data_Mn3(FeN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   7.15
_cell_length_c   10.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3(FeN2)2
_chemical_formula_sum   'Mn12 Fe8 N16'
_cell_volume   342.33
_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
  Mn  Mn0  1  0.76  1.0  0.59  1.0
  Mn  Mn1  1  0.31  0.15  0.59  1.0
  Mn  Mn2  1  0.76  0.58  0.49  1.0
  Mn  Mn3  1  0.31  0.58  0.49  1.0
  Mn  Mn4  1  0.96  0.15  0.57  1.0
  Mn  Mn5  1  0.4  1.0  0.57  1.0
  Mn  Mn6  1  0.96  0.58  0.67  1.0
  Mn  Mn7  1  0.4  0.58  0.67  1.0
  Mn  Mn8  1  0.53  0.58  0.07  1.0
  Mn  Mn9  1  0.53  0.0  0.01  1.0
  Mn  Mn10  1  0.18  0.58  0.09  1.0
  Mn  Mn11  1  0.18  0.0  0.15  1.0
  Fe  Fe12  1  0.53  0.58  0.59  1.0
  Fe  Fe13  1  0.53  0.0  0.65  1.0
  Fe  Fe14  1  0.18  0.58  0.57  1.0
  Fe  Fe15  1  0.18  0.0  0.51  1.0
  Fe  Fe16  1  0.41  0.79  0.62  1.0
  Fe  Fe17  1  0.94  0.36  0.62  1.0
  Fe  Fe18  1  0.3  0.36  0.54  1.0
  Fe  Fe19  1  0.77  0.79  0.54  1.0
  N  N20  1  0.03  0.71  0.32  1.0
  N  N21  1  0.33  0.44  0.32  1.0
  N  N22  1  0.03  0.86  0.92  1.0
  N  N23  1  0.33  0.29  0.92  1.0
  N  N24  1  0.68  0.44  0.84  1.0
  N  N25  1  0.38  0.71  0.84  1.0
  N  N26  1  0.68  0.29  0.24  1.0
  N  N27  1  0.38  0.86  0.24  1.0
  N  N28  1  0.27  0.89  0.87  1.0
  N  N29  1  0.08  0.26  0.87  1.0
  N  N30  1  0.27  0.68  0.37  1.0
  N  N31  1  0.08  0.47  0.37  1.0
  N  N32  1  0.44  0.26  0.29  1.0
  N  N33  1  0.63  0.89  0.29  1.0
  N  N34  1  0.44  0.47  0.79  1.0
  N  N35  1  0.63  0.68  0.79  1.0

data_Mn3(FeN2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   7.15
_cell_length_c   10.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3(FeN2)2
_chemical_formula_sum   'Mn12 Fe8 N16'
_cell_volume   342.33
_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
  Mn  Mn0  1  0.18  0.0  0.15  1.0
  Mn  Mn1  1  0.18  0.58  0.09  1.0
  Mn  Mn2  1  0.31  0.15  0.59  1.0
  Mn  Mn3  1  0.31  0.58  0.49  1.0
  Mn  Mn4  1  0.4  0.58  0.67  1.0
  Mn  Mn5  1  0.4  1.0  0.57  1.0
  Mn  Mn6  1  0.53  0.0  0.01  1.0
  Mn  Mn7  1  0.53  0.58  0.07  1.0
  Mn  Mn8  1  0.76  0.58  0.49  1.0
  Mn  Mn9  1  0.76  1.0  0.59  1.0
  Mn  Mn10  1  0.96  0.15  0.57  1.0
  Mn  Mn11  1  0.96  0.58  0.67  1.0
  Fe  Fe12  1  0.18  0.0  0.51  1.0
  Fe  Fe13  1  0.18  0.58  0.57  1.0
  Fe  Fe14  1  0.3  0.36  0.54  1.0
  Fe  Fe15  1  0.41  0.79  0.62  1.0
  Fe  Fe16  1  0.53  0.0  0.65  1.0
  Fe  Fe17  1  0.53  0.58  0.59  1.0
  Fe  Fe18  1  0.77  0.79  0.54  1.0
  Fe  Fe19  1  0.94  0.36  0.62  1.0
  N  N20  1  0.03  0.71  0.32  1.0
  N  N21  1  0.03  0.86  0.92  1.0
  N  N22  1  0.08  0.26  0.87  1.0
  N  N23  1  0.08  0.47  0.37  1.0
  N  N24  1  0.27  0.68  0.37  1.0
  N  N25  1  0.27  0.89  0.87  1.0
  N  N26  1  0.33  0.29  0.92  1.0
  N  N27  1  0.33  0.44  0.32  1.0
  N  N28  1  0.38  0.71  0.84  1.0
  N  N29  1  0.38  0.86  0.24  1.0
  N  N30  1  0.44  0.26  0.29  1.0
  N  N31  1  0.44  0.47  0.79  1.0
  N  N32  1  0.63  0.68  0.79  1.0
  N  N33  1  0.63  0.89  0.29  1.0
  N  N34  1  0.68  0.29  0.24  1.0
  N  N35  1  0.68  0.44  0.84  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Fe Fe Fe Fe Fe Fe Fe Fe N N N N N N N N N N N N N N N N
Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Fe Fe Fe Fe Fe Fe Fe Fe N N N N N N N N N N N N N N N N 0 13 o + o 0 4 o + o 0 19 o o o 1 5 o - o 1 4 - o o 1 18 o o o 2 12 o o o 2 19 o o o 3 14 o o o 3 18 o o o 3 30 o o o 4 17 o o o 4 15 + o o 5 15 o + o 5 13 o + o 5 16 o o o 6 17 o o o 6 14 + o o 7 12 o o o 7 16 o o o 7 34 o o o 8 10 o o o 9 28 o - - 9 23 o o - 9 11 o o o 11 27 o - o 12 16 o o o 12 18 o o o 12 19 o o o 13 16 o - o 14 16 o o o 14 17 - o o 14 18 o o o 16 19 o o o 17 18 + o o 20 30 o o o 21 31 o o o 21 32 o o o 22 28 o o o 23 29 o o o 24 34 o o o 25 28 o o o 25 35 o o o 26 32 o o o 27 33 o o o 
Mn3(FeN2)2 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Mn(5), one Fe(2), and one Fe(8) atom. The Mn(1)-Mn(5) bond length is 1.46 Å. The Mn(1)-Fe(2) bond length is 1.23 Å. The Mn(1)-Fe(8) bond length is 1.60 Å. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one Mn(5), one Mn(6), one Fe(2), one Fe(4), and one Fe(7) atom. The Mn(2)-Mn(5) bond length is 1.69 Å. The Mn(2)-Mn(6) bond length is 1.19 Å. The Mn(2)-Fe(2) bond length is 1.64 Å. The Mn(2)-Fe(4) bond length is 1.52 Å. The Mn(2)-Fe(7) bond length is 1.60 Å. In the third Mn site, Mn(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(8), and one N(12) atom. The Mn(3)-Fe(1) bond length is 1.45 Å. The Mn(3)-Fe(8) bond length is 1.60 Å. The Mn(3)-N(12) bond length is 2.08 Å. In the fourth Mn site, Mn(4) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(3), one Fe(7), one N(11), one N(12), and one N(2) atom. The Mn(4)-Fe(1) bond length is 1.45 Å. The Mn(4)-Fe(3) bond length is 1.06 Å. The Mn(4)-Fe(7) bond length is 1.60 Å. The Mn(4)-N(11) bond length is 1.42 Å. The Mn(4)-N(12) bond length is 1.77 Å. The Mn(4)-N(2) bond length is 1.97 Å. In the fifth Mn site, Mn(5) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), one Fe(4), and one Fe(6) atom. The Mn(5)-Fe(4) bond length is 1.64 Å. The Mn(5)-Fe(6) bond length is 1.60 Å. In the sixth Mn site, Mn(6) is bonded in a 4-coordinate geometry to one Mn(2), one Fe(2), one Fe(4), and one Fe(5) atom. The Mn(6)-Fe(2) bond length is 1.06 Å. The Mn(6)-Fe(4) bond length is 1.23 Å. The Mn(6)-Fe(5) bond length is 1.60 Å. In the seventh Mn site, Mn(7) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(6), one N(16), and one N(5) atom. The Mn(7)-Fe(3) bond length is 1.45 Å. The Mn(7)-Fe(6) bond length is 1.60 Å. The Mn(7)-N(16) bond length is 2.08 Å. The Mn(7)-N(5) bond length is 2.35 Å. In the eighth Mn site, Mn(8) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(3), one Fe(5), one N(15), one N(16), and one N(6) atom. The Mn(8)-Fe(1) bond length is 1.06 Å. The Mn(8)-Fe(3) bond length is 1.45 Å. The Mn(8)-Fe(5) bond length is 1.60 Å. The Mn(8)-N(15) bond length is 1.42 Å. The Mn(8)-N(16) bond length is 1.77 Å. The Mn(8)-N(6) bond length is 1.97 Å. In the ninth Mn site, Mn(9) is bonded in a 6-coordinate geometry to one Mn(11), one N(4), one N(5), one N(6), one N(7), and one N(8) atom. The Mn(9)-Mn(11) bond length is 1.69 Å. The Mn(9)-N(4) bond length is 2.72 Å. The Mn(9)-N(5) bond length is 2.61 Å. The Mn(9)-N(6) bond length is 2.61 Å. The Mn(9)-N(7) bond length is 2.78 Å. The Mn(9)-N(8) bond length is 2.78 Å. In the tenth Mn site, Mn(10) is bonded in a 3-coordinate geometry to one N(3), one N(4), and one N(9) atom. The Mn(10)-N(3) bond length is 2.68 Å. The Mn(10)-N(4) bond length is 2.44 Å. The Mn(10)-N(9) bond length is 2.02 Å. In the eleventh Mn site, Mn(11) is bonded in a 6-coordinate geometry to one Mn(9), one N(1), one N(2), one N(3), one N(4), and one N(8) atom. The Mn(11)-N(1) bond length is 2.61 Å. The Mn(11)-N(2) bond length is 2.61 Å. The Mn(11)-N(3) bond length is 2.78 Å. The Mn(11)-N(4) bond length is 2.78 Å. The Mn(11)-N(8) bond length is 2.72 Å. In the twelfth Mn site, Mn(12) is bonded in a distorted single-bond geometry to one N(13), one N(3), and one N(8) atom. The Mn(12)-N(13) bond length is 2.63 Å. The Mn(12)-N(3) bond length is 2.61 Å. The Mn(12)-N(8) bond length is 1.64 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(8) atom. