The material structure described by CaAl2Si3H6O13 crystallizes in the monoclinic Cc space group. Ca(1) is bonded to one O(11), one O(12), one O(13), one O(3), one O(4), one O(5), and one O(7) atom to form distorted CaO7 pentagonal bipyramids that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one Al(1)O4 tetrahedra, and  an edgeedge with one Si(3)O4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form AlO4 tetrahedra that share  a cornercorner with one Ca(1)O7 pentagonal bipyramid,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. In the second Al site, Al(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one Ca(1)O7 pentagonal bipyramid,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(10), one O(2), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O7 pentagonal bipyramids,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and corners with two equivalent Al(1)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(10), one O(4), one O(5), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(11) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(12) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(13) and one O(2) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Al(1) and one Si(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Al(2), one Si(1), and one H(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Al(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Al(2), and one Si(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Al(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(2) and one Si(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Al(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Al(2) and one Si(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Si(1) and one Si(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(1), one H(1), and one H(2) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Ca(1), one H(3), and one H(4) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Ca(1), one H(5), and one H(6) atom. is represented by the CIF file [CIF]
data_CaAl2Si3H6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.137
_cell_length_b   10.137
_cell_length_c   9.905
_cell_angle_alpha   83.884
_cell_angle_beta   83.884
_cell_angle_gamma   142.161
_symmetry_Int_Tables_number   1
_cell_volume   589.725
_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  0.158  0.372  0.948  1.0
  Ca  Ca1  1  0.372  0.158  0.448  1.0
  Al  Al2  1  0.417  0.485  0.567  1.0
  Al  Al3  1  0.485  0.417  0.067  1.0
  Al  Al4  1  0.328  0.751  0.400  1.0
  Al  Al5  1  0.751  0.328  0.900  1.0
  Si  Si6  1  0.752  0.993  0.503  1.0
  Si  Si7  1  0.993  0.752  0.003  1.0
  Si  Si8  1  0.426  0.263  0.801  1.0
  Si  Si9  1  0.263  0.426  0.301  1.0
  Si  Si10  1  0.333  0.997  0.169  1.0
  Si  Si11  1  0.997  0.333  0.669  1.0
  H  H12  1  0.870  0.812  0.551  1.0
  H  H13  1  0.812  0.870  0.051  1.0
  H  H14  1  0.895  0.688  0.625  1.0
  H  H15  1  0.688  0.895  0.125  1.0
  H  H16  1  0.881  0.565  0.309  1.0
  H  H17  1  0.565  0.881  0.809  1.0
  H  H18  1  0.836  0.438  0.455  1.0
  H  H19  1  0.438  0.836  0.955  1.0
  H  H20  1  0.296  0.915  0.724  1.0
  H  H21  1  0.915  0.296  0.224  1.0
  H  H22  1  0.445  0.957  0.592  1.0
  H  H23  1  0.957  0.445  0.092  1.0
  O  O24  1  0.679  0.778  0.531  1.0
  O  O25  1  0.778  0.679  0.031  1.0
  O  O26  1  0.553  0.927  0.473  1.0
  O  O27  1  0.927  0.553  0.973  1.0
  O  O28  1  0.425  0.327  0.643  1.0
  O  O29  1  0.327  0.425  0.143  1.0
  O  O30  1  0.308  0.898  0.324  1.0
  O  O31  1  0.898  0.308  0.824  1.0
  O  O32  1  0.208  0.407  0.684  1.0
  O  O33  1  0.407  0.208  0.184  1.0
  O  O34  1  0.374  0.663  0.284  1.0
  O  O35  1  0.663  0.374  0.784  1.0
  O  O36  1  0.396  0.354  0.911  1.0
  O  O37  1  0.354  0.396  0.411  1.0
  O  O38  1  0.505  0.069  0.036  1.0
  O  O39  1  0.069  0.505  0.536  1.0
  O  O40  1  0.206  0.983  0.866  1.0
  O  O41  1  0.983  0.206  0.366  1.0
  O  O42  1  0.077  0.799  0.147  1.0
  O  O43  1  0.799  0.077  0.647  1.0
  O  O44  1  0.981  0.831  0.559  1.0
  O  O45  1  0.831  0.981  0.059  1.0
  O  O46  1  0.761  0.422  0.389  1.0
  O  O47  1  0.422  0.761  0.889  1.0
  O  O48  1  0.368  0.979  0.621  1.0
  O  O49  1  0.979  0.368  0.121  1.0
[/CIF]
.
