The material structure described by CaHPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(12), one O(15), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(16), one O(3), one O(6), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one H(1), one O(10), one O(11), one O(13), one O(16), one O(2), one O(3), one O(7), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(14), one O(15), one O(4), one O(8), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(11), one O(5), one O(7), and one O(9) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(10), one O(12), one O(6), and one O(8) atom. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(13), one O(15), one O(2), and one O(4) atom. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(1), one O(14), one O(16), and one O(3) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a bent 150 degrees geometry to one Ca(3), one O(16), and one O(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(13) and one O(6) atom. In the third H site, H(3) is bonded in a linear geometry to one O(14) and one O(5) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(3) and one O(4) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one P(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one P(3), and one H(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(2), one Ca(3), one P(4), and one H(4) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Ca(1), one Ca(4), one P(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one P(1), and one H(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one P(2), and one H(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(3), one Ca(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ca(4), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(3), one P(3), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(4), one P(4), and one H(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one Ca(3), one P(4), and one H(1) atom. is represented by the CIF card [CIF]
data_CaPHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.618
_cell_length_b   6.890
_cell_length_c   6.980
_cell_angle_alpha   75.840
_cell_angle_beta   83.574
_cell_angle_gamma   88.429
_symmetry_Int_Tables_number   1
_cell_volume   306.644
_cell_formula_units_Z   4
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  0.560  0.700  0.272  1.0
  Ca  Ca1  1  0.439  0.290  0.731  1.0
  Ca  Ca2  1  0.162  0.837  0.669  1.0
  Ca  Ca3  1  0.831  0.186  0.336  1.0
  P  P4  1  0.621  0.789  0.716  1.0
  P  P5  1  0.376  0.206  0.277  1.0
  P  P6  1  0.049  0.694  0.207  1.0
  P  P7  1  0.943  0.289  0.789  1.0
  H  H8  1  0.119  0.531  0.540  1.0
  H  H9  1  0.262  0.466  0.046  1.0
  H  H10  1  0.745  0.540  0.949  1.0
  H  H11  1  0.002  0.991  0.024  1.0
  O  O12  1  0.789  0.275  0.650  1.0
  O  O13  1  0.196  0.691  0.363  1.0
  O  O14  1  0.082  0.105  0.831  1.0
  O  O15  1  0.941  0.906  0.161  1.0
  O  O16  1  0.668  0.674  0.934  1.0
  O  O17  1  0.334  0.328  0.060  1.0
  O  O18  1  0.505  0.646  0.630  1.0
  O  O19  1  0.486  0.347  0.371  1.0
  O  O20  1  0.820  0.858  0.592  1.0
  O  O21  1  0.175  0.136  0.397  1.0
  O  O22  1  0.478  0.958  0.743  1.0
  O  O23  1  0.519  0.038  0.249  1.0
  O  O24  1  0.169  0.670  0.015  1.0
  O  O25  1  0.845  0.335  0.980  1.0
  O  O26  1  0.881  0.543  0.287  1.0
  O  O27  1  0.102  0.466  0.690  1.0
[/CIF]
.
The material structure described by CaHPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(12), one O(15), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(16), one O(3), one O(6), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one H(1), one O(10), one O(11), one O(13), one O(16), one O(2), one O(3), one O(7), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(14), one O(15), one O(4), one O(8), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(11), one O(5), one O(7), and one O(9) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(10), one O(12), one O(6), and one O(8) atom. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(13), one O(15), one O(2), and one O(4) atom. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(1), one O(14), one O(16), and one O(3) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a bent 150 degrees geometry to one Ca(3), one O(16), and one O(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(13) and one O(6) atom. In the third H site, H(3) is bonded in a linear geometry to one O(14) and one O(5) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(3) and one O(4) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one P(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one P(3), and one H(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(2), one Ca(3), one P(4), and one H(4) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Ca(1), one Ca(4), one P(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one P(1), and one H(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one P(2), and one H(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(3), one Ca(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ca(4), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(3), one P(3), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(4), one P(4), and one H(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one Ca(3), one P(4), and one H(1) atom. is represented by the CIF card [CIF]
data_CaPHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.618
_cell_length_b   6.890
_cell_length_c   6.980
_cell_angle_alpha   75.840
_cell_angle_beta   83.574
_cell_angle_gamma   88.429
_symmetry_Int_Tables_number   1
_cell_volume   306.644
_cell_formula_units_Z   4
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  0.560  0.700  0.272  1.0
  Ca  Ca1  1  0.439  0.290  0.731  1.0
  Ca  Ca2  1  0.162  0.837  0.669  1.0
  Ca  Ca3  1  0.831  0.186  0.336  1.0
  P  P4  1  0.621  0.789  0.716  1.0
  P  P5  1  0.376  0.206  0.277  1.0
  P  P6  1  0.049  0.694  0.207  1.0
  P  P7  1  0.943  0.289  0.789  1.0
  H  H8  1  0.119  0.531  0.540  1.0
  H  H9  1  0.262  0.466  0.046  1.0
  H  H10  1  0.745  0.540  0.949  1.0
  H  H11  1  0.002  0.991  0.024  1.0
  O  O12  1  0.789  0.275  0.650  1.0
  O  O13  1  0.196  0.691  0.363  1.0
  O  O14  1  0.082  0.105  0.831  1.0
  O  O15  1  0.941  0.906  0.161  1.0
  O  O16  1  0.668  0.674  0.934  1.0
  O  O17  1  0.334  0.328  0.060  1.0
  O  O18  1  0.505  0.646  0.630  1.0
  O  O19  1  0.486  0.347  0.371  1.0
  O  O20  1  0.820  0.858  0.592  1.0
  O  O21  1  0.175  0.136  0.397  1.0
  O  O22  1  0.478  0.958  0.743  1.0
  O  O23  1  0.519  0.038  0.249  1.0
  O  O24  1  0.169  0.670  0.015  1.0
  O  O25  1  0.845  0.335  0.980  1.0
  O  O26  1  0.881  0.543  0.287  1.0
  O  O27  1  0.102  0.466  0.690  1.0
[/CIF]
.