The structure described by CuPHO4 crystallizes in the trigonal R-3 space group. Cu(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent P(1)O4 tetrahedra and edges with two equivalent Cu(1)O5 trigonal bipyramids. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with five equivalent Cu(1)O5 trigonal bipyramids. H(1) is bonded in a single-bond geometry to one O(2) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. is represented by the CIF card [CIF]
data_CuPHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.489
_cell_length_b   9.489
_cell_length_c   9.489
_cell_angle_alpha   114.756
_cell_angle_beta   114.756
_cell_angle_gamma   114.756
_symmetry_Int_Tables_number   1
_cell_volume   488.566
_cell_formula_units_Z   6
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
  Cu  Cu0  1  0.088  0.814  0.574  1.0
  Cu  Cu1  1  0.814  0.574  0.088  1.0
  Cu  Cu2  1  0.574  0.088  0.814  1.0
  Cu  Cu3  1  0.912  0.186  0.426  1.0
  Cu  Cu4  1  0.186  0.426  0.912  1.0
  Cu  Cu5  1  0.426  0.912  0.186  1.0
  P  P6  1  0.684  0.317  0.250  1.0
  P  P7  1  0.317  0.250  0.684  1.0
  P  P8  1  0.250  0.684  0.317  1.0
  P  P9  1  0.316  0.683  0.750  1.0
  P  P10  1  0.683  0.750  0.316  1.0
  P  P11  1  0.750  0.316  0.683  1.0
  H  H12  1  0.436  0.322  0.128  1.0
  H  H13  1  0.322  0.128  0.436  1.0
  H  H14  1  0.128  0.436  0.322  1.0
  H  H15  1  0.564  0.678  0.872  1.0
  H  H16  1  0.678  0.872  0.564  1.0
  H  H17  1  0.872  0.564  0.678  1.0
  O  O18  1  0.871  0.553  0.490  1.0
  O  O19  1  0.553  0.490  0.871  1.0
  O  O20  1  0.490  0.871  0.553  1.0
  O  O21  1  0.129  0.447  0.510  1.0
  O  O22  1  0.447  0.510  0.129  1.0
  O  O23  1  0.510  0.129  0.447  1.0
  O  O24  1  0.452  0.230  0.142  1.0
  O  O25  1  0.230  0.142  0.452  1.0
  O  O26  1  0.142  0.452  0.230  1.0
  O  O27  1  0.548  0.770  0.858  1.0
  O  O28  1  0.770  0.858  0.548  1.0
  O  O29  1  0.858  0.548  0.770  1.0
  O  O30  1  0.663  0.149  0.254  1.0
  O  O31  1  0.149  0.254  0.663  1.0
  O  O32  1  0.254  0.663  0.149  1.0
  O  O33  1  0.337  0.851  0.746  1.0
  O  O34  1  0.851  0.746  0.337  1.0
  O  O35  1  0.746  0.337  0.851  1.0
  O  O36  1  0.731  0.320  0.117  1.0
  O  O37  1  0.320  0.117  0.731  1.0
  O  O38  1  0.117  0.731  0.320  1.0
  O  O39  1  0.269  0.680  0.883  1.0
  O  O40  1  0.680  0.883  0.269  1.0
  O  O41  1  0.883  0.269  0.680  1.0
[/CIF]
.
The structure described by CuPHO4 crystallizes in the trigonal R-3 space group. Cu(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent P(1)O4 tetrahedra and edges with two equivalent Cu(1)O5 trigonal bipyramids. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with five equivalent Cu(1)O5 trigonal bipyramids. H(1) is bonded in a single-bond geometry to one O(2) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. is represented by the CIF card [CIF]
data_CuPHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.489
_cell_length_b   9.489
_cell_length_c   9.489
_cell_angle_alpha   114.756
_cell_angle_beta   114.756
_cell_angle_gamma   114.756
_symmetry_Int_Tables_number   1
_cell_volume   488.566
_cell_formula_units_Z   6
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
  Cu  Cu0  1  0.088  0.814  0.574  1.0
  Cu  Cu1  1  0.814  0.574  0.088  1.0
  Cu  Cu2  1  0.574  0.088  0.814  1.0
  Cu  Cu3  1  0.912  0.186  0.426  1.0
  Cu  Cu4  1  0.186  0.426  0.912  1.0
  Cu  Cu5  1  0.426  0.912  0.186  1.0
  P  P6  1  0.684  0.317  0.250  1.0
  P  P7  1  0.317  0.250  0.684  1.0
  P  P8  1  0.250  0.684  0.317  1.0
  P  P9  1  0.316  0.683  0.750  1.0
  P  P10  1  0.683  0.750  0.316  1.0
  P  P11  1  0.750  0.316  0.683  1.0
  H  H12  1  0.436  0.322  0.128  1.0
  H  H13  1  0.322  0.128  0.436  1.0
  H  H14  1  0.128  0.436  0.322  1.0
  H  H15  1  0.564  0.678  0.872  1.0
  H  H16  1  0.678  0.872  0.564  1.0
  H  H17  1  0.872  0.564  0.678  1.0
  O  O18  1  0.871  0.553  0.490  1.0
  O  O19  1  0.553  0.490  0.871  1.0
  O  O20  1  0.490  0.871  0.553  1.0
  O  O21  1  0.129  0.447  0.510  1.0
  O  O22  1  0.447  0.510  0.129  1.0
  O  O23  1  0.510  0.129  0.447  1.0
  O  O24  1  0.452  0.230  0.142  1.0
  O  O25  1  0.230  0.142  0.452  1.0
  O  O26  1  0.142  0.452  0.230  1.0
  O  O27  1  0.548  0.770  0.858  1.0
  O  O28  1  0.770  0.858  0.548  1.0
  O  O29  1  0.858  0.548  0.770  1.0
  O  O30  1  0.663  0.149  0.254  1.0
  O  O31  1  0.149  0.254  0.663  1.0
  O  O32  1  0.254  0.663  0.149  1.0
  O  O33  1  0.337  0.851  0.746  1.0
  O  O34  1  0.851  0.746  0.337  1.0
  O  O35  1  0.746  0.337  0.851  1.0
  O  O36  1  0.731  0.320  0.117  1.0
  O  O37  1  0.320  0.117  0.731  1.0
  O  O38  1  0.117  0.731  0.320  1.0
  O  O39  1  0.269  0.680  0.883  1.0
  O  O40  1  0.680  0.883  0.269  1.0
  O  O41  1  0.883  0.269  0.680  1.0
[/CIF]
.