The material structure described by Cu3P4(SI)3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one P(2), one I(1), and two equivalent I(2) atoms to form corner-sharing CuPI3 tetrahedra. In the second Cu site, Cu(2) is bonded to one P(3), one I(1), and two equivalent I(2) atoms to form corner-sharing CuPI3 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to two equivalent P(2) and one S(2) atom. In the second P site, P(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1), one P(1), one P(2), and one S(1) atom. In the third P site, P(3) is bonded in a tetrahedral geometry to one Cu(2), one S(2), and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one P(2) and one P(3) atom. In the second S site, S(2) is bonded in a water-like geometry to one P(1) and one P(3) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second I site, I(2) is bonded in a trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Cu3P4(SI)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.140
_cell_length_b   10.138
_cell_length_c   19.472
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1409.503
_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  0.458  0.517  0.683  1.0
  Cu  Cu1  1  0.542  0.483  0.317  1.0
  Cu  Cu2  1  0.461  0.250  0.868  1.0
  Cu  Cu3  1  0.542  0.017  0.317  1.0
  Cu  Cu4  1  0.042  0.517  0.183  1.0
  Cu  Cu5  1  0.458  0.983  0.683  1.0
  Cu  Cu6  1  0.539  0.750  0.132  1.0
  Cu  Cu7  1  0.961  0.750  0.632  1.0
  Cu  Cu8  1  0.958  0.483  0.817  1.0
  Cu  Cu9  1  0.042  0.983  0.183  1.0
  Cu  Cu10  1  0.039  0.250  0.368  1.0
  Cu  Cu11  1  0.958  0.017  0.817  1.0
  P  P12  1  0.420  0.250  0.145  1.0
  P  P13  1  0.162  0.363  0.113  1.0
  P  P14  1  0.662  0.863  0.387  1.0
  P  P15  1  0.162  0.137  0.113  1.0
  P  P16  1  0.080  0.250  0.645  1.0
  P  P17  1  0.338  0.137  0.613  1.0
  P  P18  1  0.374  0.250  0.978  1.0
  P  P19  1  0.126  0.250  0.478  1.0
  P  P20  1  0.920  0.750  0.355  1.0
  P  P21  1  0.874  0.750  0.522  1.0
  P  P22  1  0.580  0.750  0.855  1.0
  P  P23  1  0.838  0.863  0.887  1.0
  P  P24  1  0.838  0.637  0.887  1.0
  P  P25  1  0.662  0.637  0.387  1.0
  P  P26  1  0.338  0.363  0.613  1.0
  P  P27  1  0.626  0.750  0.022  1.0
  S  S28  1  0.706  0.911  0.490  1.0
  S  S29  1  0.794  0.911  0.990  1.0
  S  S30  1  0.294  0.089  0.510  1.0
  S  S31  1  0.918  0.250  0.556  1.0
  S  S32  1  0.706  0.589  0.490  1.0
  S  S33  1  0.206  0.089  0.010  1.0
  S  S34  1  0.206  0.411  0.010  1.0
  S  S35  1  0.582  0.250  0.056  1.0
  S  S36  1  0.794  0.589  0.990  1.0
  S  S37  1  0.294  0.411  0.510  1.0
  S  S38  1  0.418  0.750  0.944  1.0
  S  S39  1  0.082  0.750  0.444  1.0
  I  I40  1  0.828  0.250  0.859  1.0
  I  I41  1  0.672  0.250  0.359  1.0
  I  I42  1  0.824  0.962  0.693  1.0
  I  I43  1  0.172  0.750  0.141  1.0
  I  I44  1  0.176  0.038  0.307  1.0
  I  I45  1  0.324  0.038  0.807  1.0
  I  I46  1  0.176  0.462  0.307  1.0
  I  I47  1  0.328  0.750  0.641  1.0
  I  I48  1  0.824  0.538  0.693  1.0
  I  I49  1  0.676  0.962  0.193  1.0
  I  I50  1  0.676  0.538  0.193  1.0
  I  I51  1  0.324  0.462  0.807  1.0
[/CIF]
.
