data_Nd2MnFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.81
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   125.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2MnFeO6
_chemical_formula_sum   'Nd4 Mn2 Fe2 O12'
_cell_volume   247.02
_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
  Nd  Nd0  1  0.67  0.38  0.94  1.0
  Nd  Nd1  1  0.09  0.28  0.93  1.0
  Nd  Nd2  1  0.37  0.44  0.8  1.0
  Nd  Nd3  1  0.94  0.53  0.81  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Mn  Mn5  1  0.27  0.91  0.87  1.0
  Fe  Fe6  1  0.02  0.0  0.87  1.0
  Fe  Fe7  1  0.74  0.91  0.0  1.0
  O  O8  1  0.88  0.99  0.34  1.0
  O  O9  1  0.44  0.08  0.27  1.0
  O  O10  1  0.14  0.77  0.5  1.0
  O  O11  1  0.62  0.67  0.37  1.0
  O  O12  1  0.16  0.83  0.4  1.0
  O  O13  1  0.6  0.73  0.47  1.0
  O  O14  1  0.9  0.05  0.24  1.0
  O  O15  1  0.41  0.14  0.37  1.0
  O  O16  1  0.27  0.76  0.97  1.0
  O  O17  1  0.49  0.66  0.9  1.0
  O  O18  1  0.77  0.06  0.77  1.0
  O  O19  1  0.54  0.15  0.84  1.0

data_Nd2MnFeO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.49
_cell_length_b   5.81
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2MnFeO6
_chemical_formula_sum   'Nd4 Mn2 Fe2 O12'
_cell_volume   247.02
_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
  Nd  Nd0  1  0.14  0.47  0.19  1.0
  Nd  Nd1  1  0.16  0.72  0.07  1.0
  Nd  Nd2  1  0.56  0.56  0.2  1.0
  Nd  Nd3  1  0.73  0.62  0.06  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Mn  Mn5  1  0.4  0.09  0.13  1.0
  Fe  Fe6  1  0.15  0.0  0.13  1.0
  Fe  Fe7  1  0.74  0.09  -0.0  1.0
  O  O8  1  0.04  0.86  0.63  1.0
  O  O9  1  0.13  0.27  0.53  1.0
  O  O10  1  0.17  0.92  0.73  1.0
  O  O11  1  0.26  0.33  0.63  1.0
  O  O12  1  0.3  0.24  0.03  1.0
  O  O13  1  0.53  0.01  0.66  1.0
  O  O14  1  0.59  0.34  0.1  1.0
  O  O15  1  0.63  0.23  0.5  1.0
  O  O16  1  0.66  0.95  0.76  1.0
  O  O17  1  0.71  0.85  0.16  1.0
  O  O18  1  0.76  0.17  0.6  1.0
  O  O19  1  1.0  0.94  0.23  1.0

Nd Nd Nd Nd Mn Mn Fe Fe O O O O O O O O O O O O
Nd2MnFeO6 crystallizes in the triclinic P1 space group. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted single-bond geometry to one O(10) and one O(12) atom. The Nd(1)-O(10) bond length is 1.84 Å. The Nd(1)-O(12) bond length is 1.53 Å. In the second Nd site, Nd(2) is bonded in a 5-coordinate geometry to one Nd(4), one Mn(1), one Fe(1), one O(11), and one O(2) atom. The Nd(2)-Nd(4) bond length is 1.73 Å. The Nd(2)-Mn(1) bond length is 1.94 Å. The Nd(2)-Fe(1) bond length is 1.73 Å. The Nd(2)-O(11) bond length is 2.02 Å. The Nd(2)-O(2) bond length is 2.85 Å. In the third Nd site, Nd(3) is bonded in a distorted single-bond geometry to one O(10) and one O(3) atom. The Nd(3)-O(10) bond length is 1.53 Å. The Nd(3)-O(3) bond length is 3.03 Å. In the fourth Nd site, Nd(4) is bonded in a 1-coordinate geometry to one Nd(2), one O(6), and one O(9) atom. The Nd(4)-O(6) bond length is 2.85 Å. The Nd(4)-O(9) bond length is 2.02 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one Nd(2), one Fe(1), one Fe(2), one O(11), one O(2), and one O(9) atom. The Mn(1)-Fe(1) bond length is 1.29 Å. The Mn(1)-Fe(2) bond length is 1.50 Å. The Mn(1)-O(11) bond length is 1.78 Å. The Mn(1)-O(2) bond length is 2.32 Å. The Mn(1)-O(9) bond length is 2.20 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Fe(1), one O(10), and one O(9) atom. The Mn(2)-Fe(1) bond length is 1.50 Å. The Mn(2)-O(10) bond length is 1.78 Å. The Mn(2)-O(9) bond length is 1.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Nd(2), one Mn(1), one Mn(2), one O(11), and one O(9) atom. The Fe(1)-O(11) bond length is 1.18 Å. The Fe(1)-O(9) bond length is 1.82 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Mn(1), one O(10), one O(12), and one O(7) atom. The Fe(2)-O(10) bond length is 1.82 Å. The Fe(2)-O(12) bond length is 1.91 Å. The Fe(2)-O(7) bond length is 2.05 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one O(3) and one O(7) atom. The O(1)-O(3) bond length is 1.88 Å. The O(1)-O(7) bond length is 1.15 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nd(2), one Mn(1), and one O(8) atom. The O(2)-O(8) bond length is 1.15 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(3), one O(1), and one O(5) atom. The O(3)-O(5) bond length is 1.15 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one O(6) atom. The O(4)-O(6) bond length is 1.15 Å. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one O(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Nd(4) and one O(4) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Fe(2) and one O(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one O(2) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Nd(4), one Mn(1), one Mn(2), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Mn(2), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Nd(2), one Mn(1), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Nd(1) and one Fe(2) atom.