The material described by CaBSiO4(OH) crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. Si(1) is bonded to one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form edge-sharing SiO5 trigonal bipyramids. H(1) is bonded in a distorted single-bond geometry to one O(2) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Ca(1), one Si(1), and one H(1) atom. In the second O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Si(1) atoms. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one H(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one Si(1) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_CaSiBHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.444
_cell_length_b   5.852
_cell_length_c   8.256
_cell_angle_alpha   89.320
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   407.969
_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  0.205  0.107  0.681  1.0
  Ca  Ca1  1  0.705  0.893  0.819  1.0
  Ca  Ca2  1  0.795  0.893  0.319  1.0
  Ca  Ca3  1  0.295  0.107  0.181  1.0
  Si  Si4  1  0.545  0.439  0.852  1.0
  Si  Si5  1  0.045  0.561  0.648  1.0
  Si  Si6  1  0.455  0.561  0.148  1.0
  Si  Si7  1  0.955  0.439  0.352  1.0
  B  B8  1  0.632  0.328  0.385  1.0
  B  B9  1  0.132  0.672  0.115  1.0
  B  B10  1  0.368  0.672  0.615  1.0
  B  B11  1  0.868  0.328  0.885  1.0
  H  H12  1  0.452  0.821  0.367  1.0
  H  H13  1  0.952  0.179  0.133  1.0
  H  H14  1  0.548  0.179  0.633  1.0
  H  H15  1  0.048  0.821  0.867  1.0
  O  O16  1  0.978  0.690  0.476  1.0
  O  O17  1  0.478  0.310  0.024  1.0
  O  O18  1  0.022  0.310  0.524  1.0
  O  O19  1  0.522  0.690  0.976  1.0
  O  O20  1  0.657  0.140  0.478  1.0
  O  O21  1  0.157  0.860  0.022  1.0
  O  O22  1  0.343  0.860  0.522  1.0
  O  O23  1  0.843  0.140  0.978  1.0
  O  O24  1  0.744  0.473  0.839  1.0
  O  O25  1  0.244  0.527  0.661  1.0
  O  O26  1  0.256  0.527  0.161  1.0
  O  O27  1  0.756  0.473  0.339  1.0
  O  O28  1  0.514  0.616  0.683  1.0
  O  O29  1  0.014  0.384  0.817  1.0
  O  O30  1  0.486  0.384  0.317  1.0
  O  O31  1  0.986  0.616  0.183  1.0
  O  O32  1  0.494  0.816  0.251  1.0
  O  O33  1  0.994  0.184  0.249  1.0
  O  O34  1  0.506  0.184  0.749  1.0
  O  O35  1  0.006  0.816  0.751  1.0
[/CIF]
.
The material described by CaBSiO4(OH) crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. Si(1) is bonded to one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form edge-sharing SiO5 trigonal bipyramids. H(1) is bonded in a distorted single-bond geometry to one O(2) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Ca(1), one Si(1), and one H(1) atom. In the second O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Si(1) atoms. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one H(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one Si(1) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_CaSiBHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.444
_cell_length_b   5.852
_cell_length_c   8.256
_cell_angle_alpha   89.320
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   407.969
_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  0.205  0.107  0.681  1.0
  Ca  Ca1  1  0.705  0.893  0.819  1.0
  Ca  Ca2  1  0.795  0.893  0.319  1.0
  Ca  Ca3  1  0.295  0.107  0.181  1.0
  Si  Si4  1  0.545  0.439  0.852  1.0
  Si  Si5  1  0.045  0.561  0.648  1.0
  Si  Si6  1  0.455  0.561  0.148  1.0
  Si  Si7  1  0.955  0.439  0.352  1.0
  B  B8  1  0.632  0.328  0.385  1.0
  B  B9  1  0.132  0.672  0.115  1.0
  B  B10  1  0.368  0.672  0.615  1.0
  B  B11  1  0.868  0.328  0.885  1.0
  H  H12  1  0.452  0.821  0.367  1.0
  H  H13  1  0.952  0.179  0.133  1.0
  H  H14  1  0.548  0.179  0.633  1.0
  H  H15  1  0.048  0.821  0.867  1.0
  O  O16  1  0.978  0.690  0.476  1.0
  O  O17  1  0.478  0.310  0.024  1.0
  O  O18  1  0.022  0.310  0.524  1.0
  O  O19  1  0.522  0.690  0.976  1.0
  O  O20  1  0.657  0.140  0.478  1.0
  O  O21  1  0.157  0.860  0.022  1.0
  O  O22  1  0.343  0.860  0.522  1.0
  O  O23  1  0.843  0.140  0.978  1.0
  O  O24  1  0.744  0.473  0.839  1.0
  O  O25  1  0.244  0.527  0.661  1.0
  O  O26  1  0.256  0.527  0.161  1.0
  O  O27  1  0.756  0.473  0.339  1.0
  O  O28  1  0.514  0.616  0.683  1.0
  O  O29  1  0.014  0.384  0.817  1.0
  O  O30  1  0.486  0.384  0.317  1.0
  O  O31  1  0.986  0.616  0.183  1.0
  O  O32  1  0.494  0.816  0.251  1.0
  O  O33  1  0.994  0.184  0.249  1.0
  O  O34  1  0.506  0.184  0.749  1.0
  O  O35  1  0.006  0.816  0.751  1.0
[/CIF]
.