data_Fe2Cu3(SeO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   18.35
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   123.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cu3(SeO3)6
_chemical_formula_sum   'Fe4 Cu6 Se12 O36'
_cell_volume   748.41
_cell_formula_units_Z   2
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
  Fe  Fe6  1  0.69  0.04  0.65  1.0
  Fe  Fe7  1  0.12  0.86  0.76  1.0
  Fe  Fe8  1  0.21  0.49  0.84  1.0
  Fe  Fe9  1  0.64  0.31  0.96  1.0
  Cu  Cu0  1  0.48  0.18  0.8  1.0
  Cu  Cu1  1  0.11  0.18  0.16  1.0
  Cu  Cu2  1  0.7  0.01  0.24  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Cu  Cu4  1  0.63  0.35  0.36  1.0
  Cu  Cu5  1  0.22  0.17  0.44  1.0
  Se  Se46  1  0.4  0.39  0.0  1.0
  Se  Se47  1  0.41  0.05  0.29  1.0
  Se  Se48  1  0.84  0.48  0.9  1.0
  Se  Se49  1  0.98  0.31  0.5  1.0
  Se  Se50  1  0.4  0.23  0.12  1.0
  Se  Se51  1  0.41  0.21  0.4  1.0
  Se  Se52  1  0.92  0.14  0.2  1.0
  Se  Se53  1  0.93  0.12  0.49  1.0
  Se  Se54  1  0.35  0.04  0.1  1.0
  Se  Se55  1  0.49  0.87  0.7  1.0
  Se  Se56  1  0.92  0.3  0.31  1.0
  Se  Se57  1  0.93  0.96  0.6  1.0
  O  O10  1  0.37  0.67  0.85  1.0
  O  O11  1  0.61  0.07  0.99  1.0
  O  O12  1  0.99  0.52  0.09  1.0
  O  O13  1  0.84  0.6  0.68  1.0
  O  O14  1  0.52  0.1  0.75  1.0
  O  O15  1  0.97  0.32  0.0  1.0
  O  O16  1  0.31  0.9  0.29  1.0
  O  O17  1  0.91  0.45  0.58  1.0
  O  O18  1  0.4  0.14  0.69  1.0
  O  O19  1  0.41  0.97  0.71  1.0
  O  O20  1  0.9  0.62  0.83  1.0
  O  O21  1  0.51  0.72  0.12  1.0
  O  O22  1  0.85  0.49  0.4  1.0
  O  O23  1  0.29  0.27  0.65  1.0
  O  O24  1  0.97  0.43  0.72  1.0
  O  O25  1  0.82  0.34  0.31  1.0
  O  O26  1  0.21  0.24  0.41  1.0
  O  O27  1  0.44  0.84  0.55  1.0
  O  O28  1  0.89  0.51  0.05  1.0
  O  O29  1  0.12  0.11  0.19  1.0
  O  O30  1  0.51  0.01  0.29  1.0
  O  O31  1  0.36  0.93  0.88  1.0
  O  O32  1  0.04  0.08  0.95  1.0
  O  O33  1  0.48  0.86  0.2  1.0
  O  O34  1  0.82  0.63  0.48  1.0
  O  O35  1  0.43  0.73  0.78  1.0
  O  O36  1  0.92  0.39  0.89  1.0
  O  O37  1  0.93  0.21  0.91  1.0
  O  O38  1  0.42  0.9  0.03  1.0
  O  O39  1  0.02  0.46  0.32  1.0
  O  O40  1  0.37  0.04  0.6  1.0
  O  O41  1  0.81  0.25  0.85  1.0
  O  O42  1  0.49  0.75  0.92  1.0
  O  O43  1  0.34  0.84  0.51  1.0
  O  O44  1  0.72  0.29  0.61  1.0
  O  O45  1  0.96  0.68  0.75  1.0

data_Fe2Cu3(SeO3)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.36
_cell_length_b   7.61
_cell_length_c   18.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cu3(SeO3)6
_chemical_formula_sum   'Fe4 Cu6 Se12 O36'
_cell_volume   748.41
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.32  0.96  0.31  1.0
  Fe  Fe1  1  0.63  0.76  0.86  1.0
  Fe  Fe2  1  0.64  0.84  0.49  1.0
  Fe  Fe3  1  0.96  0.65  0.04  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.05  0.16  0.18  1.0
  Cu  Cu6  1  0.22  0.44  0.17  1.0
  Cu  Cu7  1  0.32  0.8  0.18  1.0
  Cu  Cu8  1  0.54  0.24  0.01  1.0
  Cu  Cu9  1  0.73  0.36  0.35  1.0
  Se  Se10  1  0.07  0.9  0.48  1.0
  Se  Se11  1  0.2  0.7  0.87  1.0
  Se  Se12  1  0.28  0.2  0.14  1.0
  Se  Se13  1  0.4  0.31  0.3  1.0
  Se  Se14  1  0.52  0.5  0.31  1.0
  Se  Se15  1  0.56  0.49  0.12  1.0
  Se  Se16  1  0.6  0.0  0.39  1.0
  Se  Se17  1  0.67  0.6  0.96  1.0
  Se  Se18  1  0.71  0.12  0.23  1.0
  Se  Se19  1  0.75  0.1  0.04  1.0
  Se  Se20  1  0.87  0.29  0.05  1.0
  Se  Se21  1  0.99  0.4  0.21  1.0
  O  O22  1  0.04  0.0  0.32  1.0
  O  O23  1  0.04  0.85  0.25  1.0