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to one Mn(1), one Mn(2), one Mn(6), and one N(9) atom. The Fe(2)-N(9) bond length is 2.62 Å. In the third Fe site, Fe(3) is bonded in a distorted T-shaped geometry to one Mn(4), one Mn(7), and one Mn(8) atom. In the fourth Fe site, Fe(4) is bonded in a 1-coordinate geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the fifth Fe site, Fe(5) is bonded in a 2-coordinate geometry to one Mn(6) and one Mn(8) atom. In the sixth Fe site, Fe(6) is bonded in a distorted linear geometry to one Mn(5), one Mn(7), one N(10), and one N(5) atom. The Fe(6)-N(10) bond length is 2.72 Å. The Fe(6)-N(5) bond length is 2.61 Å. In the seventh Fe site, Fe(7) is bonded in a 2-coordinate geometry to one Mn(2) and one Mn(4) atom. In the eighth Fe site, Fe(8) is bonded in a distorted linear geometry to one Mn(1), one Mn(3), and one N(14) atom. The Fe(8)-N(14) bond length is 2.72 Å. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded in a 1-coordinate geometry to one Mn(11) and one N(11) atom. The N(1)-N(11) bond length is 1.30 Å. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Mn(11), one Mn(4), one N(12), and one N(13) atom. The N(2)-N(12) bond length is 1.30 Å. The N(2)-N(13) bond length is 1.43 Å. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Mn(10), one Mn(11), one Mn(12), and one N(9) atom. The N(3)-N(9) bond length is 1.30 Å. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Mn(10), one Mn(11), one Mn(9), one N(10), and one N(15) atom. The N(4)-N(10) bond length is 1.30 Å. The N(4)-N(15) bond length is 1.95 Å. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Mn(7), one Mn(9), one Fe(6), one N(15), and one N(16) atom. The N(5)-N(15) bond length is 1.30 Å. The N(5)-N(16) bond length is 1.82 Å. In the sixth N site, N(6) is bonded in a 4-coordinate geometry to one Mn(8), one Mn(9), one N(16), and one N(9) atom. The N(6)-N(16) bond length is 1.30 Å. The N(6)-N(9) bond length is 1.43 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one Mn(9) and one N(13) atom. The N(7)-N(13) bond length is 1.30 Å. In the eighth N site, N(8) is bonded in a distorted single-bond geometry to one Mn(11), one Mn(12), one Mn(9), and one N(14) atom. The N(8)-N(14) bond length is 1.30 Å. In the ninth N site, N(9) is bonded in a 4-coordinate geometry to one Mn(10), one Fe(2), one N(3), and one N(6) atom. In the tenth N site, N(10) is bonded in a distorted bent 120 degrees geometry to one Fe(6) and one N(4) atom. In the eleventh N site, N(11) is bonded in a distorted single-bond geometry to one Mn(4) and one N(1) atom. In the twelfth N site, N(12) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one N(2) atom. In the thirteenth N site, N(13) is bonded in a distorted trigonal non-coplanar geometry to one Mn(12), one N(2), and one N(7) atom. In the fourteenth N site, N(14) is bonded in a distorted bent 120 degrees geometry to one Fe(8) and one N(8) atom. In the fifteenth N site, N(15) is bonded in a distorted single-bond geometry to one Mn(8), one N(4), and one N(5) atom. In the sixteenth N site, N(16) is bonded in a 3-coordinate geometry to one Mn(7), one Mn(8), one N(5), and one N(6) atom.