The material structure described by CaAl2Si3H6O13 crystallizes in the monoclinic Cc space group. Ca(1) is bonded to one O(11), one O(12), one O(13), one O(3), one O(4), one O(5), and one O(7) atom to form distorted CaO7 pentagonal bipyramids that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one Al(1)O4 tetrahedra, and  an edgeedge with one Si(3)O4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form AlO4 tetrahedra that share  a cornercorner with one Ca(1)O7 pentagonal bipyramid,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. In the second Al site, Al(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one Ca(1)O7 pentagonal bipyramid,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(10), one O(2), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O7 pentagonal bipyramids,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and corners with two equivalent Al(1)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(10), one O(4), one O(5), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(11) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(12) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(13) and one O(2) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Al(1) and one Si(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Al(2), one Si(1), and one H(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Al(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Al(2), and one Si(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Al(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(2) and one Si(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Al(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Al(2) and one Si(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Si(1) and one Si(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(1), one H(1), and one H(2) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Ca(1), one H(3), and one H(4) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Ca(1), one H(5), and one H(6) atom. is represented by the CIF file [CIF]
data_CaAl2Si3H6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.137
_cell_length_b   10.137
_cell_length_c   9.905
_cell_angle_alpha   83.884
_cell_angle_beta   83.884
_cell_angle_gamma   142.161
_symmetry_Int_Tables_number   1
_cell_volume   589.725
_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  0.158  0.372  0.948  1.0
  Ca  Ca1  1  0.372  0.158  0.448  1.0
  Al  Al2  1  0.417  0.485  0.567  1.0
  Al  Al3  1  0.485  0.417  0.067  1.0
  Al  Al4  1  0.328  0.751  0.400  1.0
  Al  Al5  1  0.751  0.328  0.900  1.0
  Si  Si6  1  0.752  0.993  0.503  1.0
  Si  Si7  1  0.993  0.752  0.003  1.0
  Si  Si8  1  0.426  0.263  0.801  1.0
  Si  Si9  1  0.263  0.426  0.301  1.0
  Si  Si10  1  0.333  0.997  0.169  1.0
  Si  Si11  1  0.997  0.333  0.669  1.0
  H  H12  1  0.870  0.812  0.551  1.0
  H  H13  1  0.812  0.870  0.051  1.0
  H  H14  1  0.895  0.688  0.625  1.0
  H  H15  1  0.688  0.895  0.125  1.0
  H  H16  1  0.881  0.565  0.309  1.0
  H  H17  1  0.565  0.881  0.809  1.0
  H  H18  1  0.836  0.438  0.455  1.0
  H  H19  1  0.438  0.836  0.955  1.0
  H  H20  1  0.296  0.915  0.724  1.0
  H  H21  1  0.915  0.296  0.224  1.0
  H  H22  1  0.445  0.957  0.592  1.0
  H  H23  1  0.957  0.445  0.092  1.0
  O  O24  1  0.679  0.778  0.531  1.0
  O  O25  1  0.778  0.679  0.031  1.0
  O  O26  1  0.553  0.927  0.473  1.0
  O  O27  1  0.927  0.553  0.973  1.0
  O  O28  1  0.425  0.327  0.643  1.0
  O  O29  1  0.327  0.425  0.143  1.0
  O  O30  1  0.308  0.898  0.324  1.0
  O  O31  1  0.898  0.308  0.824  1.0
  O  O32  1  0.208  0.407  0.684  1.0
  O  O33  1  0.407  0.208  0.184  1.0
  O  O34  1  0.374  0.663  0.284  1.0
  O  O35  1  0.663  0.374  0.784  1.0
  O  O36  1  0.396  0.354  0.911  1.0
  O  O37  1  0.354  0.396  0.411  1.0
  O  O38  1  0.505  0.069  0.036  1.0
  O  O39  1  0.069  0.505  0.536  1.0
  O  O40  1  0.206  0.983  0.866  1.0
  O  O41  1  0.983  0.206  0.366  1.0
  O  O42  1  0.077  0.799  0.147  1.0
  O  O43  1  0.799  0.077  0.647  1.0
  O  O44  1  0.981  0.831  0.559  1.0
  O  O45  1  0.831  0.981  0.059  1.0
  O  O46  1  0.761  0.422  0.389  1.0
  O  O47  1  0.422  0.761  0.889  1.0
  O  O48  1  0.368  0.979  0.621  1.0
  O  O49  1  0.979  0.368  0.121  1.0
[/CIF]
.