The material structure described by Cu3P4(SI)3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one P(2), one I(1), and two equivalent I(2) atoms to form corner-sharing CuPI3 tetrahedra. In the second Cu site, Cu(2) is bonded to one P(3), one I(1), and two equivalent I(2) atoms to form corner-sharing CuPI3 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to two equivalent P(2) and one S(2) atom. In the second P site, P(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1), one P(1), one P(2), and one S(1) atom. In the third P site, P(3) is bonded in a tetrahedral geometry to one Cu(2), one S(2), and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one P(2) and one P(3) atom. In the second S site, S(2) is bonded in a water-like geometry to one P(1) and one P(3) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second I site, I(2) is bonded in a trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Cu3P4(SI)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.140
_cell_length_b   10.138
_cell_length_c   19.472
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1409.503
_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  0.458  0.517  0.683  1.0
  Cu  Cu1  1  0.542  0.483  0.317  1.0
  Cu  Cu2  1  0.461  0.250  0.868  1.0
  Cu  Cu3  1  0.542  0.017  0.317  1.0
  Cu  Cu4  1  0.042  0.517  0.183  1.0
  Cu  Cu5  1  0.458  0.983  0.683  1.0
  Cu  Cu6  1  0.539  0.750  0.132  1.0
  Cu  Cu7  1  0.961  0.750  0.632  1.0
  Cu  Cu8  1  0.958  0.483  0.817  1.0
  Cu  Cu9  1  0.042  0.983  0.183  1.0
  Cu  Cu10  1  0.039  0.250  0.368  1.0
  Cu  Cu11  1  0.958  0.017  0.817  1.0
  P  P12  1  0.420  0.250  0.145  1.0
  P  P13  1  0.162  0.363  0.113  1.0
  P  P14  1  0.662  0.863  0.387  1.0
  P  P15  1  0.162  0.137  0.113  1.0
  P  P16  1  0.080  0.250  0.645  1.0
  P  P17  1  0.338  0.137  0.613  1.0
  P  P18  1  0.374  0.250  0.978  1.0
  P  P19  1  0.126  0.250  0.478  1.0
  P  P20  1  0.920  0.750  0.355  1.0
  P  P21  1  0.874  0.750  0.522  1.0
  P  P22  1  0.580  0.750  0.855  1.0
  P  P23  1  0.838  0.863  0.887  1.0
  P  P24  1  0.838  0.637  0.887  1.0
  P  P25  1  0.662  0.637  0.387  1.0
  P  P26  1  0.338  0.363  0.613  1.0
  P  P27  1  0.626  0.750  0.022  1.0
  S  S28  1  0.706  0.911  0.490  1.0
  S  S29  1  0.794  0.911  0.990  1.0
  S  S30  1  0.294  0.089  0.510  1.0
  S  S31  1  0.918  0.250  0.556  1.0
  S  S32  1  0.706  0.589  0.490  1.0
  S  S33  1  0.206  0.089  0.010  1.0
  S  S34  1  0.206  0.411  0.010  1.0
  S  S35  1  0.582  0.250  0.056  1.0
  S  S36  1  0.794  0.589  0.990  1.0
  S  S37  1  0.294  0.411  0.510  1.0
  S  S38  1  0.418  0.750  0.944  1.0
  S  S39  1  0.082  0.750  0.444  1.0
  I  I40  1  0.828  0.250  0.859  1.0
  I  I41  1  0.672  0.250  0.359  1.0
  I  I42  1  0.824  0.962  0.693  1.0
  I  I43  1  0.172  0.750  0.141  1.0
  I  I44  1  0.176  0.038  0.307  1.0
  I  I45  1  0.324  0.038  0.807  1.0
  I  I46  1  0.176  0.462  0.307  1.0
  I  I47  1  0.328  0.750  0.641  1.0
  I  I48  1  0.824  0.538  0.693  1.0
  I  I49  1  0.676  0.962  0.193  1.0
  I  I50  1  0.676  0.538  0.193  1.0
  I  I51  1  0.324  0.462  0.807  1.0
[/CIF]
.