The material described by Ca4B5Si3(HO4)5 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(10), one O(13), one O(17), one O(18), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(17), one O(18), one O(2), one O(5), one O(7), 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(15), one O(19), one O(20), one O(3), one O(6), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(16), one O(19), one O(20), one O(4), one O(5), and one O(7) atom. There are five inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(14), one O(17), and one O(9) atom to form BO4 tetrahedra that share  a cornercorner with one B(5)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the second B site, B(2) is bonded to one O(10), one O(13), one O(18), and one O(2) atom to form BO4 tetrahedra that share  a cornercorner with one B(5)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. In the third B site, B(3) is bonded to one O(11), one O(16), one O(19), and one O(3) atom to form BO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the fourth B site, B(4) is bonded to one O(12), one O(15), one O(20), and one O(4) atom to form BO4 tetrahedra that share  a cornercorner with one B(5)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the fifth B site, B(5) is bonded to one O(13), one O(4), one O(5), and one O(9) atom to form corner-sharing BO4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(10), one O(14), one O(3), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one B(1)O4 tetrahedra,  a cornercorner with one B(2)O4 tetrahedra, and  a cornercorner with one B(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(11), one O(15), one O(2), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one B(2)O4 tetrahedra,  a cornercorner with one B(3)O4 tetrahedra, and  a cornercorner with one B(4)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(1), one O(12), one O(16), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one B(1)O4 tetrahedra,  a cornercorner with one B(3)O4 tetrahedra, and  a cornercorner with one B(4)O4 tetrahedra. There are five 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. In the third H site, H(3) is bonded in a single-bond geometry to one O(19) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(20) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one Si(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one B(2), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one B(3), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(4), one B(4), and one B(5) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one B(5), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Si(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), one B(1), and one B(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), one B(2), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one Ca(4), one B(3), and one Si(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one Ca(4), one B(4), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(2), and one B(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(1), and one Si(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ca(3), one B(4), and one Si(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ca(4), one B(3), and one Si(3) atom. In the seventeenth O site, O(17) is bonded in a distorted water-like geometry to one Ca(1), one Ca(2), one B(1), and one H(1) atom. In the eighteenth O site, O(18) is bonded in a distorted water-like geometry to one Ca(1), one Ca(2), one B(2), and one H(2) atom. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one Ca(3), one Ca(4), one B(3), and one H(3) atom. In the twentieth O site, O(20) is bonded in a distorted water-like geometry to one Ca(3), one Ca(4), one B(4), and one H(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Si3B5(HO4)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.874
_cell_length_b   7.658
_cell_length_c   9.594
_cell_angle_alpha   89.693
_cell_angle_beta   90.408
_cell_angle_gamma   90.290
_symmetry_Int_Tables_number   1
_cell_volume   358.088
_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  0.992  0.392  0.832  1.0
  Ca  Ca1  1  0.003  0.895  0.667  1.0
  Ca  Ca2  1  0.010  0.604  0.162  1.0
  Ca  Ca3  1  0.980  0.117  0.335  1.0
  Si  Si4  1  0.530  0.734  0.912  1.0
  Si  Si5  1  0.531  0.757  0.413  1.0
  Si  Si6  1  0.467  0.265  0.085  1.0
  B  B7  1  0.561  0.097  0.832  1.0
  B  B8  1  0.431  0.582  0.657  1.0
  B  B9  1  0.428  0.910  0.157  1.0
  B  B10  1  0.566  0.404  0.349  1.0
  B  B11  1  0.487  0.254  0.592  1.0
  H  H12  1  0.200  0.037  0.925  1.0
  H  H13  1  0.803  0.529  0.575  1.0
  H  H14  1  0.801  0.964  0.073  1.0
  H  H15  1  0.196  0.452  0.432  1.0
  H  H16  1  0.432  0.031  0.504  1.0
  O  O17  1  0.667  0.199  0.956  1.0
  O  O18  1  0.323  0.697  0.541  1.0
  O  O19  1  0.328  0.801  0.039  1.0
  O  O20  1  0.665  0.302  0.470  1.0
  O  O21  1  0.288  0.112  0.540  1.0
  O  O22  1  0.761  0.601  0.961  1.0
  O  O23  1  0.741  0.908  0.463  1.0
  O  O24  1  0.241  0.403  0.038  1.0
  O  O25  1  0.664  0.177  0.704  1.0
  O  O26  1  0.322  0.659  0.787  1.0
  O  O27  1  0.322  0.831  0.288  1.0
  O  O28  1  0.673  0.327  0.217  1.0
  O  O29  1  0.324  0.404  0.641  1.0
  O  O30  1  0.678  0.916  0.847  1.0
  O  O31  1  0.691  0.584  0.355  1.0
  O  O32  1  0.307  0.086  0.145  1.0
  O  O33  1  0.252  0.088  0.834  1.0
  O  O34  1  0.740  0.589  0.660  1.0
  O  O35  1  0.736  0.916  0.163  1.0
  O  O36  1  0.260  0.412  0.341  1.0
[/CIF]
.
