The material described by CsCaN9H2O crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 13-coordinate geometry to one N(3), one N(4), one N(5), two equivalent N(1), two equivalent N(7), two equivalent N(8), two equivalent N(9), one H(2), and one O(1) atom. Ca(1) is bonded to one N(1), one N(3), one N(6), one N(7), two equivalent N(4), and one O(1) atom to form edge-sharing CaN6O pentagonal bipyramids. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Ca(1), and one N(2) atom. In the second N site, N(2) is bonded in a linear geometry to one N(1) and one N(3) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cs(1), one Ca(1), and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cs(1), two equivalent Ca(1), and one N(5) atom. In the fifth N site, N(5) is bonded in a distorted linear geometry to one Cs(1), one N(4), and one N(6) atom. In the sixth N site, N(6) is bonded in a distorted linear geometry to one Ca(1) and one N(5) atom. In the seventh N site, N(7) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Ca(1), and one N(8) atom. In the eighth N site, N(8) is bonded in a distorted linear geometry to two equivalent Cs(1), one N(7), and one N(9) atom. In the ninth N site, N(9) is bonded in a 1-coordinate geometry to two equivalent Cs(1) and one N(8) 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 single-bond geometry to one Cs(1) and one O(1) atom. O(1) is bonded in a distorted water-like geometry to one Cs(1), one Ca(1), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_CsCaH2N9O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.935
_cell_length_b   7.637
_cell_length_c   8.988
_cell_angle_alpha   71.853
_cell_angle_beta   83.317
_cell_angle_gamma   81.364
_symmetry_Int_Tables_number   1
_cell_volume   445.995
_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
  Cs  Cs0  1  0.752  0.816  0.906  1.0
  Cs  Cs1  1  0.248  0.184  0.094  1.0
  Ca  Ca2  1  0.309  0.187  0.601  1.0
  Ca  Ca3  1  0.691  0.813  0.399  1.0
  H  H4  1  0.971  0.447  0.704  1.0
  H  H5  1  0.029  0.553  0.296  1.0
  H  H6  1  0.156  0.495  0.760  1.0
  H  H7  1  0.844  0.505  0.240  1.0
  N  N8  1  0.526  0.300  0.755  1.0
  N  N9  1  0.474  0.700  0.245  1.0
  N  N10  1  0.606  0.435  0.706  1.0
  N  N11  1  0.394  0.565  0.294  1.0
  N  N12  1  0.689  0.569  0.658  1.0
  N  N13  1  0.311  0.431  0.342  1.0
  N  N14  1  0.668  0.079  0.521  1.0
  N  N15  1  0.332  0.921  0.479  1.0
  N  N16  1  0.817  0.131  0.536  1.0
  N  N17  1  0.183  0.869  0.464  1.0
  N  N18  1  0.963  0.181  0.552  1.0
  N  N19  1  0.037  0.819  0.448  1.0
  N  N20  1  0.278  0.936  0.847  1.0
  N  N21  1  0.722  0.064  0.153  1.0
  N  N22  1  0.251  0.778  0.873  1.0
  N  N23  1  0.749  0.222  0.127  1.0
  N  N24  1  0.222  0.622  0.901  1.0
  N  N25  1  0.778  0.378  0.099  1.0
  O  O26  1  0.109  0.402  0.723  1.0
  O  O27  1  0.891  0.598  0.277  1.0
[/CIF]
.
The material described by CsCaN9H2O crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 13-coordinate geometry to one N(3), one N(4), one N(5), two equivalent N(1), two equivalent N(7), two equivalent N(8), two equivalent N(9), one H(2), and one O(1) atom. Ca(1) is bonded to one N(1), one N(3), one N(6), one N(7), two equivalent N(4), and one O(1) atom to form edge-sharing CaN6O pentagonal bipyramids. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Ca(1), and one N(2) atom. In the second N site, N(2) is bonded in a linear geometry to one N(1) and one N(3) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cs(1), one Ca(1), and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cs(1), two equivalent Ca(1), and one N(5) atom. In the fifth N site, N(5) is bonded in a distorted linear geometry to one Cs(1), one N(4), and one N(6) atom. In the sixth N site, N(6) is bonded in a distorted linear geometry to one Ca(1) and one N(5) atom. In the seventh N site, N(7) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Ca(1), and one N(8) atom. In the eighth N site, N(8) is bonded in a distorted linear geometry to two equivalent Cs(1), one N(7), and one N(9) atom. In the ninth N site, N(9) is bonded in a 1-coordinate geometry to two equivalent Cs(1) and one N(8) 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 single-bond geometry to one Cs(1) and one O(1) atom. O(1) is bonded in a distorted water-like geometry to one Cs(1), one Ca(1), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_CsCaH2N9O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.935
_cell_length_b   7.637
_cell_length_c   8.988
_cell_angle_alpha   71.853
_cell_angle_beta   83.317
_cell_angle_gamma   81.364
_symmetry_Int_Tables_number   1
_cell_volume   445.995
_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
  Cs  Cs0  1  0.752  0.816  0.906  1.0
  Cs  Cs1  1  0.248  0.184  0.094  1.0
  Ca  Ca2  1  0.309  0.187  0.601  1.0
  Ca  Ca3  1  0.691  0.813  0.399  1.0
  H  H4  1  0.971  0.447  0.704  1.0
  H  H5  1  0.029  0.553  0.296  1.0
  H  H6  1  0.156  0.495  0.760  1.0
  H  H7  1  0.844  0.505  0.240  1.0
  N  N8  1  0.526  0.300  0.755  1.0
  N  N9  1  0.474  0.700  0.245  1.0
  N  N10  1  0.606  0.435  0.706  1.0
  N  N11  1  0.394  0.565  0.294  1.0
  N  N12  1  0.689  0.569  0.658  1.0
  N  N13  1  0.311  0.431  0.342  1.0
  N  N14  1  0.668  0.079  0.521  1.0
  N  N15  1  0.332  0.921  0.479  1.0
  N  N16  1  0.817  0.131  0.536  1.0
  N  N17  1  0.183  0.869  0.464  1.0
  N  N18  1  0.963  0.181  0.552  1.0
  N  N19  1  0.037  0.819  0.448  1.0
  N  N20  1  0.278  0.936  0.847  1.0
  N  N21  1  0.722  0.064  0.153  1.0
  N  N22  1  0.251  0.778  0.873  1.0
  N  N23  1  0.749  0.222  0.127  1.0
  N  N24  1  0.222  0.622  0.901  1.0
  N  N25  1  0.778  0.378  0.099  1.0
  O  O26  1  0.109  0.402  0.723  1.0
  O  O27  1  0.891  0.598  0.277  1.0
[/CIF]
.