The compound described by Ca4FeAl5Si6(HO13)2 crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(1), one O(13), one O(15), two equivalent O(19), two equivalent O(6), and two equivalent O(9) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(14), one O(2), two equivalent O(20), and two equivalent O(5) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(18), two equivalent O(19), two equivalent O(3), and two equivalent O(4) atoms. In the fourth Ca site, Ca(4) is bonded in a 10-coordinate geometry to one O(17), one O(2), two equivalent O(12), two equivalent O(20), two equivalent O(3), and two equivalent O(4) atoms. Fe(1) is bonded to one O(12), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, corners with two equivalent Si(6)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(13), one O(14), one O(5), one O(6), one O(7), and one O(8) atom to form AlO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. In the second Al site, Al(2) is bonded to one O(15), one O(16), one O(17), one O(18), one O(19), and one O(20) atom to form AlO6 octahedra that share  a cornercorner with one Si(1)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(2)O6 octahedra. In the third Al site, Al(3) is bonded to one O(11), one O(7), two equivalent O(3), and two equivalent O(5) atoms to form distorted AlO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(5)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(9), and two equivalent O(19) atoms to form SiO4 tetrahedra that share  a cornercorner with one Al(3)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-52°. In the second Si site, Si(2) is bonded to one O(10), one O(12), and two equivalent O(20) atoms to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-54°. In the third Si site, Si(3) is bonded to one O(13), one O(15), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, and corners with two equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourth Si site, Si(4) is bonded to one O(14), one O(16), and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, and corners with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the fifth Si site, Si(5) is bonded to one O(1), one O(10), and two equivalent O(5) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the sixth Si site, Si(6) is bonded to one O(2), one O(9), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-56°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(17) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(18) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Si(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one Si(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one Al(3), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one Fe(1), and one Si(4) atom. In the fifth O site, O(5) is bonded to one Ca(2), one Al(1), one Al(3), and one Si(5) atom to form distorted OCaAl2Si tetrahedra that share  a cornercorner with one O(5)CaAl2Si tetrahedra,  a cornercorner with one O(6)CaAlFeSi tetrahedra, and  an edgeedge with one O(5)CaAl2Si tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Fe(1), one Al(1), and one Si(6) atom to form distorted OCaAlFeSi tetrahedra that share  a cornercorner with one O(5)CaAl2Si tetrahedra,  a cornercorner with one O(6)CaAlFeSi tetrahedra, and  an edgeedge with one O(6)CaAlFeSi tetrahedra. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Al(3) and two equivalent Al(1) atoms. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Fe(1) and two equivalent Al(1) atoms. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to two equivalent Ca(1), one Si(1), and one Si(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(5) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(3) and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent Ca(4), one Fe(1), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Al(1), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Al(1), and one Si(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Al(2), and one Si(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to two equivalent Al(2) and one Si(4) atom. In the seventeenth O site, O(17) is bonded in a 1-coordinate geometry to one Ca(4), two equivalent Al(2), and one H(1) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ca(3), two equivalent Al(2), and one H(2) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(2), and one Si(1) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one Al(2), and one Si(2) atom. is represented by the CIF file [CIF]
