data_MgFe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   8.29
_cell_length_c   11.98
_cell_angle_alpha   90.0
_cell_angle_beta   92.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2(CuO4)2
_chemical_formula_sum   'Mg4 Fe8 Cu8 O32'
_cell_volume   636.58
_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
  Mg  Mg0  1  0.71  0.31  0.56  1.0
  Mg  Mg1  1  0.16  0.98  0.41  1.0
  Mg  Mg2  1  0.43  0.45  0.42  1.0
  Mg  Mg3  1  0.44  0.84  0.55  1.0
  Fe  Fe4  1  0.17  0.81  0.03  1.0
  Fe  Fe5  1  0.44  0.33  0.04  1.0
  Fe  Fe6  1  0.85  0.77  0.58  1.0
  Fe  Fe7  1  0.43  0.95  0.93  1.0
  Fe  Fe8  1  0.02  0.52  0.39  1.0
  Fe  Fe9  1  0.29  0.92  0.4  1.0
  Fe  Fe10  1  0.58  0.37  0.57  1.0
  Fe  Fe11  1  0.71  0.48  0.94  1.0
  Cu  Cu12  1  0.36  0.58  0.54  1.0
  Cu  Cu13  1  0.07  0.49  0.54  1.0
  Cu  Cu14  1  0.8  0.8  0.43  1.0
  Cu  Cu15  1  0.51  0.71  0.43  1.0
  Cu  Cu16  1  0.63  0.56  0.55  1.0
  Cu  Cu17  1  0.34  0.66  0.55  1.0
  Cu  Cu18  1  0.24  0.73  0.42  1.0
  Cu  Cu19  1  0.53  0.63  0.42  1.0
  O  O20  1  0.96  0.98  0.74  1.0
  O  O21  1  0.83  0.11  0.2  1.0
  O  O22  1  0.96  0.77  0.76  1.0
  O  O23  1  0.18  0.63  0.22  1.0
  O  O24  1  0.69  0.16  0.73  1.0
  O  O25  1  0.91  0.31  0.23  1.0
  O  O26  1  0.28  0.93  0.4  1.0
  O  O27  1  0.18  0.34  0.72  1.0
  O  O28  1  0.9  0.09  0.7  1.0
  O  O29  1  0.6  0.23  0.52  1.0
  O  O30  1  1.0  0.09  0.44  1.0
  O  O31  1  0.7  0.95  0.25  1.0
  O  O32  1  0.59  0.36  0.57  1.0
  O  O33  1  0.42  0.32  0.68  1.0
  O  O34  1  0.33  0.19  0.91  1.0
  O  O35  1  0.6  0.96  0.93  1.0
  O  O36  1  0.73  0.18  0.31  1.0
  O  O37  1  0.97  0.19  0.27  1.0
  O  O38  1  0.46  0.97  0.29  1.0
  O  O39  1  0.91  0.52  0.21  1.0
  O  O40  1  0.1  0.03  0.21  1.0
  O  O41  1  0.27  0.06  0.45  1.0
  O  O42  1  0.19  0.13  0.24  1.0
  O  O43  1  0.55  0.22  0.41  1.0
  O  O44  1  0.69  0.66  0.75  1.0
  O  O45  1  0.27  0.33  0.04  1.0
  O  O46  1  0.04  0.17  0.77  1.0
  O  O47  1  0.77  0.26  0.76  1.0
  O  O48  1  0.32  0.07  0.56  1.0
  O  O49  1  0.54  0.1  0.06  1.0
  O  O50  1  0.87  0.2  0.54  1.0
  O  O51  1  0.14  0.11  0.66  1.0

data_MgFe2(CuO4)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.42
_cell_length_b   8.29
_cell_length_c   11.98
_cell_angle_alpha   90.0
_cell_angle_beta   92.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgFe2(CuO4)2
_chemical_formula_sum   'Mg4 Fe8 Cu8 O32'
_cell_volume   636.58
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mg  Mg0  2  0.0  0.69  0.06  1.0
  Mg  Mg1  2  0.28  0.16  0.08  1.0
  Fe  Fe2  2  0.0  0.19  0.56  1.0
  Fe  Fe3  2  0.15  0.23  0.08  1.0
  Fe  Fe4  2  0.27  0.33  0.46  1.0
  Fe  Fe5  2  0.42  0.63  0.1  1.0
  Cu  Cu6  2  0.07  0.56  0.95  1.0
  Cu  Cu7  2  0.1  0.49  0.93  1.0
  Cu  Cu8  2  0.2  0.42  0.07  1.0
  Cu  Cu9  2  0.37  0.66  0.95  1.0
  O  O10  2  0.02  0.82  0.81  1.0
  O  O11  2  0.11  0.96  0.57  1.0
  O  O12  2  0.12  0.07  0.93  1.0
  O  O13  2  0.16  0.22  0.09  1.0
  O  O14  2  0.16  0.81  0.44  1.0
  O  O15  2  0.17  0.09  0.04  1.0
  O  O16  2  0.25  0.02  0.24  1.0
  O  O17  2  0.25  0.52  0.26  1.0
  O  O18  2  0.26  0.81  0.77  1.0
  O  O19  2  0.29  0.03  0.82  1.0
  O  O20  2  0.33  0.11  0.27  1.0
  O  O21  2  0.4  0.97  0.71  1.0
  O  O22  2  0.44  0.06  0.05  1.0
  O  O23  2  0.47  0.95  0.22  1.0
  O  O24  2  0.47  0.37  0.72  1.0
  O  O25  2  0.48  0.16  0.74  1.0

Mg Mg Mg Mg Fe Fe Fe Fe Fe Fe Fe Fe Cu Cu Cu Cu Cu Cu Cu Cu 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
