The structure described by CuPO4 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.224
_cell_length_b   5.930
_cell_length_c   9.865
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.603
_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
  Cu  Cu0  1  0.370  0.750  0.185  1.0
  Cu  Cu1  1  0.870  0.250  0.315  1.0
  Cu  Cu2  1  0.130  0.750  0.685  1.0
  Cu  Cu3  1  0.630  0.250  0.815  1.0
  P  P4  1  0.451  0.250  0.114  1.0
  P  P5  1  0.951  0.750  0.386  1.0
  P  P6  1  0.049  0.250  0.614  1.0
  P  P7  1  0.549  0.750  0.886  1.0
  O  O8  1  0.583  0.750  0.041  1.0
  O  O9  1  0.738  0.250  0.142  1.0
  O  O10  1  0.304  0.052  0.178  1.0
  O  O11  1  0.304  0.448  0.178  1.0
  O  O12  1  0.804  0.552  0.322  1.0
  O  O13  1  0.804  0.948  0.322  1.0
  O  O14  1  0.238  0.750  0.358  1.0
  O  O15  1  0.083  0.250  0.459  1.0
  O  O16  1  0.917  0.750  0.541  1.0
  O  O17  1  0.762  0.250  0.642  1.0
  O  O18  1  0.196  0.052  0.678  1.0
  O  O19  1  0.196  0.448  0.678  1.0
  O  O20  1  0.696  0.552  0.822  1.0
  O  O21  1  0.696  0.948  0.822  1.0
  O  O22  1  0.262  0.750  0.858  1.0
  O  O23  1  0.417  0.250  0.959  1.0
[/CIF]
.
The structure described by CuPO4 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.224
_cell_length_b   5.930
_cell_length_c   9.865
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.603
_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
  Cu  Cu0  1  0.370  0.750  0.185  1.0
  Cu  Cu1  1  0.870  0.250  0.315  1.0
  Cu  Cu2  1  0.130  0.750  0.685  1.0
  Cu  Cu3  1  0.630  0.250  0.815  1.0
  P  P4  1  0.451  0.250  0.114  1.0
  P  P5  1  0.951  0.750  0.386  1.0
  P  P6  1  0.049  0.250  0.614  1.0
  P  P7  1  0.549  0.750  0.886  1.0
  O  O8  1  0.583  0.750  0.041  1.0
  O  O9  1  0.738  0.250  0.142  1.0
  O  O10  1  0.304  0.052  0.178  1.0
  O  O11  1  0.304  0.448  0.178  1.0
  O  O12  1  0.804  0.552  0.322  1.0
  O  O13  1  0.804  0.948  0.322  1.0
  O  O14  1  0.238  0.750  0.358  1.0
  O  O15  1  0.083  0.250  0.459  1.0
  O  O16  1  0.917  0.750  0.541  1.0
  O  O17  1  0.762  0.250  0.642  1.0
  O  O18  1  0.196  0.052  0.678  1.0
  O  O19  1  0.196  0.448  0.678  1.0
  O  O20  1  0.696  0.552  0.822  1.0
  O  O21  1  0.696  0.948  0.822  1.0
  O  O22  1  0.262  0.750  0.858  1.0
  O  O23  1  0.417  0.250  0.959  1.0
[/CIF]
.