data_FeCu2BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   12.05
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   95.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2BO5
_chemical_formula_sum   'Fe4 Cu8 B4 O20'
_cell_volume   345.87
_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
  Fe  Fe12  1  0.46  0.63  0.2  1.0
  Fe  Fe13  1  0.11  0.61  0.5  1.0
  Fe  Fe14  1  0.97  0.44  0.9  1.0
  Fe  Fe15  1  0.63  0.42  0.21  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.53  0.02  0.0  1.0
  Cu  Cu6  1  0.9  0.37  0.08  1.0
  Cu  Cu7  1  0.67  0.4  0.62  1.0
  Cu  Cu8  1  0.04  0.0  0.7  1.0
  Cu  Cu9  1  0.52  0.02  0.7  1.0
  Cu  Cu10  1  0.42  0.65  0.78  1.0
  Cu  Cu11  1  0.18  0.67  0.32  1.0
  B  B0  1  0.16  0.62  0.21  1.0
  B  B1  1  0.41  0.65  0.49  1.0
  B  B2  1  0.68  0.4  0.91  1.0
  B  B3  1  0.92  0.43  0.2  1.0
  O  O16  1  0.94  0.29  0.93  1.0
  O  O17  1  0.67  0.0  0.2  1.0
  O  O18  1  0.34  0.63  0.12  1.0
  O  O19  1  0.24  0.46  0.47  1.0
  O  O20  1  0.04  0.83  0.56  1.0
  O  O21  1  0.53  0.85  0.14  1.0
  O  O22  1  0.33  0.49  0.23  1.0
  O  O23  1  0.23  0.61  0.58  1.0
  O  O24  1  0.9  0.03  0.5  1.0
  O  O25  1  0.63  0.27  0.77  1.0
  O  O26  1  0.46  0.78  0.63  1.0
  O  O27  1  0.19  0.02  0.9  1.0
  O  O28  1  0.86  0.44  0.82  1.0
  O  O29  1  0.76  0.56  0.17  1.0
  O  O30  1  0.55  0.2  0.27  1.0
  O  O31  1  0.05  0.22  0.84  1.0
  O  O32  1  0.84  0.59  0.94  1.0
  O  O33  1  0.75  0.42  0.28  1.0
  O  O34  1  0.41  0.05  0.21  1.0
  O  O35  1  0.15  0.76  0.48  1.0

data_FeCu2BO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   9.45
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2BO5
_chemical_formula_sum   'Fe4 Cu8 B4 O20'
_cell_volume   345.87
_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
  Fe  Fe0  1  0.03  0.1  0.56  1.0
  Fe  Fe1  1  0.37  0.79  0.58  1.0
  Fe  Fe2  1  0.54  0.8  0.37  1.0
  Fe  Fe3  1  0.89  0.5  0.39  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.1  0.92  0.63  1.0
  Cu  Cu6  1  0.33  0.38  0.6  1.0
  Cu  Cu7  1  0.47  -0.0  0.98  1.0
  Cu  Cu8  1  0.48  0.3  0.98  1.0
  Cu  Cu9  1  0.58  0.22  0.35  1.0
  Cu  Cu10  1  0.82  0.68  0.33  1.0
  Cu  Cu11  1  0.96  0.3  0.0  1.0
  B  B12  1  0.08  0.8  0.57  1.0
  B  B13  1  0.32  0.09  0.6  1.0
  B  B14  1  0.59  0.51  0.35  1.0
  B  B15  1  0.84  0.79  0.38  1.0
  O  O16  1  0.06  0.07  0.71  1.0
  O  O17  1  0.1  0.5  0.97  1.0
  O  O18  1  0.14  0.18  0.56  1.0
  O  O19  1  0.16  0.06  0.41  1.0
  O  O20  1  0.24  0.83  0.44  1.0
  O  O21  1  0.25  0.72  0.58  1.0
  O  O22  1  0.33  0.8  1.0  1.0
  O  O23  1  0.37  0.23  0.73  1.0
  O  O24  1  0.45  0.73  0.8  1.0
  O  O25  1  0.47  0.86  0.15  1.0
  O  O26  1  0.54  0.37  0.22  1.0
  O  O27  1  0.59  0.79  0.95  1.0
  O  O28  1  0.66  0.88  0.37  1.0
  O  O29  1  0.67  0.77  0.51  1.0
  O  O30  1  0.76  0.53  0.54  1.0
  O  O31  1  0.77  0.42  0.39  1.0
  O  O32  1  0.81  0.1  0.98  1.0
  O  O33  1  0.85  0.52  0.24  1.0
  O  O34  1  0.95  0.16  0.78  1.0
  O  O35  1  0.96  0.44  0.17  1.0