data_Ca4Al5FeSi6(HO13)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.680
_cell_length_b   8.976
_cell_length_c   10.264
_cell_angle_alpha   64.689
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.100
_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  0.500  0.240  0.157  1.0
  Ca  Ca1  1  0.000  0.759  0.846  1.0
  Ca  Ca2  1  0.500  0.391  0.423  1.0
  Ca  Ca3  1  0.000  0.608  0.578  1.0
  Al  Al4  1  0.750  0.997  0.002  1.0
  Al  Al5  1  0.250  0.997  0.002  1.0
  Al  Al6  1  0.751  0.001  0.500  1.0
  Al  Al7  1  0.249  0.001  0.500  1.0
  Al  Al8  1  0.000  0.711  0.225  1.0
  Fe  Fe9  1  0.500  0.291  0.779  1.0
  Si  Si10  1  0.000  0.322  0.274  1.0
  Si  Si11  1  0.500  0.686  0.725  1.0
  Si  Si12  1  0.500  0.817  0.316  1.0
  Si  Si13  1  0.000  0.181  0.683  1.0
  Si  Si14  1  0.500  0.661  0.049  1.0
  Si  Si15  1  0.000  0.337  0.953  1.0
  H  H16  1  0.000  0.939  0.326  1.0
  H  H17  1  0.500  0.061  0.673  1.0
  O  O18  1  0.500  0.482  0.180  1.0
  O  O19  1  0.000  0.515  0.821  1.0
  O  O20  1  0.737  0.701  0.350  1.0
  O  O21  1  0.232  0.302  0.644  1.0
  O  O22  1  0.768  0.302  0.644  1.0
  O  O23  1  0.263  0.701  0.350  1.0
  O  O24  1  0.747  0.763  0.045  1.0
  O  O25  1  0.244  0.231  0.960  1.0
  O  O26  1  0.756  0.231  0.960  1.0
  O  O27  1  0.253  0.763  0.045  1.0
  O  O28  1  0.000  0.940  0.132  1.0
  O  O29  1  0.500  0.046  0.872  1.0
  O  O30  1  0.000  0.366  0.101  1.0
  O  O31  1  0.500  0.633  0.899  1.0
  O  O32  1  0.000  0.490  0.295  1.0
  O  O33  1  0.500  0.526  0.692  1.0
  O  O34  1  0.500  0.960  0.144  1.0
  O  O35  1  0.000  0.040  0.856  1.0
  O  O36  1  0.500  0.937  0.403  1.0
  O  O37  1  0.000  0.062  0.597  1.0
  O  O38  1  0.000  0.919  0.428  1.0
  O  O39  1  0.500  0.082  0.571  1.0
  O  O40  1  0.765  0.210  0.344  1.0
  O  O41  1  0.262  0.794  0.658  1.0
  O  O42  1  0.738  0.794  0.658  1.0
  O  O43  1  0.235  0.210  0.344  1.0
[/CIF]
.
The compound described by Ca4FeAl5Si6(HO13)2 crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(1), one O(13), one O(15), two equivalent O(19), two equivalent O(6), and two equivalent O(9) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(14), one O(2), two equivalent O(20), and two equivalent O(5) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(18), two equivalent O(19), two equivalent O(3), and two equivalent O(4) atoms. In the fourth Ca site, Ca(4) is bonded in a 10-coordinate geometry to one O(17), one O(2), two equivalent O(12), two equivalent O(20), two equivalent O(3), and two equivalent O(4) atoms. Fe(1) is bonded to one O(12), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, corners with two equivalent Si(6)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(13), one O(14), one O(5), one O(6), one O(7), and one O(8) atom to form AlO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. In the second Al site, Al(2) is bonded to one O(15), one O(16), one O(17), one O(18), one O(19), and one O(20) atom to form AlO6 octahedra that share  a cornercorner with one Si(1)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(2)O6 octahedra. In the third Al site, Al(3) is bonded to one O(11), one O(7), two equivalent O(3), and two equivalent O(5) atoms to form distorted AlO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(5)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(9), and two equivalent O(19) atoms to form SiO4 tetrahedra that share  a cornercorner with one Al(3)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-52°. In the second Si site, Si(2) is bonded to one O(10), one O(12), and two equivalent O(20) atoms to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-54°. In the third Si site, Si(3) is bonded to one O(13), one O(15), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, and corners with two equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourth Si site, Si(4) is bonded to one O(14), one O(16), and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, and corners with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the fifth Si site, Si(5) is bonded to one