data_Cu2SeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03
_cell_length_b   9.03
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SeO4
_chemical_formula_sum   'Cu16 Se8 O32'
_cell_volume   736.68
_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  0.93  0.37  0.33  1.0
  Cu  Cu1  1  0.89  0.19  0.1  1.0
  Cu  Cu2  1  0.14  0.71  0.41  1.0
  Cu  Cu3  1  0.19  0.1  0.89  1.0
  Cu  Cu4  1  0.62  0.66  0.84  1.0
  Cu  Cu5  1  0.71  0.41  0.14  1.0
  Cu  Cu6  1  0.66  0.84  0.62  1.0
  Cu  Cu7  1  0.84  0.62  0.66  1.0
  Cu  Cu8  1  0.96  0.96  0.96  1.0
  Cu  Cu9  1  0.37  0.33  0.93  1.0
  Cu  Cu10  1  0.33  0.93  0.37  1.0
  Cu  Cu11  1  0.45  0.58  0.07  1.0
  Cu  Cu12  1  0.1  0.89  0.19  1.0
  Cu  Cu13  1  0.07  0.45  0.58  1.0
  Cu  Cu14  1  0.41  0.14  0.71  1.0
  Cu  Cu15  1  0.58  0.07  0.45  1.0
  Se  Se16  1  0.61  0.12  0.42  1.0
  Se  Se17  1  0.88  0.67  0.37  1.0
  Se  Se18  1  0.12  0.42  0.61  1.0
  Se  Se19  1  0.91  0.91  0.91  1.0
  Se  Se20  1  0.15  0.15  0.15  1.0
  Se  Se21  1  0.37  0.88  0.67  1.0
  Se  Se22  1  0.42  0.61  0.12  1.0
  Se  Se23  1  0.67  0.37  0.88  1.0
  O  O24  1  0.59  0.44  0.95  1.0
  O  O25  1  0.21  0.25  0.59  1.0
  O  O26  1  0.27  0.44  0.7  1.0
  O  O27  1  0.17  0.35  0.69  1.0
  O  O28  1  0.95  0.59  0.44  1.0
  O  O29  1  0.44  0.7  0.27  1.0
  O  O30  1  0.36  0.23  0.41  1.0
  O  O31  1  0.28  0.62  0.88  1.0
  O  O32  1  0.25  0.59  0.21  1.0
  O  O33  1  0.44  0.95  0.59  1.0
  O  O34  1  0.34  0.79  0.08  1.0
  O  O35  1  0.23  0.41  0.36  1.0
  O  O36  1  0.15  0.8  0.93  1.0
  O  O37  1  0.82  0.76  0.96  1.0
  O  O38  1  0.79  0.08  0.34  1.0
  O  O39  1  0.96  0.82  0.76  1.0
  O  O40  1  0.76  0.96  0.82  1.0
  O  O41  1  0.88  0.28  0.62  1.0
  O  O42  1  0.7  0.27  0.44  1.0
  O  O43  1  0.08  0.08  0.08  1.0
  O  O44  1  0.62  0.88  0.28  1.0
  O  O45  1  0.67  0.75  0.11  1.0
  O  O46  1  0.8  0.93  0.15  1.0
  O  O47  1  0.59  0.21  0.25  1.0
  O  O48  1  0.08  0.34  0.79  1.0
  O  O49  1  0.69  0.17  0.35  1.0
  O  O50  1  0.75  0.11  0.67  1.0
  O  O51  1  0.93  0.15  0.8  1.0
  O  O52  1  0.35  0.69  0.17  1.0
  O  O53  1  0.86  0.86  0.86  1.0
  O  O54  1  0.11  0.67  0.75  1.0
  O  O55  1  0.41  0.36  0.23  1.0

data_Cu2SeO4
_symmetry_space_group_name_H-M   R3
_cell_length_a   12.77
_cell_length_b   12.77
_cell_length_c   15.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Cu2SeO4
_chemical_formula_sum   'Cu48 Se24 O96'
_cell_volume   2210.05
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.03  0.45  0.03  1.0
  Cu  Cu1  9  0.04  0.87  0.06  1.0
  Cu  Cu2  9  0.05  0.55  0.88  1.0
  Cu  Cu3  9  0.05  0.67  0.09  1.0
  Cu  Cu4  9  0.14  0.05  0.71  1.0
  Cu  Cu5  3  0.0  0.0  0.96  1.0
  Se  Se6  9  0.03  0.76  0.64  1.0
  Se  Se7  9  0.04  0.26  0.38  1.0
  Se  Se8  3  0.0  0.0  0.15  1.0
  Se  Se9  3  0.0  0.0  0.91  1.0
  O  O10  9  0.01  0.28  0.07  1.0
  O  O11  9  0.02  0.38  0.26  1.0
  O  O12  9  0.03  0.92  0.33  1.0
  O  O13  9  0.1  0.38  0.07  1.0
  O  O14  9  0.11  0.73  0.33  1.0
  O  O15  9  0.11  0.08  0.85  1.0
  O  O16  9  0.13  0.44  0.14  1.0
  O  O17  9  0.16  0.4  0.51  1.0
  O  O18  9  0.17  0.47  0.63  1.0
  O  O19  9  0.2  0.43  0.02  1.0
  O  O20  3  0.0  0.0  0.08  1.0
  O  O21  3  0.0  0.0  0.86  1.0

Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Se Se Se Se Se Se Se Se O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Cu2OSeO3 crystallizes in the trigonal R3 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted water-like geometry to one O(1) and one O(3) atom. The Cu(1)-O(1) bond length is 2.24 Å. The Cu(1)-O(3) bond length is 2.54 Å. In the second Cu site, Cu(2) is bonded in a 1-coordinate geometry to one O(10), one O(7), and one O(8) atom. The Cu(2)-O(10) bond length is 1.99 Å. The Cu(2)-O(7) bond length is 2.54 Å. The Cu(2)-O(8) bond length is 2.56 Å. In the third Cu site, Cu(3) is bonded in a distorted water-like geometry to one O(1) and one O(2) atom. The Cu(3)-O(1) bond length is 1.99 Å. The Cu(3)-O(2) bond length is 2.30 Å. In the fourth Cu site, Cu(4) is bonded in a 2-coordinate geometry to one O(1), one O(11), and one O(9) atom. The Cu(4)-O(1) bond length is 2.24 Å. The Cu(4)-O(11) bond length is 2.56 Å. The Cu(4)-O(9) bond length is 2.30 Å. In the fifth Cu site, Cu(5) is bonded in a 2-coordinate geometry to one Se(3), one O(10), and three equivalent O(8) atoms. The Cu(5)-Se(3) bond length is 0.87 Å. The Cu(5)-O(10) bond length is 1.78 Å. All Cu(5)-O(8) bond lengths are 2.30 Å. In the sixth Cu site, Cu(6) is bonded in a single-bond geometry to one Se(1), one O(1), one O(11), one O(5), and one O(6) atom. The Cu(6)-Se(1) bond length is 0.59 Å. The Cu(6)-O(1) bond length is 2.12 Å. The Cu(6)-O(11) bond length is 2.52 Å. The Cu(6)-O(5) bond length is 2.52 Å. The Cu(6)-O(6) bond length is 2.30 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted bent 150 degrees geometry to one Cu(6), one O(2), one O(3), one O(4), and one O(5) atom. The Se(1)-O(2) bond length is 1.80 Å. The Se(1)-O(3) bond length is 1.55 Å. The Se(1)-O(4) bond length is 1.08 Å. The Se(1)-O(5) bond length is 2.43 Å. In the second Se site, Se(2) is bonded in a single-bond geometry to one O(1) atom. The Se(2)-O(1) bond length is 1.13 Å. In the third Se site, Se(3) is bonded in a distorted linear geometry to one Cu(5), one O(12), and three equivalent O(9) atoms. The Se(3)-O(12) bond length is 0.73 Å. All Se(3)-O(9) bond lengths are 1.60 Å. In the fourth Se site, Se(4) is bonded in a single-bond geometry to one O(10) atom. The Se(4)-O(10) bond length is 1.13 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(3), one Cu(4), one Cu(6), and one Se(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(3), one Se(1), and one O(4) atom. The O(2)-O(4) bond length is 1.30 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Se(1), and one O(4) atom. The O(3)-O(4) bond length is 1.24 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Se(1), one O(2), one O(3), and one O(7) atom. The O(4)-O(7) bond length is 1.24 Å. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cu(6) and one Se(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Cu(6) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Cu(2) and one O(4) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Cu(2) and one Cu(5) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Cu(4), one Se(3), one O(11), and one O(12) atom. The O(9)-O(11) bond length is 1.91 Å. The O(9)-O(12) bond length is 1.30 Å. In the tenth O site, O(10) is bonded in a distorted trigonal bipyramidal geometry to one Cu(5), three equivalent Cu(2), and one Se(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Cu(4), one Cu(6), and one O(9) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Se(3) and three equivalent O(9) atoms.