Fe Fe Fe Fe Cu Cu Cu Cu Cu Cu Cu Cu B B B B O O O O O O O O O O O O O O O O O O O O
Cu2FeBO5 crystallizes in the triclinic P1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one B(1), one O(14), one O(3), and one O(6) atom. The Fe(1)-B(1) bond length is 0.91 Å. The Fe(1)-O(14) bond length is 1.27 Å. The Fe(1)-O(3) bond length is 0.79 Å. The Fe(1)-O(6) bond length is 2.77 Å. In the second Fe site, Fe(2,3) is bonded in a distorted single-bond geometry to one B(2); one O(4,17); and one O(8,13) atom. The Fe(2,3)-B(2) bond length is 1.04 Å. The Fe(2,3)-O(4,17) bond length is 1.82 Å. The Fe(2,3)-O(8,13) bond length is 0.79 Å. In the third Fe site, Fe(4) is bonded in a 3-coordinate geometry to one B(4), one O(15), one O(18), and one O(7) atom. The Fe(4)-B(4) bond length is 0.91 Å. The Fe(4)-O(15) bond length is 2.77 Å. The Fe(4)-O(18) bond length is 0.79 Å. The Fe(4)-O(7) bond length is 1.27 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one O(12), one O(19), one O(2), and two equivalent O(6) atoms. The Cu(1)-O(12) bond length is 1.20 Å. The Cu(1)-O(19) bond length is 2.29 Å. The Cu(1)-O(2) bond length is 2.20 Å. There is one shorter (2.66 Å) and one longer (2.69 Å) Cu(1)-O(6) bond length. In the second Cu site, Cu(2) is bonded in a 1-coordinate geometry to one O(12), one O(19), one O(2), and one O(6) atom. The Cu(2)-O(12) bond length is 1.32 Å. The Cu(2)-O(19) bond length is 2.04 Å. The Cu(2)-O(2) bond length is 1.90 Å. The Cu(2)-O(6) bond length is 2.44 Å. In the third Cu site, Cu(3) is bonded in a 2-coordinate geometry to one B(4) and one O(1) atom. The Cu(3)-B(4) bond length is 1.25 Å. The Cu(3)-O(1) bond length is 1.76 Å. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one O(10); one O(8,13); and two equivalent O(4,17) atoms. The Cu(4)-O(10) bond length is 2.15 Å. The Cu(4)-O(8,13) bond length is 2.02 Å. There is one shorter (1.97 Å) and one longer (2.49 Å) Cu(4)-O(4,17) bond length. In the fifth Cu site, Cu(5) is bonded in a 5-coordinate geometry to two equivalent Cu(6), one O(12), one O(5), and one O(9) atom. There is one shorter (1.48 Å) and one longer (1.63 Å) Cu(5)-Cu(6) bond length. The Cu(5)-O(12) bond length is 1.90 Å. The Cu(5)-O(5) bond length is 2.44 Å. The Cu(5)-O(9) bond length is 1.90 Å. In the sixth Cu site, Cu(6) is bonded in a 4-coordinate geometry to two equivalent Cu(5), one O(12), and one O(9) atom. The Cu(6)-O(12) bond length is 2.20 Å. The Cu(6)-O(9) bond length is 2.29 Å. In the seventh Cu site, Cu(7) is bonded in a 4-coordinate geometry to one O(11); one O(8,13); and two equivalent O(4,17) atoms. The Cu(7)-O(11) bond length is 2.15 Å. The Cu(7)-O(8,13) bond length is 2.02 Å. There is one shorter (1.97 Å) and one longer (2.49 Å) Cu(7)-O(4,17) bond length. In the eighth Cu site, Cu(8) is bonded in a 2-coordinate geometry to one B(1) and one O(20) atom. The Cu(8)-B(1) bond length is 1.25 Å. The Cu(8)-O(20) bond length is 1.76 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Fe(1), one Cu(8), one O(14), one O(3), and one O(7) atom. The B(1)-O(14) bond