The crystal structure described by Cu3SO8 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), and four equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and edges with two equivalent Cu(2)O6 octahedra. S(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with six equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted water-like geometry to one Cu(1) and two equivalent Cu(2) atoms. In the second O site, O(5) is bonded in a water-like geometry to two equivalent Cu(2) atoms. In the third O site, O(6) is bonded in a trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cu(2) and one S(1) atom. In the fifth O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(2), and one S(1) atom. In the sixth O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3SO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.909
_cell_length_b   7.995
_cell_length_c   12.665
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   598.290
_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  0.250  0.501  0.502  1.0
  Cu  Cu1  1  0.250  0.001  0.998  1.0
  Cu  Cu2  1  0.750  0.499  0.498  1.0
  Cu  Cu3  1  0.750  0.999  0.002  1.0
  Cu  Cu4  1  0.003  0.786  0.620  1.0
  Cu  Cu5  1  0.497  0.286  0.880  1.0
  Cu  Cu6  1  0.503  0.214  0.380  1.0
  Cu  Cu7  1  0.997  0.714  0.120  1.0
  Cu  Cu8  1  0.997  0.214  0.380  1.0
  Cu  Cu9  1  0.503  0.714  0.120  1.0
  Cu  Cu10  1  0.497  0.786  0.620  1.0
  Cu  Cu11  1  0.003  0.286  0.880  1.0
  S  S12  1  0.250  0.620  0.860  1.0
  S  S13  1  0.250  0.120  0.640  1.0
  S  S14  1  0.750  0.380  0.140  1.0
  S  S15  1  0.750  0.880  0.360  1.0
  O  O16  1  0.250  0.748  0.777  1.0
  O  O17  1  0.250  0.248  0.723  1.0
  O  O18  1  0.750  0.252  0.223  1.0
  O  O19  1  0.750  0.752  0.277  1.0
  O  O20  1  0.250  0.698  0.967  1.0
  O  O21  1  0.250  0.198  0.533  1.0
  O  O22  1  0.750  0.302  0.033  1.0
  O  O23  1  0.750  0.802  0.467  1.0
  O  O24  1  0.037  0.516  0.846  1.0
  O  O25  1  0.463  0.016  0.654  1.0
  O  O26  1  0.537  0.484  0.154  1.0
  O  O27  1  0.963  0.984  0.346  1.0
  O  O28  1  0.963  0.484  0.154  1.0
  O  O29  1  0.537  0.984  0.346  1.0
  O  O30  1  0.463  0.516  0.846  1.0
  O  O31  1  0.037  0.016  0.654  1.0
  O  O32  1  0.250  0.786  0.536  1.0
  O  O33  1  0.250  0.286  0.964  1.0
  O  O34  1  0.750  0.214  0.464  1.0
  O  O35  1  0.750  0.714  0.036  1.0
  O  O36  1  0.250  0.226  0.301  1.0
  O  O37  1  0.250  0.726  0.199  1.0
  O  O38  1  0.750  0.774  0.699  1.0
  O  O39  1  0.750  0.274  0.801  1.0
  O  O40  1  0.508  0.555  0.589  1.0
  O  O41  1  0.992  0.055  0.911  1.0
  O  O42  1  0.008  0.445  0.411  1.0
  O  O43  1  0.492  0.945  0.089  1.0
  O  O44  1  0.492  0.445  0.411  1.0
  O  O45  1  0.008  0.945  0.089  1.0
  O  O46  1  0.992  0.555  0.589  1.0
  O  O47  1  0.508  0.055  0.911  1.0
[/CIF]
.
The crystal structure described by Cu3SO8 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), and four equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and edges with two equivalent Cu(2)O6 octahedra. S(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with six equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted water-like geometry to one Cu(1) and two equivalent Cu(2) atoms. In the second O site, O(5) is bonded in a water-like geometry to two equivalent Cu(2) atoms. In the third O site, O(6) is bonded in a trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cu(2) and one S(1) atom. In the fifth O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(2), and one S(1) atom. In the sixth O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3SO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.909
_cell_length_b   7.995
_cell_length_c   12.665
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   598.290
_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  0.250  0.501  0.502  1.0
  Cu  Cu1  1  0.250  0.001  0.998  1.0
  Cu  Cu2  1  0.750  0.499  0.498  1.0
  Cu  Cu3  1  0.750  0.999  0.002  1.0
  Cu  Cu4  1  0.003  0.786  0.620  1.0
  Cu  Cu5  1  0.497  0.286  0.880  1.0
  Cu  Cu6  1  0.503  0.214  0.380  1.0
  Cu  Cu7  1  0.997  0.714  0.120  1.0
  Cu  Cu8  1  0.997  0.214  0.380  1.0
  Cu  Cu9  1  0.503  0.714  0.120  1.0
  Cu  Cu10  1  0.497  0.786  0.620  1.0
  Cu  Cu11  1  0.003  0.286  0.880  1.0
  S  S12  1  0.250  0.620  0.860  1.0
  S  S13  1  0.250  0.120  0.640  1.0
  S  S14  1  0.750  0.380  0.140  1.0
  S  S15  1  0.750  0.880  0.360  1.0
  O  O16  1  0.250  0.748  0.777  1.0
  O  O17  1  0.250  0.248  0.723  1.0
  O  O18  1  0.750  0.252  0.223  1.0
  O  O19  1  0.750  0.752  0.277  1.0
  O  O20  1  0.250  0.698  0.967  1.0
  O  O21  1  0.250  0.198  0.533  1.0
  O  O22  1  0.750  0.302  0.033  1.0
  O  O23  1  0.750  0.802  0.467  1.0
  O  O24  1  0.037  0.516  0.846  1.0
  O  O25  1  0.463  0.016  0.654  1.0
  O  O26  1  0.537  0.484  0.154  1.0
  O  O27  1  0.963  0.984  0.346  1.0
  O  O28  1  0.963  0.484  0.154  1.0
  O  O29  1  0.537  0.984  0.346  1.0
  O  O30  1  0.463  0.516  0.846  1.0
  O  O31  1  0.037  0.016  0.654  1.0
  O  O32  1  0.250  0.786  0.536  1.0
  O  O33  1  0.250  0.286  0.964  1.0
  O  O34  1  0.750  0.214  0.464  1.0
  O  O35  1  0.750  0.714  0.036  1.0
  O  O36  1  0.250  0.226  0.301  1.0
  O  O37  1  0.250  0.726  0.199  1.0
  O  O38  1  0.750  0.774  0.699  1.0
  O  O39  1  0.750  0.274  0.801  1.0
  O  O40  1  0.508  0.555  0.589  1.0
  O  O41  1  0.992  0.055  0.911  1.0
  O  O42  1  0.008  0.445  0.411  1.0
  O  O43  1  0.492  0.945  0.089  1.0
  O  O44  1  0.492  0.445  0.411  1.0
  O  O45  1  0.008  0.945  0.089  1.0
  O  O46  1  0.992  0.555  0.589  1.0
  O  O47  1  0.508  0.055  0.911  1.0
[/CIF]
.