The material described by CaB2H2O7 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(7), two equivalent O(1), and two equivalent O(5) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. In the second B site, B(2) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one B(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1) and one B(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one B(1) and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one B(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one B(1) and one H(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ca(1) and one O(7) atom. is represented by the CIF file [CIF]
data_CaB2H2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.037
_cell_length_b   7.528
_cell_length_c   8.238
_cell_angle_alpha   65.245
_cell_angle_beta   54.649
_cell_angle_gamma   62.200
_symmetry_Int_Tables_number   1
_cell_volume   264.300
_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  0.336  0.030  0.795  1.0
  Ca  Ca1  1  0.664  0.970  0.205  1.0
  B  B2  1  0.451  0.586  0.318  1.0
  B  B3  1  0.549  0.414  0.682  1.0
  B  B4  1  0.097  0.975  0.300  1.0
  B  B5  1  0.903  0.025  0.700  1.0
  H  H6  1  0.099  0.515  0.538  1.0
  H  H7  1  0.901  0.485  0.462  1.0
  H  H8  1  0.815  0.353  0.261  1.0
  H  H9  1  0.185  0.647  0.739  1.0
  O  O10  1  0.048  0.044  0.134  1.0
  O  O11  1  0.952  0.956  0.866  1.0
  O  O12  1  0.357  0.795  0.285  1.0
  O  O13  1  0.643  0.205  0.715  1.0
  O  O14  1  0.158  0.140  0.321  1.0
  O  O15  1  0.842  0.860  0.679  1.0
  O  O16  1  0.282  0.456  0.429  1.0
  O  O17  1  0.718  0.544  0.571  1.0
  O  O18  1  0.174  0.063  0.517  1.0
  O  O19  1  0.826  0.937  0.483  1.0
  O  O20  1  0.741  0.503  0.232  1.0
  O  O21  1  0.259  0.497  0.768  1.0
  O  O22  1  0.573  0.410  0.993  1.0
  O  O23  1  0.427  0.590  0.007  1.0
[/CIF]
.
The material described by CaB2H2O7 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(7), two equivalent O(1), and two equivalent O(5) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. In the second B site, B(2) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one B(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1) and one B(2) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one B(1) and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one B(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one B(1) and one H(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ca(1) and one O(7) atom. is represented by the CIF file [CIF]
data_CaB2H2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.037
_cell_length_b   7.528
_cell_length_c   8.238
_cell_angle_alpha   65.245
_cell_angle_beta   54.649
_cell_angle_gamma   62.200
_symmetry_Int_Tables_number   1
_cell_volume   264.300
_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  0.336  0.030  0.795  1.0
  Ca  Ca1  1  0.664  0.970  0.205  1.0
  B  B2  1  0.451  0.586  0.318  1.0
  B  B3  1  0.549  0.414  0.682  1.0
  B  B4  1  0.097  0.975  0.300  1.0
  B  B5  1  0.903  0.025  0.700  1.0
  H  H6  1  0.099  0.515  0.538  1.0
  H  H7  1  0.901  0.485  0.462  1.0
  H  H8  1  0.815  0.353  0.261  1.0
  H  H9  1  0.185  0.647  0.739  1.0
  O  O10  1  0.048  0.044  0.134  1.0
  O  O11  1  0.952  0.956  0.866  1.0
  O  O12  1  0.357  0.795  0.285  1.0
  O  O13  1  0.643  0.205  0.715  1.0
  O  O14  1  0.158  0.140  0.321  1.0
  O  O15  1  0.842  0.860  0.679  1.0
  O  O16  1  0.282  0.456  0.429  1.0
  O  O17  1  0.718  0.544  0.571  1.0
  O  O18  1  0.174  0.063  0.517  1.0
  O  O19  1  0.826  0.937  0.483  1.0
  O  O20  1  0.741  0.503  0.232  1.0
  O  O21  1  0.259  0.497  0.768  1.0
  O  O22  1  0.573  0.410  0.993  1.0
  O  O23  1  0.427  0.590  0.007  1.0
[/CIF]
.