length is 1.43 Å. The B(1)-O(3) bond length is 1.04 Å. The B(1)-O(7) bond length is 1.72 Å. In the second B site, B(2) is bonded in a 3-coordinate geometry to one Fe(2,3); one O(11); one O(20); and one O(8,13) atom. The B(2)-O(11) bond length is 2.07 Å. The B(2)-O(20) bond length is 1.54 Å. The B(2)-O(8,13) bond length is 1.15 Å. In the third B site, B(3) is bonded in a 3-coordinate geometry to one Fe(2,3); one O(1); one O(10); and one O(8,13) atom. The B(3)-Fe(2,3) bond length is 1.04 Å. The B(3)-O(1) bond length is 1.54 Å. The B(3)-O(10) bond length is 2.07 Å. The B(3)-O(8,13) bond length is 1.15 Å. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to one Fe(4), one Cu(3), one O(14), one O(18), and one O(7) atom. The B(4)-O(14) bond length is 1.72 Å. The B(4)-O(18) bond length is 1.04 Å. The B(4)-O(7) bond length is 1.43 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cu(3), one B(3), one O(10), and one O(16) atom. The O(1)-O(10) bond length is 1.70 Å. The O(1)-O(16) bond length is 1.28 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one O(19), and one O(6) atom. The O(2)-O(19) bond length is 0.99 Å. The O(2)-O(6) bond length is 1.91 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Fe(1) and one B(1) atom. In the fourth O site, O(4,17) is bonded in a 3-coordinate geometry to one Fe(2,3) and two equivalent Cu(4) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Cu(5), one O(20), and two equivalent O(11) atoms. The O(5)-O(20) bond length is 1.28 Å. There is one shorter (1.49 Å) and one longer (2.01 Å) O(5)-O(11) bond length. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Fe(1), one Cu(2), two equivalent Cu(1), and one O(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Fe(4), one B(1), and one B(4) atom. In the eighth O site, O(8,13) is bonded in a distorted single-bond geometry to one Fe(2,3); one Cu(7); and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cu(5) and one Cu(6) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Cu(4), one B(3), one O(1), and two equivalent O(16) atoms. There is one shorter (1.49 Å) and one longer (2.01 Å) O(10)-O(16) bond length. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Cu(7), one B(2), one O(20), and two equivalent O(5) atoms. The O(11)-O(20) bond length is 1.70 Å. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Cu(1), one Cu(2), one Cu(5), and one Cu(6) atom. In the thirteenth O site, O(14) is bonded in a 2-coordinate geometry to one Fe(1), one B(1), and one B(4) atom. In the fourteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one O(19) atom. The O(15)-O(19) bond length is 1.91 Å. In the fifteenth O site, O(16) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(10) atoms. In the sixteenth O site, O(18) is bonded in a distorted single-bond geometry to one Fe(4) and one B(4) atom. In the seventeenth O site, O(19) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one O(15), and one O(2) atom. In the eighteenth O site, O(20) is bonded in a 2-coordinate geometry to one Cu(8), one B(2), one O(11), and one O(5) atom.