data_CuSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   7.88
_cell_length_c   10.03
_cell_angle_alpha   68.41
_cell_angle_beta   86.29
_cell_angle_gamma   86.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSeO3
_chemical_formula_sum   'Cu6 Se6 O18'
_cell_volume   337.76
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.32  0.83  0.66  1.0
  Cu  Cu2  1  0.22  0.07  0.35  1.0
  Cu  Cu3  1  0.49  0.45  0.96  1.0
  Cu  Cu4  1  0.57  0.28  0.08  1.0
  Cu  Cu5  1  0.15  0.24  0.24  1.0
  Se  Se24  1  0.02  0.81  0.99  1.0
  Se  Se25  1  0.69  0.72  0.33  1.0
  Se  Se26  1  0.06  0.56  0.78  1.0
  Se  Se27  1  0.66  0.96  0.53  1.0
  Se  Se28  1  0.06  0.72  0.91  1.0
  Se  Se29  1  0.66  0.81  0.4  1.0
  O  O6  1  0.12  0.42  0.68  1.0
  O  O7  1  0.59  0.1  0.63  1.0
  O  O8  1  0.87  0.61  0.55  1.0
  O  O9  1  0.84  0.91  0.77  1.0
  O  O10  1  0.89  0.88  0.84  1.0
  O  O11  1  0.82  0.64  0.48  1.0
  O  O12  1  0.35  0.95  0.33  1.0
  O  O13  1  0.37  0.57  0.98  1.0
  O  O14  1  0.57  0.47  0.13  1.0
  O  O15  1  0.14  0.06  0.18  1.0
  O  O16  1  0.74  0.83  0.77  1.0
  O  O17  1  0.97  0.69  0.54  1.0
  O  O18  1  0.69  0.21  0.47  1.0
  O  O19  1  0.03  0.32  0.85  1.0
  O  O20  1  0.09  0.25  0.02  1.0
  O  O21  1  0.62  0.27  0.29  1.0
  O  O22  1  0.13  0.49  0.14  1.0
  O  O23  1  0.58  0.03  0.17  1.0

data_CuSeO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   7.88
_cell_length_c   10.03
_cell_angle_alpha   68.41
_cell_angle_beta   86.29
_cell_angle_gamma   86.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSeO3
_chemical_formula_sum   'Cu6 Se6 O18'
_cell_volume   337.76
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.15  0.24  0.24  1.0
  Cu  Cu2  1  0.22  0.07  0.35  1.0
  Cu  Cu3  1  0.32  0.83  0.66  1.0
  Cu  Cu4  1  0.49  0.45  0.96  1.0
  Cu  Cu5  1  0.57  0.28  0.08  1.0
  Se  Se6  1  0.02  0.81  0.99  1.0
  Se  Se7  1  0.06  0.56  0.78  1.0
  Se  Se8  1  0.06  0.72  0.91  1.0
  Se  Se9  1  0.66  0.81  0.4  1.0
  Se  Se10  1  0.66  0.96  0.53  1.0
  Se  Se11  1  0.69  0.72  0.33  1.0
  O  O12  1  0.03  0.32  0.85  1.0
  O  O13  1  0.09  0.25  0.02  1.0
  O  O14  1  0.12  0.42  0.68  1.0
  O  O15  1  0.13  0.49  0.14  1.0
  O  O16  1  0.14  0.06  0.18  1.0
  O  O17  1  0.35  0.95  0.33  1.0
  O  O18  1  0.37  0.57  0.98  1.0
  O  O19  1  0.57  0.47  0.13  1.0
  O  O20  1  0.58  0.03  0.17  1.0
  O  O21  1  0.59  0.1  0.63  1.0
  O  O22  1  0.62  0.27  0.29  1.0
  O  O23  1  0.69  0.21  0.47  1.0
  O  O24  1  0.74  0.83  0.77  1.0
  O  O25  1  0.82  0.64  0.48  1.0
  O  O26  1  0.84  0.91  0.77  1.0
  O  O27  1  0.87  0.61  0.55  1.0
  O  O28  1  0.89  0.88  0.84  1.0
  O  O29  1  0.97  0.69  0.54  1.0

Cu Cu Cu Cu Cu Cu Se Se Se Se Se Se O O O O O O O O O O O O O O O O O O
CuSeO3 crystallizes in the triclinic P1 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one Se(1), one O(10), one O(14), one O(15), one O(18), and one O(5) atom. The Cu(1)-Se(1) bond length is 1.59 Å. The Cu(1)-O(10) bond length is 2.19 Å. The Cu(1)-O(14) bond length is 2.40 Å. The Cu(1)-O(15) bond length is 2.14 Å. The Cu(1)-O(18) bond length is 2.54 Å. The Cu(1)-O(5) bond length is 2.28 Å. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one Se(3), one Se(4), one Se(5), one O(11), one O(12), one O(2), and one O(4) atom. The Cu(2)-Se(3) bond length is 2.39 Å. The Cu(2)-Se(4) bond length is 2.00 Å. The Cu(2)-Se(5) bond length is 2.60 Å. The Cu(2)-O(11) bond length is 2.32 Å. The Cu(2)-O(12) bond length is 2.55 Å. The Cu(2)-O(2) bond length is 2.48 Å. The Cu(2)-O(4) bond length is 2.58 Å. In the third Cu site, Cu(3) is bonded in a single-bond geometry to one O(16) and one O(7) atom. The Cu(3)-O(16) bond length is 2.40 Å. The Cu(3)-O(7) bond length is 1.20 Å. In the fourth Cu site, Cu(4) is bonded