The material described by CuPO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(6) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(1) and one P(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one P(1) atom. is represented by the CIF file [CIF]
data_CuPO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.734
_cell_length_b   10.857
_cell_length_c   12.181
_cell_angle_alpha   59.570
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.815
_cell_formula_units_Z   8
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  0.171  0.543  0.165  1.0
  Cu  Cu1  1  0.530  0.142  0.010  1.0
  Cu  Cu2  1  0.671  0.457  0.335  1.0
  Cu  Cu3  1  0.030  0.858  0.490  1.0
  Cu  Cu4  1  0.970  0.142  0.510  1.0
  Cu  Cu5  1  0.329  0.543  0.665  1.0
  Cu  Cu6  1  0.470  0.858  0.990  1.0
  Cu  Cu7  1  0.829  0.457  0.835  1.0
  P  P8  1  0.814  0.793  0.202  1.0
  P  P9  1  0.813  0.295  0.139  1.0
  P  P10  1  0.314  0.207  0.298  1.0
  P  P11  1  0.313  0.705  0.361  1.0
  P  P12  1  0.687  0.295  0.639  1.0
  P  P13  1  0.686  0.793  0.702  1.0
  P  P14  1  0.187  0.705  0.861  1.0
  P  P15  1  0.186  0.207  0.798  1.0
  O  O16  1  0.820  0.655  0.201  1.0
  O  O17  1  0.811  0.434  0.135  1.0
  O  O18  1  0.726  0.290  0.021  1.0
  O  O19  1  0.311  0.566  0.365  1.0
  O  O20  1  0.118  0.218  0.183  1.0
  O  O21  1  0.616  0.175  0.256  1.0
  O  O22  1  0.726  0.926  0.079  1.0
  O  O23  1  0.320  0.345  0.299  1.0
  O  O24  1  0.226  0.074  0.421  1.0
  O  O25  1  0.116  0.825  0.244  1.0
  O  O26  1  0.618  0.782  0.317  1.0
  O  O27  1  0.774  0.290  0.521  1.0
  O  O28  1  0.226  0.710  0.479  1.0
  O  O29  1  0.382  0.218  0.683  1.0
  O  O30  1  0.884  0.175  0.756  1.0
  O  O31  1  0.774  0.926  0.579  1.0
  O  O32  1  0.680  0.655  0.701  1.0
  O  O33  1  0.274  0.074  0.921  1.0
  O  O34  1  0.384  0.825  0.744  1.0
  O  O35  1  0.882  0.782  0.817  1.0
  O  O36  1  0.689  0.434  0.635  1.0
  O  O37  1  0.274  0.710  0.979  1.0
  O  O38  1  0.189  0.566  0.865  1.0
  O  O39  1  0.180  0.345  0.799  1.0
[/CIF]
.
The material described by CuPO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(6) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(1) and one P(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one P(1) atom. is represented by the CIF file [CIF]
data_CuPO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.734
_cell_length_b   10.857
_cell_length_c   12.181
_cell_angle_alpha   59.570
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.815
_cell_formula_units_Z   8
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  0.171  0.543  0.165  1.0
  Cu  Cu1  1  0.530  0.142  0.010  1.0
  Cu  Cu2  1  0.671  0.457  0.335  1.0
  Cu  Cu3  1  0.030  0.858  0.490  1.0
  Cu  Cu4  1  0.970  0.142  0.510  1.0
  Cu  Cu5  1  0.329  0.543  0.665  1.0
  Cu  Cu6  1  0.470  0.858  0.990  1.0
  Cu  Cu7  1  0.829  0.457  0.835  1.0
  P  P8  1  0.814  0.793  0.202  1.0
  P  P9  1  0.813  0.295  0.139  1.0
  P  P10  1  0.314  0.207  0.298  1.0
  P  P11  1  0.313  0.705  0.361  1.0
  P  P12  1  0.687  0.295  0.639  1.0
  P  P13  1  0.686  0.793  0.702  1.0
  P  P14  1  0.187  0.705  0.861  1.0
  P  P15  1  0.186  0.207  0.798  1.0
  O  O16  1  0.820  0.655  0.201  1.0
  O  O17  1  0.811  0.434  0.135  1.0
  O  O18  1  0.726  0.290  0.021  1.0
  O  O19  1  0.311  0.566  0.365  1.0
  O  O20  1  0.118  0.218  0.183  1.0
  O  O21  1  0.616  0.175  0.256  1.0
  O  O22  1  0.726  0.926  0.079  1.0
  O  O23  1  0.320  0.345  0.299  1.0
  O  O24  1  0.226  0.074  0.421  1.0
  O  O25  1  0.116  0.825  0.244  1.0
  O  O26  1  0.618  0.782  0.317  1.0
  O  O27  1  0.774  0.290  0.521  1.0
  O  O28  1  0.226  0.710  0.479  1.0
  O  O29  1  0.382  0.218  0.683  1.0
  O  O30  1  0.884  0.175  0.756  1.0
  O  O31  1  0.774  0.926  0.579  1.0
  O  O32  1  0.680  0.655  0.701  1.0
  O  O33  1  0.274  0.074  0.921  1.0
  O  O34  1  0.384  0.825  0.744  1.0
  O  O35  1  0.882  0.782  0.817  1.0
  O  O36  1  0.689  0.434  0.635  1.0
  O  O37  1  0.274  0.710  0.979  1.0
  O  O38  1  0.189  0.566  0.865  1.0
  O  O39  1  0.180  0.345  0.799  1.0
[/CIF]
.