0.394  1.0
  O  O35  1  0.247  0.247  0.532  1.0
  O  O36  1  0.051  0.904  0.929  1.0
  O  O37  1  0.904  0.051  0.929  1.0
  O  O38  1  0.058  0.058  0.136  1.0
  O  O39  1  0.336  0.336  0.855  1.0
  O  O40  1  0.664  0.664  0.144  1.0
[/CIF]
.