The structure described by CuPO4 crystallizes in the trigonal R3 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form CuO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra and corners with two equivalent Cu(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra and corners with two equivalent Cu(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cu(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cu(2) and one P(1) atom. is represented by the CIF card [CIF]
data_CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.755
_cell_length_b   8.755
_cell_length_c   8.755
_cell_angle_alpha   108.623
_cell_angle_beta   108.623
_cell_angle_gamma   108.622
_symmetry_Int_Tables_number   1
_cell_volume   532.256
_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  0.473  0.242  0.056  1.0
  Cu  Cu1  1  0.242  0.056  0.473  1.0
  Cu  Cu2  1  0.056  0.473  0.242  1.0
  Cu  Cu3  1  0.768  0.964  0.547  1.0
  Cu  Cu4  1  0.547  0.768  0.964  1.0
  Cu  Cu5  1  0.964  0.547  0.768  1.0
  P  P6  1  0.716  0.120  0.906  1.0
  P  P7  1  0.208  0.430  0.610  1.0
  P  P8  1  0.430  0.610  0.208  1.0
  P  P9  1  0.610  0.208  0.430  1.0
  P  P10  1  0.120  0.906  0.716  1.0
  P  P11  1  0.906  0.716  0.120  1.0
  O  O12  1  0.297  0.619  0.287  1.0
  O  O13  1  0.700  0.081  0.408  1.0
  O  O14  1  0.408  0.700  0.081  1.0
  O  O15  1  0.411  0.092  0.382  1.0
  O  O16  1  0.660  0.005  0.705  1.0
  O  O17  1  0.002  0.918  0.268  1.0
  O  O18  1  0.619  0.287  0.297  1.0
  O  O19  1  0.367  0.627  0.712  1.0
  O  O20  1  0.005  0.705  0.660  1.0
  O  O21  1  0.627  0.712  0.367  1.0
  O  O22  1  0.216  0.914  0.595  1.0
  O  O23  1  0.918  0.268  0.002  1.0
  O  O24  1  0.001  0.002  0.693  1.0
  O  O25  1  0.914  0.595  0.216  1.0
  O  O26  1  0.705  0.660  0.005  1.0
  O  O27  1  0.002  0.693  0.001  1.0
  O  O28  1  0.092  0.382  0.411  1.0
  O  O29  1  0.595  0.216  0.914  1.0
  O  O30  1  0.287  0.297  0.619  1.0
  O  O31  1  0.081  0.408  0.700  1.0
  O  O32  1  0.268  0.002  0.918  1.0
  O  O33  1  0.693  0.001  0.002  1.0
  O  O34  1  0.382  0.411  0.092  1.0
  O  O35  1  0.712  0.367  0.627  1.0
[/CIF]
.
The structure described by CuPO4 crystallizes in the trigonal R3 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form CuO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra and corners with two equivalent Cu(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra and corners with two equivalent Cu(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cu(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cu(2) and one P(1) atom. is represented by the CIF card [CIF]
data_CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.755
_cell_length_b   8.755
_cell_length_c   8.755
_cell_angle_alpha   108.623
_cell_angle_beta   108.623
_cell_angle_gamma   108.622
_symmetry_Int_Tables_number   1
_cell_volume   532.256
_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  0.473  0.242  0.056  1.0
  Cu  Cu1  1  0.242  0.056  0.473  1.0
  Cu  Cu2  1  0.056  0.473  0.242  1.0
  Cu  Cu3  1  0.768  0.964  0.547  1.0
  Cu  Cu4  1  0.547  0.768  0.964  1.0
  Cu  Cu5  1  0.964  0.547  0.768  1.0
  P  P6  1  0.716  0.120  0.906  1.0
  P  P7  1  0.208  0.430  0.610  1.0
  P  P8  1  0.430  0.610  0.208  1.0
  P  P9  1  0.610  0.208  0.430  1.0
  P  P10  1  0.120  0.906  0.716  1.0
  P  P11  1  0.906  0.716  0.120  1.0
  O  O12  1  0.297  0.619  0.287  1.0
  O  O13  1  0.700  0.081  0.408  1.0
  O  O14  1  0.408  0.700  0.081  1.0
  O  O15  1  0.411  0.092  0.382  1.0
  O  O16  1  0.660  0.005  0.705  1.0
  O  O17  1  0.002  0.918  0.268  1.0
  O  O18  1  0.619  0.287  0.297  1.0
  O  O19  1  0.367  0.627  0.712  1.0
  O  O20  1  0.005  0.705  0.660  1.0
  O  O21  1  0.627  0.712  0.367  1.0
  O  O22  1  0.216  0.914  0.595  1.0
  O  O23  1  0.918  0.268  0.002  1.0
  O  O24  1  0.001  0.002  0.693  1.0
  O  O25  1  0.914  0.595  0.216  1.0
  O  O26  1  0.705  0.660  0.005  1.0
  O  O27  1  0.002  0.693  0.001  1.0
  O  O28  1  0.092  0.382  0.411  1.0
  O  O29  1  0.595  0.216  0.914  1.0
  O  O30  1  0.287  0.297  0.619  1.0
  O  O31  1  0.081  0.408  0.700  1.0
  O  O32  1  0.268  0.002  0.918  1.0
  O  O33  1  0.693  0.001  0.002  1.0
  O  O34  1  0.382  0.411  0.092  1.0
  O  O35  1  0.712  0.367  0.627  1.0
[/CIF]
.