The compound 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(4), one O(5), two equivalent O(1), and two equivalent O(2) 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 in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Si(1), and one H(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one B(1) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one B(1) and one Si(1) atom. In the fifth O site, O(4) is bonded in a distorted water-like geometry to one Ca(1), one B(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_CaSiBHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   7.831
_cell_length_c   10.710
_cell_angle_alpha   90.000
_cell_angle_beta   63.536
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.583
_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  0.040  0.908  0.654  1.0
  Ca  Ca1  1  0.960  0.408  0.846  1.0
  Ca  Ca2  1  0.960  0.092  0.346  1.0
  Ca  Ca3  1  0.040  0.592  0.154  1.0
  Si  Si4  1  0.446  0.381  0.823  1.0
  Si  Si5  1  0.554  0.881  0.677  1.0
  Si  Si6  1  0.554  0.619  0.177  1.0
  Si  Si7  1  0.446  0.119  0.323  1.0
  B  B8  1  0.656  0.424  0.335  1.0
  B  B9  1  0.344  0.924  0.165  1.0
  B  B10  1  0.344  0.576  0.665  1.0
  B  B11  1  0.656  0.076  0.835  1.0
  H  H12  1  0.276  0.456  0.312  1.0
  H  H13  1  0.724  0.956  0.188  1.0
  H  H14  1  0.724  0.544  0.688  1.0
  H  H15  1  0.276  0.044  0.812  1.0
  O  O16  1  0.244  0.032  0.451  1.0
  O  O17  1  0.756  0.532  0.049  1.0
  O  O18  1  0.756  0.968  0.549  1.0
  O  O19  1  0.244  0.468  0.951  1.0
  O  O20  1  0.848  0.372  0.328  1.0
  O  O21  1  0.152  0.872  0.172  1.0
  O  O22  1  0.152  0.628  0.672  1.0
  O  O23  1  0.848  0.128  0.828  1.0
  O  O24  1  0.473  0.179  0.856  1.0
  O  O25  1  0.527  0.679  0.644  1.0
  O  O26  1  0.527  0.821  0.144  1.0
  O  O27  1  0.473  0.321  0.356  1.0
  O  O28  1  0.374  0.400  0.692  1.0
  O  O29  1  0.626  0.900  0.808  1.0
  O  O30  1  0.626  0.600  0.308  1.0
  O  O31  1  0.374  0.100  0.192  1.0
  O  O32  1  0.298  0.541  0.239  1.0
  O  O33  1  0.702  0.041  0.261  1.0
  O  O34  1  0.702  0.459  0.761  1.0
  O  O35  1  0.298  0.959  0.739  1.0
[/CIF]
.
The compound 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(4), one O(5), two equivalent O(1), and two equivalent O(2) 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 in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Si(1), and one H(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one B(1) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one B(1) and one Si(1) atom. In the fifth O site, O(4) is bonded in a distorted water-like geometry to one Ca(1), one B(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_CaSiBHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   7.831
_cell_length_c   10.710
_cell_angle_alpha   90.000
_cell_angle_beta   63.536
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.583
_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  0.040  0.908  0.654  1.0
  Ca  Ca1  1  0.960  0.408  0.846  1.0
  Ca  Ca2  1  0.960  0.092  0.346  1.0
  Ca  Ca3  1  0.040  0.592  0.154  1.0
  Si  Si4  1  0.446  0.381  0.823  1.0
  Si  Si5  1  0.554  0.881  0.677  1.0
  Si  Si6  1  0.554  0.619  0.177  1.0
  Si  Si7  1  0.446  0.119  0.323  1.0
  B  B8  1  0.656  0.424  0.335  1.0
  B  B9  1  0.344  0.924  0.165  1.0
  B  B10  1  0.344  0.576  0.665  1.0
  B  B11  1  0.656  0.076  0.835  1.0
  H  H12  1  0.276  0.456  0.312  1.0
  H  H13  1  0.724  0.956  0.188  1.0
  H  H14  1  0.724  0.544  0.688  1.0
  H  H15  1  0.276  0.044  0.812  1.0
  O  O16  1  0.244  0.032  0.451  1.0
  O  O17  1  0.756  0.532  0.049  1.0
  O  O18  1  0.756  0.968  0.549  1.0
  O  O19  1  0.244  0.468  0.951  1.0
  O  O20  1  0.848  0.372  0.328  1.0
  O  O21  1  0.152  0.872  0.172  1.0
  O  O22  1  0.152  0.628  0.672  1.0
  O  O23  1  0.848  0.128  0.828  1.0
  O  O24  1  0.473  0.179  0.856  1.0
  O  O25  1  0.527  0.679  0.644  1.0
  O  O26  1  0.527  0.821  0.144  1.0
  O  O27  1  0.473  0.321  0.356  1.0
  O  O28  1  0.374  0.400  0.692  1.0
  O  O29  1  0.626  0.900  0.808  1.0
  O  O30  1  0.626  0.600  0.308  1.0
  O  O31  1  0.374  0.100  0.192  1.0
  O  O32  1  0.298  0.541  0.239  1.0
  O  O33  1  0.702  0.041  0.261  1.0
  O  O34  1  0.702  0.459  0.761  1.0
  O  O35  1  0.298  0.959  0.739  1.0
[/CIF]
.