The material described by Ca4B5Si3(HO4)5 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(10), one O(13), one O(17), one O(18), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(17), one O(18), one O(2), one O(5), one O(7), 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(15), one O(19), one O(20), one O(3), one O(6), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(16), one O(19), one O(20), one O(4), one O(5), and one O(7) atom. There are five inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(14), one O(17), and one O(9) atom to form BO4 tetrahedra that share  a cornercorner with one B(5)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the second B site, B(2) is bonded to one O(10), one O(13), one O(18), and one O(2) atom to form BO4 tetrahedra that share  a cornercorner with one B(5)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. In the third B site, B(3) is bonded to one O(11), one O(16), one O(19), and one O(3) atom to form BO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the fourth B site, B(4) is bonded to one O(12), one O(15), one O(20), and one O(4) atom to form BO4 tetrahedra that share  a cornercorner with one B(5)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the fifth B site, B(5) is bonded to one O(13), one O(4), one O(5), and one O(9) atom to form corner-sharing BO4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(10), one O(14), one O(3), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one B(1)O4 tetrahedra,  a cornercorner with one B(2)O4 tetrahedra, and  a cornercorner with one B(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(11), one O(15), one O(2), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one B(2)O4 tetrahedra,  a cornercorner with one B(3)O4 tetrahedra, and  a cornercorner with one B(4)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(1), one O(12), one O(16), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one B(1)O4 tetrahedra,  a cornercorner with one B(3)O4 tetrahedra, and  a cornercorner with one B(4)O4 tetrahedra. There are five 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. In the third H site, H(3) is bonded in a single-bond geometry to one O(19) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(20) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one Si(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one B(2), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one B(3), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(4), one B(4), and one B(5) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one B(5), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Si(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), one B(1), and one B(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), one B(2), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one Ca(4), one B(3), and one Si(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ca(3), one Ca(4), one B(4), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(2), and one B(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(2), one B(1), and one Si(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ca(3), one B(4), and one Si(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ca(4), one B(3), and one Si(3) atom. In the seventeenth O site, O(17) is bonded in a distorted water-like geometry to one Ca(1), one Ca(2), one B(1), and one H(1) atom. In the eighteenth O site, O(18) is bonded in a distorted water-like geometry to one Ca(1), one Ca(2), one B(2), and one H(2) atom. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one Ca(3), one Ca(4), one B(3), and one H(3) atom. In the twentieth O site, O(20) is bonded in a distorted water-like geometry to one Ca(3), one Ca(4), one B(4), and one H(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Si3B5(HO4)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.874
_cell_length_b   7.658
_cell_length_c   9.594
_cell_angle_alpha   89.693
_cell_angle_beta   90.408
_cell_angle_gamma   90.290
_symmetry_Int_Tables_number   1
_cell_volume   358.088
_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  0.992  0.392  0.832  1.0
  Ca  Ca1  1  0.003  0.895  0.667  1.0
  Ca  Ca2  1  0.010  0.604  0.162  1.0
  Ca  Ca3  1  0.980  0.117  0.335  1.0
  Si  Si4  1  0.530  0.734  0.912  1.0
  Si  Si5  1  0.531  0.757  0.413  1.0
  Si  Si6  1  0.467  0.265  0.085  1.0
  B  B7  1  0.561  0.097  0.832  1.0
  B  B8  1  0.431  0.582  0.657  1.0
  B  B9  1  0.428  0.910  0.157  1.0
  B  B10  1  0.566  0.404  0.349  1.0
  B  B11  1  0.487  0.254  0.592  1.0
  H  H12  1  0.200  0.037  0.925  1.0
  H  H13  1  0.803  0.529  0.575  1.0
  H  H14  1  0.801  0.964  0.073  1.0
  H  H15  1  0.196  0.452  0.432  1.0
  H  H16  1  0.432  0.031  0.504  1.0
  O  O17  1  0.667  0.199  0.956  1.0
  O  O18  1  0.323  0.697  0.541  1.0
  O  O19  1  0.328  0.801  0.039  1.0
  O  O20  1  0.665  0.302  0.470  1.0
  O  O21  1  0.288  0.112  0.540  1.0
  O  O22  1  0.761  0.601  0.961  1.0
  O  O23  1  0.741  0.908  0.463  1.0
  O  O24  1  0.241  0.403  0.038  1.0
  O  O25  1  0.664  0.177  0.704  1.0
  O  O26  1  0.322  0.659  0.787  1.0
  O  O27  1  0.322  0.831  0.288  1.0
  O  O28  1  0.673  0.327  0.217  1.0
  O  O29  1  0.324  0.404  0.641  1.0
  O  O30  1  0.678  0.916  0.847  1.0
  O  O31  1  0.691  0.584  0.355  1.0
  O  O32  1  0.307  0.086  0.145  1.0
  O  O33  1  0.252  0.088  0.834  1.0
  O  O34  1  0.740  0.589  0.660  1.0
  O  O35  1  0.736  0.916  0.163  1.0
  O  O36  1  0.260  0.412  0.341  1.0
[/CIF]
.