The structure described by CaBHO3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form distorted edge-sharing CaO6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. H(1) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one B(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(1), one B(1), and one H(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaBHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.598
_cell_length_b   7.646
_cell_length_c   9.586
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.662
_symmetry_Int_Tables_number   1
_cell_volume   262.861
_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  0.709  0.791  0.993  1.0
  Ca  Ca1  1  0.791  0.709  0.493  1.0
  Ca  Ca2  1  0.291  0.209  0.007  1.0
  Ca  Ca3  1  0.209  0.291  0.507  1.0
  B  B4  1  0.781  0.078  0.736  1.0
  B  B5  1  0.719  0.422  0.236  1.0
  B  B6  1  0.219  0.922  0.264  1.0
  B  B7  1  0.281  0.578  0.764  1.0
  H  H8  1  0.049  0.856  0.736  1.0
  H  H9  1  0.451  0.644  0.236  1.0
  H  H10  1  0.951  0.144  0.264  1.0
  H  H11  1  0.549  0.356  0.764  1.0
  O  O12  1  0.761  0.075  0.880  1.0
  O  O13  1  0.739  0.425  0.380  1.0
  O  O14  1  0.239  0.925  0.120  1.0
  O  O15  1  0.261  0.575  0.620  1.0
  O  O16  1  0.686  0.214  0.655  1.0
  O  O17  1  0.814  0.286  0.155  1.0
  O  O18  1  0.314  0.786  0.345  1.0
  O  O19  1  0.186  0.714  0.845  1.0
  O  O20  1  0.929  0.935  0.666  1.0
  O  O21  1  0.571  0.565  0.166  1.0
  O  O22  1  0.071  0.065  0.334  1.0
  O  O23  1  0.429  0.435  0.834  1.0
[/CIF]
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The structure described by CaBHO3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form distorted edge-sharing CaO6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. H(1) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one B(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(1), one B(1), and one H(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaBHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.598
_cell_length_b   7.646
_cell_length_c   9.586
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.662
_symmetry_Int_Tables_number   1
_cell_volume   262.861
_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  0.709  0.791  0.993  1.0
  Ca  Ca1  1  0.791  0.709  0.493  1.0
  Ca  Ca2  1  0.291  0.209  0.007  1.0
  Ca  Ca3  1  0.209  0.291  0.507  1.0
  B  B4  1  0.781  0.078  0.736  1.0
  B  B5  1  0.719  0.422  0.236  1.0
  B  B6  1  0.219  0.922  0.264  1.0
  B  B7  1  0.281  0.578  0.764  1.0
  H  H8  1  0.049  0.856  0.736  1.0
  H  H9  1  0.451  0.644  0.236  1.0
  H  H10  1  0.951  0.144  0.264  1.0
  H  H11  1  0.549  0.356  0.764  1.0
  O  O12  1  0.761  0.075  0.880  1.0
  O  O13  1  0.739  0.425  0.380  1.0
  O  O14  1  0.239  0.925  0.120  1.0
  O  O15  1  0.261  0.575  0.620  1.0
  O  O16  1  0.686  0.214  0.655  1.0
  O  O17  1  0.814  0.286  0.155  1.0
  O  O18  1  0.314  0.786  0.345  1.0
  O  O19  1  0.186  0.714  0.845  1.0
  O  O20  1  0.929  0.935  0.666  1.0
  O  O21  1  0.571  0.565  0.166  1.0
  O  O22  1  0.071  0.065  0.334  1.0
  O  O23  1  0.429  0.435  0.834  1.0
[/CIF]
.