The crystal structure described by CaAl2SiO6 is Esseneite-like structured and crystallizes in the triclinic P1 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(1), one O(12), one O(17), one O(18), one O(23), one O(24), one O(6), and one O(7) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(15), one O(20), one O(21), one O(3), one O(4), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(13), one O(18), one O(19), one O(24), one O(5), and one O(6) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(15), one O(16), one O(2), one O(21), one O(22), one O(3), one O(8), and one O(9) atom. There are eight inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(21), and one O(3) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra, and corners with two equivalent Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-64°. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(12), and one O(18) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-63°. In the third Al site, Al(3) is bonded to one O(19), one O(20), one O(21), and one O(3) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-65°. In the fourth Al site, Al(4) is bonded to one O(22), one O(23), one O(24), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-62°. In the fifth Al site, Al(5) is bonded to one O(1), one O(11), one O(13), one O(19), one O(5), and one O(7) atom to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and edges with two equivalent Al(7)O6 octahedra. In the sixth Al site, Al(6) is bonded to one O(10), one O(16), one O(2), one O(22), one O(4), and one O(8) atom to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(4)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and edges with two equivalent Al(8)O6 octahedra. In the seventh Al site, Al(7) is bonded to one O(1), one O(13), one O(17), one O(19), one O(23), and one O(7) atom to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra,  a cornercorner with one Al(4)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and edges with two equivalent Al(5)O6 octahedra. In the eighth Al site, Al(8) is bonded to one O(10), one O(14), one O(16), one O(20), one O(22), and one O(4) atom to form AlO6 octahedra that share  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra,  a cornercorner with one Al(4)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and edges with two equivalent Al(6)O6 octahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(24), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Al(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-59°. In the second Si site, Si(2) is bonded to one O(15), one O(7), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-59°. In the third Si site, Si(3) is bonded to one O(13), one O(14), one O(15), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-58°. In the fourth Si site, Si(4) is bonded to one O(12), one O(16), one O(17), and one O(18) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-60°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Al(1), one Al(5), and one Al(7) atom to form distorted corner-sharing OCaAl3 tetrahedra. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(4), one Al(1), and one Al(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Al(6), one Al(8), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(3), one Al(5), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(4), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Al(5), one Al(7), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ca(4), one Al(6), and one Si(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(2), and one Si(3) atom. In the tenth O site, O(10) is bonded to one Ca(2), one Al(2), one Al(6), and one Al(8) atom to form corner-sharing OCaAl3 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Ca(3), one Al(2), and one Al(5) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(2), and one Si(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(3), one Al(5), one Al(7), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(2), one Al(8), and one Si(3) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(2), and one Si(3) atom. In the sixteenth O site, O(16) is bonded to one Ca(4), one Al(6), one Al(8), and one Si(4) atom to form distorted corner-sharing OCaAl2Si tetrahedra. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ca(1), one Al(7), and one Si(4) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(2), and one Si(4) atom. In the nineteenth O site, O(19) is bonded to one Ca(3), one Al(3), one Al(5), and one Al(7) atom to form distorted corner-sharing OCaAl3 tetrahedra. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Ca(2), one Al(3), and one Al(8) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one Al(1), and one Al(3) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Ca(4), one Al(4), one Al(6), and one Al(8) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Ca(1), one Al(4), and one Al(7) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(4), and one Si(1) atom. is represented by the CIF file [CIF]
