The compound described by Ca3Al4SiO12 crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form CaO6 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, edges with three equivalent Ca(2)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form CaO6 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, edges with three equivalent Ca(1)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. In the third Ca site, Ca(3) is bonded to one O(11), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form CaO6 octahedra that share corners with three equivalent Al(2)O4 tetrahedra, corners with three equivalent Al(3)O4 tetrahedra, corners with three equivalent Al(4)O4 tetrahedra, and corners with three equivalent Si(1)O4 tetrahedra. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) 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, edges with three equivalent Ca(1)O6 octahedra, and edges with three equivalent Ca(2)O6 octahedra. In the second Al site, Al(2) is bonded to one O(11), one O(2), one O(5), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ca(2)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with three equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-73°. In the third Al site, Al(3) is bonded to one O(12), one O(3), one O(7), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ca(2)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with three equivalent Al(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the fourth Al site, Al(4) is bonded to one O(12), one O(4), one O(7), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ca(2)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with three equivalent Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-66°. Si(1) is bonded to one O(1), one O(11), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ca(2)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with three equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-66°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Al(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Al(1), and one Al(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(3), one Al(2), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ca(3), one Al(2), and one Si(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Ca(3), one Al(3), and one Al(4) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Ca(3), one Al(3), and one Al(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(3), one Al(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Ca(3), one Al(3), and one Al(4) atom. is represented by the CIF card [CIF]
data_Ca3Al4SiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.484
_cell_length_b   5.514
_cell_length_c   9.787
_cell_angle_alpha   86.567
_cell_angle_beta   98.872
_cell_angle_gamma   119.603
_symmetry_Int_Tables_number   1
_cell_volume   254.187
_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  0.833  0.665  0.503  1.0
  Ca  Ca1  1  0.169  0.336  0.501  1.0
  Ca  Ca2  1  0.002  0.005  0.977  1.0
  Al  Al3  1  0.491  0.994  0.504  1.0
  Al  Al4  1  0.391  0.677  0.202  1.0
  Al  Al5  1  0.282  0.672  0.802  1.0
  Al  Al6  1  0.610  0.324  0.803  1.0
  Si  Si7  1  0.718  0.324  0.202  1.0
  O  O8  1  0.756  0.297  0.373  1.0
  O  O9  1  0.458  0.717  0.384  1.0
  O  O10  1  0.247  0.707  0.620  1.0
  O  O11  1  0.543  0.285  0.618  1.0
  O  O12  1  0.028  0.410  0.151  1.0
  O  O13  1  0.630  0.569  0.155  1.0
  O  O14  1  0.956  0.616  0.853  1.0
  O  O15  1  0.338  0.382  0.851  1.0
  O  O16  1  0.190  0.001  0.394  1.0
  O  O17  1  0.811  0.006  0.604  1.0
  O  O18  1  0.464  0.015  0.135  1.0
  O  O19  1  0.582  0.999  0.867  1.0
[/CIF]
.
The compound described by Ca3Al4SiO12 crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form CaO6 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, edges with three equivalent Ca(2)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form CaO6 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, edges with three equivalent Ca(1)O6 octahedra, and edges with three equivalent Al(1)O6 octahedra. In the third Ca site, Ca(3) is bonded to one O(11), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form CaO6 octahedra that share corners with three equivalent Al(2)O4 tetrahedra, corners with three equivalent Al(3)O4 tetrahedra, corners with three equivalent Al(4)O4 tetrahedra, and corners with three equivalent Si(1)O4 tetrahedra. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) 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, edges with three equivalent Ca(1)O6 octahedra, and edges with three equivalent Ca(2)O6 octahedra. In the second Al site, Al(2) is bonded to one O(11), one O(2), one O(5), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ca(2)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with three equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-73°. In the third Al site, Al(3) is bonded to one O(12), one O(3), one O(7), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ca(2)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with three equivalent Al(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the fourth Al site, Al(4) is bonded to one O(12), one O(4), one O(7), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ca(2)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with three equivalent Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-66°. Si(1) is bonded to one O(1), one O(11), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ca(2)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with three equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-66°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Al(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Al(1), and one Al(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(3), one Al(2), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ca(3), one Al(2), and one Si(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Ca(3), one Al(3), and one Al(4) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Ca(3), one Al(3), and one Al(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(3), one Al(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Ca(3), one Al(3), and one Al(4) atom. is represented by the CIF card [CIF]
data_Ca3Al4SiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.484
_cell_length_b   5.514
_cell_length_c   9.787
_cell_angle_alpha   86.567
_cell_angle_beta   98.872
_cell_angle_gamma   119.603
_symmetry_Int_Tables_number   1
_cell_volume   254.187
_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  0.833  0.665  0.503  1.0
  Ca  Ca1  1  0.169  0.336  0.501  1.0
  Ca  Ca2  1  0.002  0.005  0.977  1.0
  Al  Al3  1  0.491  0.994  0.504  1.0
  Al  Al4  1  0.391  0.677  0.202  1.0
  Al  Al5  1  0.282  0.672  0.802  1.0
  Al  Al6  1  0.610  0.324  0.803  1.0
  Si  Si7  1  0.718  0.324  0.202  1.0
  O  O8  1  0.756  0.297  0.373  1.0
  O  O9  1  0.458  0.717  0.384  1.0
  O  O10  1  0.247  0.707  0.620  1.0
  O  O11  1  0.543  0.285  0.618  1.0
  O  O12  1  0.028  0.410  0.151  1.0
  O  O13  1  0.630  0.569  0.155  1.0
  O  O14  1  0.956  0.616  0.853  1.0
  O  O15  1  0.338  0.382  0.851  1.0
  O  O16  1  0.190  0.001  0.394  1.0
  O  O17  1  0.811  0.006  0.604  1.0
  O  O18  1  0.464  0.015  0.135  1.0
  O  O19  1  0.582  0.999  0.867  1.0
[/CIF]
.