  O  O24  1  0.06  0.19  0.11  1.0
  O  O25  1  0.1  0.09  0.52  1.0
  O  O26  1  0.11  0.55  0.84  1.0
  O  O27  1  0.16  0.05  0.51  1.0
  O  O28  1  0.17  0.51  0.84  1.0
  O  O29  1  0.21  0.41  0.24  1.0
  O  O30  1  0.23  0.75  0.1  1.0
  O  O31  1  0.23  0.6  0.04  1.0
  O  O32  1  0.29  0.69  0.14  1.0
  O  O33  1  0.29  0.32  0.46  1.0
  O  O34  1  0.3  0.71  0.97  1.0
  O  O35  1  0.35  0.78  0.73  1.0
  O  O36  1  0.36  0.65  0.27  1.0
  O  O37  1  0.38  0.99  0.07  1.0
  O  O38  1  0.43  0.92  0.75  1.0
  O  O39  1  0.48  0.85  0.67  1.0
  O  O40  1  0.48  0.31  0.34  1.0
  O  O41  1  0.52  0.88  0.93  1.0
  O  O42  1  0.55  0.4  0.49  1.0
  O  O43  1  0.61  0.03  0.9  1.0
  O  O44  1  0.61  0.12  0.72  1.0
  O  O45  1  0.66  0.48  0.63  1.0
  O  O46  1  0.66  0.58  0.45  1.0
  O  O47  1  0.72  0.2  0.86  1.0
  O  O48  1  0.75  0.72  0.43  1.0
  O  O49  1  0.79  0.29  0.01  1.0
  O  O50  1  0.79  0.75  0.68  1.0
  O  O51  1  0.84  0.68  0.6  1.0
  O  O52  1  0.89  0.61  0.29  1.0
  O  O53  1  0.91  0.95  0.08  1.0
  O  O54  1  0.92  0.83  0.62  1.0
  O  O55  1  0.97  0.89  0.39  1.0
  O  O56  1  0.98  0.29  0.9  1.0
  O  O57  1  0.98  0.91  0.21  1.0

Fe Fe Fe Fe Cu Cu Cu Cu Cu Cu Se Se Se Se 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 O O O O
Fe2Cu3(SeO3)6 crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Se(12), one O(10), one O(31), and one O(5) atom. The Fe(1)-Se(12) bond length is 2.13 Å. The Fe(1)-O(10) bond length is 2.34 Å. The Fe(1)-O(31) bond length is 1.55 Å. The Fe(1)-O(5) bond length is 1.96 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Se(12), one O(22), one O(29), and one O(33) atom. The Fe(2)-Se(12) bond length is 2.16 Å. The Fe(2)-O(22) bond length is 1.60 Å. The Fe(2)-O(29) bond length is 2.17 Å. The Fe(2)-O(33) bond length is 2.69 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Se(1), one O(15), one O(4), and one O(8) atom. The Fe(3)-Se(1) bond length is 2.16 Å. The Fe(3)-O(15) bond length is 1.60 Å. The Fe(3)-O(4) bond length is 2.69 Å. The Fe(3)-O(8) bond length is 2.17 Å. In the fourth Fe site, Fe(4) is bonded in a 1-coordinate geometry to one Se(1), one O(14), one O(27), one O(32), and one O(6) atom. The Fe(4)-Se(1) bond length is 2.13 Å. The Fe(4)-O(14) bond length is 2.45 Å. The Fe(4)-O(27) bond length is 2.34 Å. The Fe(4)-O(32) bond length is 1.96 Å. The Fe(4)-O(6) bond length is 1.55 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one O(14), one O(2), one O(28), one O(32), one O(5), and one O(9) atom. The Cu(1)-O(14) bond length is 2.14 Å. The Cu(1)-O(2) bond length is 2.48 Å. The Cu(1)-O(28) bond length is 2.12 Å. The Cu(1)-O(32) bond length is 2.12 Å. The Cu(1)-O(5) bond length is 1.55 Å. The Cu(1)-O(9) bond length is 1.05 Å. In the second Cu site, Cu(2) is bonded in a 1-coordinate geometry to one Se(5), one Se(7), one O(20), and one O(28) atom. The Cu(2)-Se(5) bond length is 2.04 Å. The Cu(2)-Se(7) bond length is 1.51 Å. The Cu(2)-O(20) bond length is 1.33 Å. The Cu(2)-O(28) bond length is 1.99 Å. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one Se(9), one O(2), one O(21), and one O(29) atom. The Cu(3)-Se(9) bond length is 1.73 Å. The Cu(3)-O(2) bond length is 2.36 Å. The Cu(3)-O(21) bond length is 1.37 Å. The Cu(3)-O(29) bond length is 2.52 Å. In the fourth Cu site, Cu(4) is bonded in a 1-coordinate geometry to one Se(9), one O(2), and one O(23) atom. The Cu(4)-Se(9) bond length is 1.78 Å. The Cu(4)-O(2) bond length is 2.38 Å. The Cu(4)-O(23) bond length is 1.55 Å. In the fifth Cu site, Cu(5) is bonded in a distorted single-bond geometry to one Se(4), one O(16), one O(35), and one O(8) atom. The Cu(5)-Se(4) bond length is 1.73 Å. The Cu(5)-O(16) bond length is 1.37 Å. The Cu(5)-O(35) bond length is 2.36 Å. The Cu(5)-O(8) bond length is 2.52 Å. In the sixth Cu site, Cu(6) is bonded in a 1-coordinate geometry to one Se(7), one Se(8), and one O(17) atom. The Cu(6)-Se(7) bond length is 1.96 Å. The Cu(6)-Se(8) bond length is 2.04 Å. The Cu(6)-O(17) bond length is 1.33 Å. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one O(27) atom. The Se(1)-O(27) bond length is 2.20 Å. In the second Se site, Se(2) is bonded in a 1-coordinate geometry to one O(20) and one O(21) atom. The Se(2)-O(20) bond length is 1.63 Å. The Se(2)-O(21) bond length is 0.93 Å. In the third Se site, Se(3) is bonded in a 1-coordinate geometry to one O(18,19) and one O(27) atom. The Se(3)-O(18,19) bond length is 1.27 Å. The Se(3)-O(27) bond length is 1.87 Å. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Cu(5), one O(14), one O(16), and one O(35) atom. The Se(4)-O(14) bond length is 1.62 Å. The Se(4)-O(16) bond length is 1.56 Å. The Se(4)-O(35) bond length is 2.17 Å. In the fifth Se site, Se(5) is bonded in a 2-coordinate geometry to one Cu(2) and one O(28) atom. The Se(5)-O(28) bond length is 2.20 Å. In the sixth Se site, Se(6) is bonded in a 1-coordinate geometry to one O(17) and one O(35) atom. The Se(6)-O(17) bond length is 1.29 Å. The Se(6)-O(35) bond length is 2.17 Å. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Cu(2), one Cu(6), one O(2), and one O(20) atom. The Se(7)-O(2) bond length is 2.17 Å. The Se(7)-O(20) bond length is 1.29 Å. In the eighth Se site, Se(8) is bonded in a 2-coordinate geometry to one Cu(6) and one O(9) atom. The Se(8)-O(9) bond length is 2.20 Å. In the ninth Se site, Se(9) is bonded in a 5-coordinate geometry to one Cu(3), one Cu(4), one O(2), one O(21), and one O(23) atom. The Se(9)-O(2) bond length is 2.17 Å. The Se(9)-O(21) bond length is 1.56 Å. The Se(9)-O(23) bond length is 1.62 Å. In the tenth Se site, Se(10) is bonded in a 2-coordinate geometry to one O(10) and one O(18,19) atom. The Se(10)-O(10) bond length is 1.87 Å. The Se(10)-O(18,19) bond length is 1.27 Å. In the eleventh Se site, Se(11) is bonded in a distorted bent 150 degrees geometry to one O(16) and one O(17) atom. The Se(11)-O(16) bond length is 0.93 Å. The Se(11)-O(17) bond length is 1.63 Å. In the twelfth Se site, Se(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one O(10) atom. The Se(12)-O(10) bond length is 2.20 Å. There are thirty-five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one O(26), one O(33), and one O(36) atom. The O(1)-O(26) bond length is 1.43 Å. The O(1)-O(33) bond length is 1.64 Å. The O(1)-O(36) bond length is 1.89 Å. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(3), one Cu(4), one Se(7), one Se(9), and one O(5) atom. The O(2)-O(5) bond length is 2.02 Å. In the third O site, O(3) is bonded in a single-bond geometry to one O(18,19) atom. The O(3)-O(18,19) bond length is 0.49 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(3), one O(11), one O(25), and one O(36) atom. The O(4)-O(11) bond length is 1.24 Å. The O(4)-O(25) bond length is 1.82 Å. The O(4)-O(36) bond length is 1.64 Å. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Fe(1), one Cu(1), one O(2), one O(31), and one O(9) atom. The O(5)-O(31) bond length is 1.63 Å. The O(5)-O(9) bond length is 0.99 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one Fe(4), one O(27), and one O(32) atom. The O(6)-O(27) bond length is 1.59 Å. The O(6)-O(32) bond length is 1.63 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one O(24) atom. The O(7)-O(24) bond length is 1.63 Å. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Fe(3), one Cu(5), one O(13), and one O(15) atom. The O(8)-O(13) bond length is 1.67 Å. The O(8)-O(15) bond length is 1.24 Å. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cu(1), one Se(8), and one O(5) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Fe(1), one Se(10), one Se(12), one O(22), and one O(31) atom. The O(10)-O(22) bond length is 1.86 Å. The O(10)-O(31) bond length is 1.59 Å. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one O(36) and one O(4) atom. The O(11)-O(36) bond length is 1.43 Å. In the twelfth O site, O(12) is bonded in a single-bond geometry to one O(33) atom. The O(12)-O(33) bond length is 1.82 Å. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one O(30) and one O(8) atom. The O(13)-O(30) bond length is 1.63 Å. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Fe(4), one Cu(1), and one Se(4) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Fe(3), one O(27), and one O(8) atom. The O(15)-O(27) bond length is 1.86 Å. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Cu(5), one Se(11), and one Se(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Cu(6), one Se(11), and one Se(6) atom. In the eighteenth O site, O(18,19) is bonded in a bent 120 degrees geometry to one Se(10) and one O(34) atom. The O(18,19)-O(34) bond length is 0.49 Å. In the nineteenth O site, O(20) is bonded in a 3-coordinate geometry to one Cu(2), one Se(2), and one Se(7) atom. In the twentieth O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Cu(3), one Se(2), and one Se(9) atom. In the twenty-first O site, O(22) is bonded in a distorted single-bond geometry to one Fe(2), one O(10), and one O(29) atom. The O(22)-O(29) bond length is 1.24 Å. In the twenty-second O site, O(23) is bonded in a 2-coordinate geometry to one Cu(4) and one Se(9) atom. In the twenty-third O site, O(24) is bonded in a bent 120 degrees geometry to one O(29) and one O(7) atom. The O(24)-O(29) bond length is 1.67 Å. In the twenty-fourth O site, O(25) is bonded in a single-bond geometry to one O(4) atom. In the twenty-fifth O site, O(26) is bonded in a 2-coordinate geometry to one O(1) and one O(33) atom. The O(26)-O(33) bond length is 1.24 Å. In the twenty-sixth O site, O(27) is bonded in a 5-coordinate geometry to one Fe(4), one Se(1), one Se(3), one O(15), and one O(6) atom. In the twenty-seventh O site, O(28) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one Se(5), and one O(32) atom. The O(28)-O(32) bond length is 0.99 Å. In the twenty-eighth O site, O(29) is bonded in a 4-coordinate geometry to one Fe(2), one Cu(3), one O(22), and one O(24) atom. In the twenty-ninth O site, O(30) is bonded in a single-bond geometry to one O(13) atom. In the thirtieth O site, O(31) is bonded in a single-bond geometry to one Fe(1), one O(10), and one O(5) atom. In the thirty-first O site, O(32) is bonded in a 4-coordinate geometry to one Fe(4), one Cu(1), one O(28), and one O(6) atom. In the thirty-second O site, O(33) is bonded in a 4-coordinate geometry to one Fe(2), one O(1), one O(12), and one O(26) atom. In the thirty-third O site, O(34) is bonded in a single-bond geometry to one O(18,19) atom. In the thirty-fourth O site, O(35) is bonded in a 3-coordinate geometry to one Cu(5), one Se(4), and one Se(6) atom. In the thirty-fifth O site, O(36) is bonded in a distorted T-shaped geometry to one O(1), one O(11), and one O(4) atom.