The compound described by CaC2O4H2O crystallizes in the monoclinic C2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(5) atoms. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to two equivalent O(4) atoms. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one C(3), and one H(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one C(1) atom. is represented by the CIF card [CIF]
data_CaH2C2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.331
_cell_length_b   6.331
_cell_length_c   6.499
_cell_angle_alpha   76.013
_cell_angle_beta   76.013
_cell_angle_gamma   71.640
_symmetry_Int_Tables_number   1
_cell_volume   235.983
_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  0.183  0.184  0.004  1.0
  Ca  Ca1  1  0.816  0.817  0.996  1.0
  H  H2  1  0.393  0.454  0.617  1.0
  H  H3  1  0.546  0.607  0.383  1.0
  H  H4  1  0.697  0.713  0.481  1.0
  H  H5  1  0.287  0.303  0.519  1.0
  C  C6  1  0.606  0.394  0.000  1.0
  C  C7  1  0.394  0.606  0.000  1.0
  C  C8  1  0.926  0.943  0.463  1.0
  C  C9  1  0.057  0.074  0.537  1.0
  O  O10  1  0.681  0.657  0.355  1.0
  O  O11  1  0.343  0.319  0.645  1.0
  O  O12  1  0.807  0.836  0.611  1.0
  O  O13  1  0.164  0.193  0.389  1.0
  O  O14  1  0.952  0.952  0.261  1.0
  O  O15  1  0.048  0.048  0.739  1.0
  O  O16  1  0.427  0.792  0.007  1.0
  O  O17  1  0.208  0.573  0.993  1.0
  O  O18  1  0.571  0.206  0.002  1.0
  O  O19  1  0.794  0.429  0.998  1.0
[/CIF]
.
The compound described by CaC2O4H2O crystallizes in the monoclinic C2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(5) atoms. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to two equivalent O(4) atoms. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one C(3), and one H(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one C(1) atom. is represented by the CIF card [CIF]
data_CaH2C2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.331
_cell_length_b   6.331
_cell_length_c   6.499
_cell_angle_alpha   76.013
_cell_angle_beta   76.013
_cell_angle_gamma   71.640
_symmetry_Int_Tables_number   1
_cell_volume   235.983
_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  0.183  0.184  0.004  1.0
  Ca  Ca1  1  0.816  0.817  0.996  1.0
  H  H2  1  0.393  0.454  0.617  1.0
  H  H3  1  0.546  0.607  0.383  1.0
  H  H4  1  0.697  0.713  0.481  1.0
  H  H5  1  0.287  0.303  0.519  1.0
  C  C6  1  0.606  0.394  0.000  1.0
  C  C7  1  0.394  0.606  0.000  1.0
  C  C8  1  0.926  0.943  0.463  1.0
  C  C9  1  0.057  0.074  0.537  1.0
  O  O10  1  0.681  0.657  0.355  1.0
  O  O11  1  0.343  0.319  0.645  1.0
  O  O12  1  0.807  0.836  0.611  1.0
  O  O13  1  0.164  0.193  0.389  1.0
  O  O14  1  0.952  0.952  0.261  1.0
  O  O15  1  0.048  0.048  0.739  1.0
  O  O16  1  0.427  0.792  0.007  1.0
  O  O17  1  0.208  0.573  0.993  1.0
  O  O18  1  0.571  0.206  0.002  1.0
  O  O19  1  0.794  0.429  0.998  1.0
[/CIF]
.