in a single-bond geometry to one O(15) and one O(8) atom. The Cu(4)-O(15) bond length is 2.40 Å. The Cu(4)-O(8) bond length is 1.20 Å. In the fifth Cu site, Cu(5) is bonded in a 2-coordinate geometry to one O(16), one O(18), one O(9), and two equivalent O(15) atoms. The Cu(5)-O(16) bond length is 2.15 Å. The Cu(5)-O(18) bond length is 1.82 Å. The Cu(5)-O(9) bond length is 1.74 Å. There is one shorter (2.32 Å) and one longer (2.48 Å) Cu(5)-O(15) bond length. In the sixth Cu site, Cu(6) is bonded in a 2-coordinate geometry to one O(10), one O(15), one O(17), and two equivalent O(16) atoms. The Cu(6)-O(10) bond length is 1.74 Å. The Cu(6)-O(15) bond length is 2.15 Å. The Cu(6)-O(17) bond length is 1.82 Å. There is one shorter (2.32 Å) and one longer (2.48 Å) Cu(6)-O(16) bond length. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Cu(1), one Se(5), and one O(5) atom. The Se(1)-Se(5) bond length is 1.22 Å. The Se(1)-O(5) bond length is 1.55 Å. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Se(6) and one O(6) atom. The Se(2)-Se(6) bond length is 1.22 Å. The Se(2)-O(6) bond length is 1.55 Å. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to one Cu(2), one O(1), and one O(14) atom. The Se(3)-O(1) bond length is 1.76 Å. The Se(3)-O(14) bond length is 1.81 Å. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Cu(2), one O(13), and one O(2) atom. The Se(4)-O(13) bond length is 1.81 Å. The Se(4)-O(2) bond length is 1.76 Å. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Cu(2), one Se(1), one O(5), and one O(8) atom. The Se(5)-O(5) bond length is 1.44 Å. The Se(5)-O(8) bond length is 1.78 Å. In the sixth Se site, Se(6) is bonded in a 3-coordinate geometry to one Se(2), one O(6), and one O(7) atom. The Se(6)-O(6) bond length is 1.44 Å. The Se(6)-O(7) bond length is 1.78 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Se(3) and one O(14) atom. The O(1)-O(14) bond length is 1.62 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(2), one Se(4), and one O(13) atom. The O(2)-O(13) bond length is 1.62 Å. In the third O site, O(3) is bonded in a water-like geometry to one O(12) and one O(6) atom. The O(3)-O(12) bond length is 0.78 Å. The O(3)-O(6) bond length is 0.68 Å. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Cu(2), one O(11), and one O(5) atom. The O(4)-O(11) bond length is 0.78 Å. The O(4)-O(5) bond length is 0.68 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cu(1), one Se(1), one Se(5), and one O(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Se(2), one Se(6), and one O(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Cu(3) and one Se(6) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cu(4) and one Se(5) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Cu(5) and one O(16) atom. The O(9)-O(16) bond length is 1.77 Å. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Cu(1), one Cu(6), and one O(15) atom. The O(10)-O(15) bond length is 1.77 Å. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Cu(2) and one O(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Cu(2) and one O(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Se(4), one O(16), and one O(2) atom. The O(13)-O(16) bond length is 1.70 Å. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Cu(1), one Se(3), one O(1), and one O(15) atom. The O(14)-O(15) bond length is 1.70 Å. In the fifteenth O site, O(15) is bonded to one Cu(1), one Cu(4), one Cu(6), two equivalent Cu(5), one O(10), and one O(14) atom to form distorted corner-sharing OCu5O2 pentagonal bipyramids. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Cu(3), one Cu(5), two equivalent Cu(6), one O(13), and one O(9) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Cu(6) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Cu(1) and one Cu(5) atom.