The material described by CaAl2Si2(H2O5)2 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded to one O(1), one O(5), and four equivalent O(2) atoms to form distorted CaO6 octahedra that share corners with four equivalent Al(1)O6 octahedra and corners with six equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. Al(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 64°. Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-69°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Al(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Al(1) and one H(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and two equivalent H(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAl2Si2(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.339
_cell_length_b   5.339
_cell_length_c   13.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.931
_symmetry_Int_Tables_number   1
_cell_volume   348.310
_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  0.664  0.336  0.250  1.0
  Ca  Ca1  1  0.336  0.664  0.750  1.0
  Al  Al2  1  0.500  0.000  0.500  1.0
  Al  Al3  1  0.000  0.500  0.500  1.0
  Al  Al4  1  0.500  0.000  0.000  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  Si  Si6  1  0.018  0.982  0.367  1.0
  Si  Si7  1  0.982  0.018  0.633  1.0
  Si  Si8  1  0.018  0.982  0.133  1.0
  Si  Si9  1  0.982  0.018  0.867  1.0
  H  H10  1  0.337  0.663  0.312  1.0
  H  H11  1  0.663  0.337  0.688  1.0
  H  H12  1  0.337  0.663  0.188  1.0
  H  H13  1  0.663  0.337  0.812  1.0
  H  H14  1  0.465  0.535  0.437  1.0
  H  H15  1  0.535  0.465  0.563  1.0
  H  H16  1  0.465  0.535  0.063  1.0
  H  H17  1  0.535  0.465  0.937  1.0
  O  O18  1  0.951  0.049  0.250  1.0
  O  O19  1  0.049  0.951  0.750  1.0
  O  O20  1  0.348  0.111  0.385  1.0
  O  O21  1  0.111  0.348  0.615  1.0
  O  O22  1  0.348  0.111  0.115  1.0
  O  O23  1  0.111  0.348  0.885  1.0
  O  O24  1  0.652  0.889  0.615  1.0
  O  O25  1  0.889  0.652  0.385  1.0
  O  O26  1  0.652  0.889  0.885  1.0
  O  O27  1  0.889  0.652  0.115  1.0
  O  O28  1  0.861  0.139  0.435  1.0
  O  O29  1  0.139  0.861  0.565  1.0
  O  O30  1  0.861  0.139  0.065  1.0
  O  O31  1  0.139  0.861  0.935  1.0
  O  O32  1  0.357  0.643  0.448  1.0
  O  O33  1  0.643  0.357  0.552  1.0
  O  O34  1  0.357  0.643  0.052  1.0
  O  O35  1  0.643  0.357  0.948  1.0
  O  O36  1  0.398  0.602  0.250  1.0
  O  O37  1  0.602  0.398  0.750  1.0
[/CIF]
.
The material described by CaAl2Si2(H2O5)2 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded to one O(1), one O(5), and four equivalent O(2) atoms to form distorted CaO6 octahedra that share corners with four equivalent Al(1)O6 octahedra and corners with six equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. Al(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 64°. Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-69°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Al(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Al(1) and one H(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and two equivalent H(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAl2Si2(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.339
_cell_length_b   5.339
_cell_length_c   13.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.931
_symmetry_Int_Tables_number   1
_cell_volume   348.310
_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  0.664  0.336  0.250  1.0
  Ca  Ca1  1  0.336  0.664  0.750  1.0
  Al  Al2  1  0.500  0.000  0.500  1.0
  Al  Al3  1  0.000  0.500  0.500  1.0
  Al  Al4  1  0.500  0.000  0.000  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  Si  Si6  1  0.018  0.982  0.367  1.0
  Si  Si7  1  0.982  0.018  0.633  1.0
  Si  Si8  1  0.018  0.982  0.133  1.0
  Si  Si9  1  0.982  0.018  0.867  1.0
  H  H10  1  0.337  0.663  0.312  1.0
  H  H11  1  0.663  0.337  0.688  1.0
  H  H12  1  0.337  0.663  0.188  1.0
  H  H13  1  0.663  0.337  0.812  1.0
  H  H14  1  0.465  0.535  0.437  1.0
  H  H15  1  0.535  0.465  0.563  1.0
  H  H16  1  0.465  0.535  0.063  1.0
  H  H17  1  0.535  0.465  0.937  1.0
  O  O18  1  0.951  0.049  0.250  1.0
  O  O19  1  0.049  0.951  0.750  1.0
  O  O20  1  0.348  0.111  0.385  1.0
  O  O21  1  0.111  0.348  0.615  1.0
  O  O22  1  0.348  0.111  0.115  1.0
  O  O23  1  0.111  0.348  0.885  1.0
  O  O24  1  0.652  0.889  0.615  1.0
  O  O25  1  0.889  0.652  0.385  1.0
  O  O26  1  0.652  0.889  0.885  1.0
  O  O27  1  0.889  0.652  0.115  1.0
  O  O28  1  0.861  0.139  0.435  1.0
  O  O29  1  0.139  0.861  0.565  1.0
  O  O30  1  0.861  0.139  0.065  1.0
  O  O31  1  0.139  0.861  0.935  1.0
  O  O32  1  0.357  0.643  0.448  1.0
  O  O33  1  0.643  0.357  0.552  1.0
  O  O34  1  0.357  0.643  0.052  1.0
  O  O35  1  0.643  0.357  0.948  1.0
  O  O36  1  0.398  0.602  0.250  1.0
  O  O37  1  0.602  0.398  0.750  1.0
[/CIF]
.