The structure described by CaBHO3 crystallizes in the monoclinic P2_1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(2), and three equivalent O(3) atoms. 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 single-bond geometry to one O(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1), one B(1), and one H(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaBHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.582
_cell_length_b   5.458
_cell_length_c   6.876
_cell_angle_alpha   90.000
_cell_angle_beta   92.313
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.314
_cell_formula_units_Z   2
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  0.748  0.739  0.642  1.0
  Ca  Ca1  1  0.252  0.239  0.358  1.0
  B  B2  1  0.226  0.244  0.772  1.0
  B  B3  1  0.774  0.744  0.228  1.0
  H  H4  1  0.042  0.421  0.998  1.0
  H  H5  1  0.958  0.921  0.002  1.0
  O  O6  1  0.129  0.253  0.972  1.0
  O  O7  1  0.871  0.753  0.028  1.0
  O  O8  1  0.261  0.021  0.686  1.0
  O  O9  1  0.739  0.521  0.314  1.0
  O  O10  1  0.745  0.959  0.330  1.0
  O  O11  1  0.255  0.459  0.670  1.0
[/CIF]
.
The structure described by CaBHO3 crystallizes in the monoclinic P2_1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(2), and three equivalent O(3) atoms. 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 single-bond geometry to one O(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1), one B(1), and one H(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaBHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.582
_cell_length_b   5.458
_cell_length_c   6.876
_cell_angle_alpha   90.000
_cell_angle_beta   92.313
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.314
_cell_formula_units_Z   2
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  0.748  0.739  0.642  1.0
  Ca  Ca1  1  0.252  0.239  0.358  1.0
  B  B2  1  0.226  0.244  0.772  1.0
  B  B3  1  0.774  0.744  0.228  1.0
  H  H4  1  0.042  0.421  0.998  1.0
  H  H5  1  0.958  0.921  0.002  1.0
  O  O6  1  0.129  0.253  0.972  1.0
  O  O7  1  0.871  0.753  0.028  1.0
  O  O8  1  0.261  0.021  0.686  1.0
  O  O9  1  0.739  0.521  0.314  1.0
  O  O10  1  0.745  0.959  0.330  1.0
  O  O11  1  0.255  0.459  0.670  1.0
[/CIF]
.