The material described by CaP2H6O7 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form CaO7 pentagonal bipyramids that share corners with two equivalent P(1)HO3 tetrahedra, corners with two equivalent P(2)HO3 tetrahedra,  an edgeedge with one Ca(1)O7 pentagonal bipyramid, and  an edgeedge with one P(2)HO3 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(4), one O(2), one O(3), and one O(4) atom to form distorted PHO3 tetrahedra that share corners with two equivalent Ca(1)O7 pentagonal bipyramids. In the second P site, P(2) is bonded to one H(5), one O(1), one O(6), and one O(7) atom to form distorted PHO3 tetrahedra that share corners with two equivalent Ca(1)O7 pentagonal bipyramids and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(3) is bonded in a linear geometry to one O(4) and one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one P(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one P(2) atom. In the sixth H site, H(6) is bonded in a linear geometry to one O(2) and one O(7) 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 P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one P(1), and one H(6) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one H(3) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Ca(1), one H(1), and one H(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one P(2), and one H(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one P(2), and one H(6) atom. is represented by the CIF card [CIF]
data_CaP2H6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.837
_cell_length_b   7.129
_cell_length_c   8.162
_cell_angle_alpha   68.550
_cell_angle_beta   84.917
_cell_angle_gamma   84.224
_symmetry_Int_Tables_number   1
_cell_volume   367.842
_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  0.641  0.632  0.264  1.0
  Ca  Ca1  1  0.359  0.368  0.736  1.0
  P  P2  1  0.744  0.097  0.309  1.0
  P  P3  1  0.256  0.903  0.691  1.0
  P  P4  1  0.187  0.544  0.283  1.0
  P  P5  1  0.813  0.456  0.717  1.0
  H  H6  1  0.176  0.141  0.109  1.0
  H  H7  1  0.824  0.859  0.891  1.0
  H  H8  1  0.406  0.109  0.127  1.0
  H  H9  1  0.594  0.891  0.873  1.0
  H  H10  1  0.980  0.881  0.264  1.0
  H  H11  1  0.020  0.119  0.736  1.0
  H  H12  1  0.738  0.071  0.489  1.0
  H  H13  1  0.262  0.929  0.511  1.0
  H  H14  1  0.149  0.347  0.301  1.0
  H  H15  1  0.851  0.653  0.699  1.0
  H  H16  1  0.303  0.636  0.989  1.0
  H  H17  1  0.697  0.364  0.011  1.0
  O  O18  1  0.312  0.540  0.430  1.0
  O  O19  1  0.714  0.325  0.206  1.0
  O  O20  1  0.399  0.036  0.719  1.0
  O  O21  1  0.601  0.964  0.281  1.0
  O  O22  1  0.035  0.972  0.737  1.0
  O  O23  1  0.965  0.028  0.263  1.0
  O  O24  1  0.698  0.815  0.954  1.0
  O  O25  1  0.302  0.185  0.046  1.0
  O  O26  1  0.989  0.668  0.262  1.0
  O  O27  1  0.011  0.332  0.738  1.0
  O  O28  1  0.333  0.625  0.114  1.0
  O  O29  1  0.667  0.375  0.886  1.0
  O  O30  1  0.286  0.675  0.794  1.0
  O  O31  1  0.688  0.460  0.570  1.0
[/CIF]
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The material described by CaP2H6O7 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form CaO7 pentagonal bipyramids that share corners with two equivalent P(1)HO3 tetrahedra, corners with two equivalent P(2)HO3 tetrahedra,  an edgeedge with one Ca(1)O7 pentagonal bipyramid, and  an edgeedge with one P(2)HO3 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(4), one O(2), one O(3), and one O(4) atom to form distorted PHO3 tetrahedra that share corners with two equivalent Ca(1)O7 pentagonal bipyramids. In the second P site, P(2) is bonded to one H(5), one O(1), one O(6), and one O(7) atom to form distorted PHO3 tetrahedra that share corners with two equivalent Ca(1)O7 pentagonal bipyramids and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(3) is bonded in a linear geometry to one O(4) and one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one P(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one P(2) atom. In the sixth H site, H(6) is bonded in a linear geometry to one O(2) and one O(7) 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 P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one P(1), and one H(6) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one H(3) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Ca(1), one H(1), and one H(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one P(2), and one H(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one P(2), and one H(6) atom. is represented by the CIF card [CIF]
data_CaP2H6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.837
_cell_length_b   7.129
_cell_length_c   8.162
_cell_angle_alpha   68.550
_cell_angle_beta   84.917
_cell_angle_gamma   84.224
_symmetry_Int_Tables_number   1
_cell_volume   367.842
_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  0.641  0.632  0.264  1.0
  Ca  Ca1  1  0.359  0.368  0.736  1.0
  P  P2  1  0.744  0.097  0.309  1.0
  P  P3  1  0.256  0.903  0.691  1.0
  P  P4  1  0.187  0.544  0.283  1.0
  P  P5  1  0.813  0.456  0.717  1.0
  H  H6  1  0.176  0.141  0.109  1.0
  H  H7  1  0.824  0.859  0.891  1.0
  H  H8  1  0.406  0.109  0.127  1.0
  H  H9  1  0.594  0.891  0.873  1.0
  H  H10  1  0.980  0.881  0.264  1.0
  H  H11  1  0.020  0.119  0.736  1.0
  H  H12  1  0.738  0.071  0.489  1.0
  H  H13  1  0.262  0.929  0.511  1.0
  H  H14  1  0.149  0.347  0.301  1.0
  H  H15  1  0.851  0.653  0.699  1.0
  H  H16  1  0.303  0.636  0.989  1.0
  H  H17  1  0.697  0.364  0.011  1.0
  O  O18  1  0.312  0.540  0.430  1.0
  O  O19  1  0.714  0.325  0.206  1.0
  O  O20  1  0.399  0.036  0.719  1.0
  O  O21  1  0.601  0.964  0.281  1.0
  O  O22  1  0.035  0.972  0.737  1.0
  O  O23  1  0.965  0.028  0.263  1.0
  O  O24  1  0.698  0.815  0.954  1.0
  O  O25  1  0.302  0.185  0.046  1.0
  O  O26  1  0.989  0.668  0.262  1.0
  O  O27  1  0.011  0.332  0.738  1.0
  O  O28  1  0.333  0.625  0.114  1.0
  O  O29  1  0.667  0.375  0.886  1.0
  O  O30  1  0.286  0.675  0.794  1.0
  O  O31  1  0.688  0.460  0.570  1.0
[/CIF]
.