data_CaAl2SiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.334
_cell_length_b   8.743
_cell_length_c   9.705
_cell_angle_alpha   89.606
_cell_angle_beta   74.622
_cell_angle_gamma   89.321
_symmetry_Int_Tables_number   1
_cell_volume   436.352
_cell_formula_units_Z   4
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  0.238  0.689  0.004  1.0
  Ca  Ca1  1  0.752  0.188  0.489  1.0
  Ca  Ca2  1  0.748  0.311  0.004  1.0
  Ca  Ca3  1  0.263  0.812  0.485  1.0
  Al  Al4  1  0.921  0.905  0.289  1.0
  Al  Al5  1  0.077  0.404  0.215  1.0
  Al  Al6  1  0.416  0.100  0.288  1.0
  Al  Al7  1  0.925  0.597  0.787  1.0
  Al  Al8  1  0.247  0.091  0.002  1.0
  Al  Al9  1  0.777  0.591  0.493  1.0
  Al  Al10  1  0.750  0.908  0.005  1.0
  Al  Al11  1  0.248  0.408  0.502  1.0
  Si  Si12  1  0.424  0.402  0.790  1.0
  Si  Si13  1  0.568  0.902  0.714  1.0
  Si  Si14  1  0.065  0.093  0.714  1.0
  Si  Si15  1  0.578  0.598  0.211  1.0
  O  O16  1  0.020  0.923  0.098  1.0
  O  O17  1  0.964  0.728  0.364  1.0
  O  O18  1  0.609  0.977  0.364  1.0
  O  O19  1  0.509  0.419  0.612  1.0
  O  O20  1  0.449  0.232  0.857  1.0
  O  O21  1  0.132  0.474  0.857  1.0
  O  O22  1  0.480  0.913  0.889  1.0
  O  O23  1  0.576  0.740  0.633  1.0
  O  O24  1  0.854  0.987  0.655  1.0
  O  O25  1  0.976  0.415  0.403  1.0
  O  O26  1  0.063  0.236  0.123  1.0
  O  O27  1  0.383  0.490  0.148  1.0
  O  O28  1  0.984  0.087  0.888  1.0
  O  O29  1  0.062  0.255  0.634  1.0
  O  O30  1  0.353  0.007  0.654  1.0
  O  O31  1  0.501  0.587  0.389  1.0
  O  O32  1  0.554  0.765  0.140  1.0
  O  O33  1  0.869  0.525  0.143  1.0
  O  O34  1  0.520  0.077  0.096  1.0
  O  O35  1  0.448  0.276  0.368  1.0
  O  O36  1  0.107  0.027  0.365  1.0
  O  O37  1  0.033  0.578  0.599  1.0
  O  O38  1  0.938  0.769  0.874  1.0
  O  O39  1  0.617  0.512  0.854  1.0
[/CIF]
.
The crystal structure described by CaAl2SiO6 is Esseneite-like structured and crystallizes in the triclinic P1 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(1), one O(12), one O(17), one O(18), one O(23), one O(24), one O(6), and one O(7) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(15), one O(20), one O(21), one O(3), one O(4), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(13), one O(18), one O(19), one O(24), one O(5), and one O(6) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(15), one O(16), one O(2), one O(21), one O(22), one O(3), one O(8), and one O(9) atom. There are eight inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(21), and one O(3) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra, and corners with two equivalent Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-64°. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(12), and one O(18) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-63°. In the third Al site, Al(3) is bonded to one O(19), one O(20), one O(21), and one O(3) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-65°. In the fourth Al site, Al(4) is bonded to one O(22), one O(23), one O(24), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-62°. In the fifth Al site, Al(5) is bonded to one O(1), one O(11), one O(13), one O(19), one O(5), and one O(7) atom to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and edges with two equivalent Al(7)O6 octahedra. In the sixth Al site, Al(6) is bonded to one O(10), one O(16), one O(2), one O(22), one O(4), and one O(8) atom to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(4)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and edges with two equivalent Al(8)O6 octahedra. In the seventh Al site, Al(7) is bonded to one O(1), one O(13), one O(17), one O(19), one O(23), and one O(7) atom to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra,  a cornercorner with one Al(4)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and edges with two equivalent Al(5)O6 octahedra. In the eighth Al site, Al(8) is bonded to one O(10), one O(14), one O(16), one O(20), one O(22), and one O(4) atom to form AlO6 octahedra that share  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra,  a cornercorner with one Al(4)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and edges with two equivalent Al(6)O6 octahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(24), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Al(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-59°. In the second Si site, Si(2) is bonded to one O(15), one O(7), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-59°. In the third Si site, Si(3) is bonded to one O(13), one O(14), one O(15), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(5)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-58°. In the fourth Si site, Si(4) is bonded to one O(12), one O(16), one O(17), and one O(18) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(6)O6 octahedra,  a cornercorner with one Al(7)O6 octahedra,  a cornercorner with one Al(8)O6 octahedra, and corners with two equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-60°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Al(1), one Al(5), and one Al(7) atom to form distorted corner-sharing OCaAl3 tetrahedra. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(4), one Al(1), and one Al(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Al(6), one Al(8), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(3), one Al(5), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(4), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Al(5), one Al(7), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ca(4), one Al(6), and one Si(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(2), and one Si(3) atom. In the tenth O site, O(10) is bonded to one Ca(2), one Al(2), one Al(6), and one Al(8) atom to form corner-sharing OCaAl3 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Ca(3), one Al(2), and one Al(5) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(2), and one Si(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(3), one Al(5), one Al(7), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(2), one Al(8), and one Si(3) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(2), and one Si(3) atom. In the sixteenth O site, O(16) is bonded to one Ca(4), one Al(6), one Al(8), and one Si(4) atom to form distorted corner-sharing OCaAl2Si tetrahedra. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ca(1), one Al(7), and one Si(4) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(2), and one Si(4) atom. In the nineteenth O site, O(19) is bonded to one Ca(3), one Al(3), one Al(5), and one Al(7) atom to form distorted corner-sharing OCaAl3 tetrahedra. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Ca(2), one Al(3), and one Al(8) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one Al(1), and one Al(3) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Ca(4), one Al(4), one Al(6), and one Al(8) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Ca(1), one Al(4), and one Al(7) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(4), and one Si(1) atom. is represented by the CIF file [CIF]
data_CaAl2SiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.334
_cell_length_b   8.743
_cell_length_c   9.705
_cell_angle_alpha   89.606
_cell_angle_beta   74.622
_cell_angle_gamma   89.321
_symmetry_Int_Tables_number   1
_cell_volume   436.352
_cell_formula_units_Z   4
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  0.238  0.689  0.004  1.0
  Ca  Ca1  1  0.752  0.188  0.489  1.0
  Ca  Ca2  1  0.748  0.311  0.004  1.0
  Ca  Ca3  1  0.263  0.812  0.485  1.0
  Al  Al4  1  0.921  0.905  0.289  1.0
  Al  Al5  1  0.077  0.404  0.215  1.0
  Al  Al6  1  0.416  0.100  0.288  1.0
  Al  Al7  1  0.925  0.597  0.787  1.0
  Al  Al8  1  0.247  0.091  0.002  1.0
  Al  Al9  1  0.777  0.591  0.493  1.0
  Al  Al10  1  0.750  0.908  0.005  1.0
  Al  Al11  1  0.248  0.408  0.502  1.0
  Si  Si12  1  0.424  0.402  0.790  1.0
  Si  Si13  1  0.568  0.902  0.714  1.0
  Si  Si14  1  0.065  0.093  0.714  1.0
  Si  Si15  1  0.578  0.598  0.211  1.0
  O  O16  1  0.020  0.923  0.098  1.0
  O  O17  1  0.964  0.728  0.364  1.0
  O  O18  1  0.609  0.977  0.364  1.0
  O  O19  1  0.509  0.419  0.612  1.0
  O  O20  1  0.449  0.232  0.857  1.0
  O  O21  1  0.132  0.474  0.857  1.0
  O  O22  1  0.480  0.913  0.889  1.0
  O  O23  1  0.576  0.740  0.633  1.0
  O  O24  1  0.854  0.987  0.655  1.0
  O  O25  1  0.976  0.415  0.403  1.0
  O  O26  1  0.063  0.236  0.123  1.0
  O  O27  1  0.383  0.490  0.148  1.0
  O  O28  1  0.984  0.087  0.888  1.0
  O  O29  1  0.062  0.255  0.634  1.0
  O  O30  1  0.353  0.007  0.654  1.0
  O  O31  1  0.501  0.587  0.389  1.0
  O  O32  1  0.554  0.765  0.140  1.0
  O  O33  1  0.869  0.525  0.143  1.0
  O  O34  1  0.520  0.077  0.096  1.0
  O  O35  1  0.448  0.276  0.368  1.0
  O  O36  1  0.107  0.027  0.365  1.0
  O  O37  1  0.033  0.578  0.599  1.0
  O  O38  1  0.938  0.769  0.874  1.0
  O  O39  1  0.617  0.512  0.854  1.0
[/CIF]
.