MgFe2(CuO4)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to one O(10), one O(5), one O(6), and one O(9) atom. The Mg(1)-O(10) bond length is 1.42 Å. The Mg(1)-O(5) bond length is 2.31 Å. The Mg(1)-O(6) bond length is 0.90 Å. The Mg(1)-O(9) bond length is 1.06 Å. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(4), one Cu(1), one Cu(4), and one O(16) atom. The Mg(2)-Fe(3) bond length is 2.73 Å. The Mg(2)-Fe(4) bond length is 2.08 Å. The Mg(2)-Cu(1) bond length is 1.86 Å. The Mg(2)-Cu(4) bond length is 1.62 Å. The Mg(2)-O(16) bond length is 2.11 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Fe(2), one O(15), and one O(4) atom. The Fe(1)-Fe(2) bond length is 2.45 Å. The Fe(1)-O(15) bond length is 2.89 Å. The Fe(1)-O(4) bond length is 2.77 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Fe(1), one O(13), and two equivalent O(12) atoms. The Fe(2)-O(13) bond length is 1.06 Å. There is one shorter (2.05 Å) and one longer (2.07 Å) Fe(2)-O(12) bond length. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Mg(2), one Cu(3), two equivalent Cu(2), one O(1), one O(3), and one O(4) atom. The Fe(3)-Cu(3) bond length is 2.27 Å. There is one shorter (1.82 Å) and one longer (2.80 Å) Fe(3)-Cu(2) bond length. The Fe(3)-O(1) bond length is 2.65 Å. The Fe(3)-O(3) bond length is 2.24 Å. The Fe(3)-O(4) bond length is 2.48 Å. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to one Mg(2), one Cu(3), one O(11), and one O(6) atom. The Fe(4)-Cu(3) bond length is 1.61 Å. The Fe(4)-O(11) bond length is 1.80 Å. The Fe(4)-O(6) bond length is 0.11 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Mg(2) and one Cu(4) atom. The Cu(1)-Cu(4) bond length is 0.65 Å. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to two equivalent Fe(3) and one O(7) atom. The Cu(2)-O(7) bond length is 2.57 Å. In the third Cu site, Cu(3) is bonded in a 2-coordinate geometry to one Fe(3), one Fe(4), and one O(4) atom. The Cu(3)-O(4) bond length is 2.48 Å. In the fourth Cu site, Cu(4) is bonded in a distorted bent 150 degrees geometry to one Mg(2) and one Cu(1) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Fe(3), one O(14), one O(2), one O(3), and one O(8) atom. The O(1)-O(14) bond length is 1.88 Å. The O(1)-O(2) bond length is 1.72 Å. The O(1)-O(3) bond length is 1.74 Å. The O(1)-O(8) bond length is 1.09 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(15), one O(7), and one O(8) atom. The O(2)-O(14) bond length is 1.60 Å. The O(2)-O(15) bond length is 1.88 Å. The O(2)-O(7) bond length is 1.76 Å. The O(2)-O(8) bond length is 1.36 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(3), one O(1), and one O(4) atom. The O(3)-O(4) bond length is 1.98 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(3), one Cu(3), and one O(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one O(15), and one O(8) atom. The O(5)-O(15) bond length is 1.02 Å. The O(5)-O(8) bond length is 1.55 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mg(1), one Fe(4), and one O(11) atom. The O(6)-O(11) bond length is 1.78 Å. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cu(2), one O(11), one O(14), and one O(2) atom. The O(7)-O(11) bond length is 1.64 Å. The O(7)-O(14) bond length is 2.01 Å. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(15), one O(2), and one O(5) atom. The O(8)-O(14) bond length is 1.64 Å. The O(8)-O(15) bond length is 1.76 Å. In the ninth O site, O(9) is bonded in a single-bond geometry to one Mg(1) and one O(16) atom. The O(9)-O(16) bond length is 1.30 Å. In the tenth O site, O(10) is bonded in a single-bond geometry to one Mg(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(4), one O(6), and one O(7) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to two equivalent Fe(2) atoms. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Fe(2) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one O(1), one O(16), one O(2), one O(7), and one O(8) atom. The O(14)-O(16) bond length is 1.78 Å. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Fe(1), one O(2), one O(5), and one O(8) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Mg(2), one O(14), and one O(9) atom.