data_CaP2H2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   9.9
_cell_angle_alpha   97.24
_cell_angle_beta   97.24
_cell_angle_gamma   94.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2H2O7
_chemical_formula_sum   'Ca2 P4 H4 O14'
_cell_volume   296.62
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.08  0.0  0.86  1.0
  P  P2  1  0.62  0.07  0.85  1.0
  P  P3  1  0.96  0.07  0.01  1.0
  P  P4  1  0.04  0.93  0.88  1.0
  P  P5  1  0.7  0.93  0.72  1.0
  H  H6  1  0.51  0.69  0.39  1.0
  H  H7  1  0.07  0.69  0.48  1.0
  H  H8  1  0.15  0.31  0.34  1.0
  H  H9  1  0.58  0.31  0.25  1.0
  O  O10  1  0.41  0.18  0.2  1.0
  O  O11  1  0.16  0.18  0.67  1.0
  O  O12  1  0.24  0.82  0.53  1.0
  O  O13  1  0.49  0.82  0.06  1.0
  O  O14  1  0.42  0.61  0.16  1.0
  O  O15  1  0.15  0.61  0.7  1.0
  O  O16  1  0.23  0.39  0.57  1.0
  O  O17  1  0.5  0.39  0.03  1.0
  O  O18  1  0.24  0.89  0.02  1.0
  O  O19  1  0.33  0.89  0.84  1.0
  O  O20  1  0.41  0.11  0.71  1.0
  O  O21  1  0.32  0.11  0.89  1.0
  O  O22  1  0.29  0.81  0.43  1.0
  O  O23  1  0.37  0.19  0.3  1.0

data_CaP2H2O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   9.9
_cell_angle_alpha   97.24
_cell_angle_beta   97.24
_cell_angle_gamma   94.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2H2O7
_chemical_formula_sum   'Ca2 P4 H4 O14'
_cell_volume   296.62
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.08  0.0  0.86  1.0
  P  P2  1  0.04  0.93  0.88  1.0
  P  P3  1  0.62  0.07  0.85  1.0
  P  P4  1  0.7  0.93  0.72  1.0
  P  P5  1  0.96  0.07  0.01  1.0
  H  H6  1  0.07  0.69  0.48  1.0
  H  H7  1  0.15  0.31  0.34  1.0
  H  H8  1  0.51  0.69  0.39  1.0
  H  H9  1  0.58  0.31  0.25  1.0
  O  O10  1  0.15  0.61  0.7  1.0
  O  O11  1  0.16  0.18  0.67  1.0
  O  O12  1  0.23  0.39  0.57  1.0
  O  O13  1  0.24  0.82  0.53  1.0
  O  O14  1  0.24  0.89  0.02  1.0
  O  O15  1  0.29  0.81  0.43  1.0
  O  O16  1  0.32  0.11  0.89  1.0
  O  O17  1  0.33  0.89  0.84  1.0
  O  O18  1  0.37  0.19  0.3  1.0
  O  O19  1  0.41  0.11  0.71  1.0
  O  O20  1  0.41  0.18  0.2  1.0
  O  O21  1  0.42  0.61  0.16  1.0
  O  O22  1  0.49  0.82  0.06  1.0
  O  O23  1  0.5  0.39  0.03  1.0

Ca Ca P P P P H H H H O O O O O O O O O O O O O O
CaH2P2O7 is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaP2O5 cluster and two H2O2 clusters. In the CaP2O5 cluster, there are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one P(2) and one O(9) atom. The Ca(1)-P(2) bond length is 0.49 Å. The Ca(1)-O(9) bond length is 1.51 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one P(3), one O(10), one O(12), and one O(2) atom. The Ca(2)-P(3) bond length is 0.49 Å. The Ca(2)-O(10) bond length is 1.61 Å. The Ca(2)-O(12) bond length is 1.40 Å. The Ca(2)-O(2) bond length is 2.40 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one P(4), one O(10), one O(11), one O(12), and one O(8) atom. The P(1)-P(4) bond length is 1.60 Å. The P(1)-O(10) bond length is 1.78 Å. The P(1)-O(11) bond length is 1.75 Å. The P(1)-O(12) bond length is 1.74 Å. The P(1)-O(8) bond length is 2.49 Å. In the second P site, P(2) is bonded in a single-bond geometry to one Ca(1) atom. In the third P site, P(3) is bonded in a single-bond geometry to one Ca(2) atom. In the fourth P site, P(4) is bonded in a 2-coordinate geometry to one P(1) and one O(11) atom. The P(4)-O(11) bond length is 1.94 Å. There are ten inequivalent O sites. In the first O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(2), one O(11), and one O(7) atom. The O(2)-O(11) bond length is 1.51 Å. The O(2)-O(7) bond length is 1.65 Å. In the second O site, O(4) is bonded in a distorted water-like geometry to one O(5) and one O(9) atom. The O(4)-O(5) bond length is 1.65 Å. The O(4)-O(9) bond length is 1.51 Å. In the third O site, O(5) is bonded in a distorted L-shaped geometry to one O(4) and one O(8) atom. The O(5)-O(8) bond length is 1.82 Å. In the fourth O site, O(6) is bonded in a distorted single-bond geometry to one O(7) atom. The O(6)-O(7) bond length is 1.82 Å. In the fifth O site, O(7) is bonded in a distorted L-shaped geometry to one O(2) and one O(6) atom. In the sixth O site, O(8) is bonded in a distorted single-bond geometry to one P(1), one O(12), and one O(5) atom. The O(8)-O(12) bond length is 2.05 Å. In the seventh O site, O(9) is bonded in a distorted single-bond geometry to one Ca(1) and one O(4) atom. In the eighth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(2), one P(1), and one O(12) atom. The O(10)-O(12) bond length is 1.27 Å. In the ninth O site, O(11) is bonded in a 3-coordinate geometry to one P(1), one P(4), and one O(2) atom. In the tenth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(2), one P(1), one O(10), and one O(8) atom. In each H2O2 cluster, there are two inequivalent H sites. In the first H site, H(2) is bonded in a distorted single-bond geometry to one O(13) and one O(3) atom. The H(2)-O(13) bond length is 1.48 Å. The H(2)-O(3) bond length is 1.16 Å. In the second H site, H(1) is bonded in a single-bond geometry to one O(13) atom. The H(1)-O(13) bond length is 1.51 Å. There are two inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one H(2) and one O(13) atom. The O(3)-O(13) bond length is 1.03 Å. In the second O site, O(13) is bonded in a 3-coordinate geometry to one H(1), one H(2), and one O(3) atom.