O(1), one O(10), and two equivalent O(5) atoms to form SiO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the sixth Si site, Si(6) is bonded to one O(2), one O(9), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-56°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(17) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(18) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Si(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one Si(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one Al(3), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one Fe(1), and one Si(4) atom. In the fifth O site, O(5) is bonded to one Ca(2), one Al(1), one Al(3), and one Si(5) atom to form distorted OCaAl2Si tetrahedra that share  a cornercorner with one O(5)CaAl2Si tetrahedra,  a cornercorner with one O(6)CaAlFeSi tetrahedra, and  an edgeedge with one O(5)CaAl2Si tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Fe(1), one Al(1), and one Si(6) atom to form distorted OCaAlFeSi tetrahedra that share  a cornercorner with one O(5)CaAl2Si tetrahedra,  a cornercorner with one O(6)CaAlFeSi tetrahedra, and  an edgeedge with one O(6)CaAlFeSi tetrahedra. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Al(3) and two equivalent Al(1) atoms. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Fe(1) and two equivalent Al(1) atoms. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to two equivalent Ca(1), one Si(1), and one Si(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(5) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(3) and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent Ca(4), one Fe(1), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Al(1), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Al(1), and one Si(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Al(2), and one Si(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to two equivalent Al(2) and one Si(4) atom. In the seventeenth O site, O(17) is bonded in a 1-coordinate geometry to one Ca(4), two equivalent Al(2), and one H(1) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ca(3), two equivalent Al(2), and one H(2) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(2), and one Si(1) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one Al(2), and one Si(2) atom. is represented by the CIF file [CIF]
data_Ca4Al5FeSi6(HO13)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.680
_cell_length_b   8.976
_cell_length_c   10.264
_cell_angle_alpha   64.689
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.100
_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  0.500  0.240  0.157  1.0
  Ca  Ca1  1  0.000  0.759  0.846  1.0
  Ca  Ca2  1  0.500  0.391  0.423  1.0
  Ca  Ca3  1  0.000  0.608  0.578  1.0
  Al  Al4  1  0.750  0.997  0.002  1.0
  Al  Al5  1  0.250  0.997  0.002  1.0
  Al  Al6  1  0.751  0.001  0.500  1.0
  Al  Al7  1  0.249  0.001  0.500  1.0
  Al  Al8  1  0.000  0.711  0.225  1.0
  Fe  Fe9  1  0.500  0.291  0.779  1.0
  Si  Si10  1  0.000  0.322  0.274  1.0
  Si  Si11  1  0.500  0.686  0.725  1.0
  Si  Si12  1  0.500  0.817  0.316  1.0
  Si  Si13  1  0.000  0.181  0.683  1.0
  Si  Si14  1  0.500  0.661  0.049  1.0
  Si  Si15  1  0.000  0.337  0.953  1.0
  H  H16  1  0.000  0.939  0.326  1.0
  H  H17  1  0.500  0.061  0.673  1.0
  O  O18  1  0.500  0.482  0.180  1.0
  O  O19  1  0.000  0.515  0.821  1.0
  O  O20  1  0.737  0.701  0.350  1.0
  O  O21  1  0.232  0.302  0.644  1.0
  O  O22  1  0.768  0.302  0.644  1.0
  O  O23  1  0.263  0.701  0.350  1.0
  O  O24  1  0.747  0.763  0.045  1.0
  O  O25  1  0.244  0.231  0.960  1.0
  O  O26  1  0.756  0.231  0.960  1.0
  O  O27  1  0.253  0.763  0.045  1.0
  O  O28  1  0.000  0.940  0.132  1.0
  O  O29  1  0.500  0.046  0.872  1.0
  O  O30  1  0.000  0.366  0.101  1.0
  O  O31  1  0.500  0.633  0.899  1.0
  O  O32  1  0.000  0.490  0.295  1.0
  O  O33  1  0.500  0.526  0.692  1.0
  O  O34  1  0.500  0.960  0.144  1.0
  O  O35  1  0.000  0.040  0.856  1.0
  O  O36  1  0.500  0.937  0.403  1.0
  O  O37  1  0.000  0.062  0.597  1.0
  O  O38  1  0.000  0.919  0.428  1.0
  O  O39  1  0.500  0.082  0.571  1.0
  O  O40  1  0.765  0.210  0.344  1.0
  O  O41  1  0.262  0.794  0.658  1.0
  O  O42  1  0.738  0.794  0.658  1.0
  O  O43  1  0.235  0.210  0.344  1.0
[/CIF]
.