data_Mn24Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   7.45
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn24Fe5
_chemical_formula_sum   'Mn24 Fe5'
_cell_volume   317.67
_cell_formula_units_Z   1
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  Mn5  1  0.77  0.23  0.44  1.0
  Mn  Mn6  1  0.23  0.77  0.44  1.0
  Mn  Mn7  1  0.77  0.77  0.15  1.0
  Mn  Mn8  1  0.53  0.53  0.85  1.0
  Mn  Mn9  1  0.77  0.15  0.77  1.0
  Mn  Mn10  1  0.53  0.85  0.53  1.0
  Mn  Mn11  1  0.23  0.44  0.77  1.0
  Mn  Mn12  1  0.77  0.44  0.23  1.0
  Mn  Mn13  1  0.44  0.23  0.77  1.0
  Mn  Mn14  1  0.44  0.77  0.23  1.0
  Mn  Mn15  1  0.85  0.53  0.53  1.0
  Mn  Mn16  1  0.15  0.77  0.77  1.0
  Mn  Mn17  1  0.77  0.23  0.61  1.0
  Mn  Mn18  1  0.23  0.77  0.61  1.0
  Mn  Mn19  1  0.06  0.06  0.69  1.0
  Mn  Mn20  1  0.23  0.23  0.99  1.0
  Mn  Mn21  1  0.06  0.69  0.06  1.0
  Mn  Mn22  1  0.23  0.99  0.23  1.0
  Mn  Mn23  1  0.23  0.61  0.77  1.0
  Mn  Mn24  1  0.77  0.61  0.23  1.0
  Mn  Mn25  1  0.61  0.23  0.77  1.0
  Mn  Mn26  1  0.61  0.77  0.23  1.0
  Mn  Mn27  1  0.99  0.23  0.23  1.0
  Mn  Mn28  1  0.69  0.06  0.06  1.0
  Fe  Fe0  1  0.75  0.25  0.75  1.0
  Fe  Fe1  1  0.25  0.75  0.75  1.0
  Fe  Fe2  1  0.75  0.75  0.25  1.0
  Fe  Fe3  1  0.55  0.55  0.55  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0

data_Mn24Fe5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.16
_cell_length_b   12.16
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn24Fe5
_chemical_formula_sum   'Mn72 Fe15'
_cell_volume   953.01
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.03  0.44  0.2  1.0
  Mn  Mn1  18  0.09  0.38  0.15  1.0
  Mn  Mn2  9  0.08  0.16  0.15  1.0
  Mn  Mn3  9  0.09  0.54  0.61  1.0
  Mn  Mn4  9  0.2  0.41  0.56  1.0
  Mn  Mn5  9  0.21  0.11  0.64  1.0
  Fe  Fe6  9  0.01  0.5  0.25  1.0
  Fe  Fe7  3  0.0  0.0  0.0  1.0
  Fe  Fe8  3  0.0  0.0  0.55  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Fe Fe Fe Fe Fe
Mn24Fe5 crystallizes in the trigonal R3m space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 1-coordinate geometry to one Mn(3) and one Mn(4) atom. The Mn(1)-Mn(3) bond length is 1.89 Å. The Mn(1)-Mn(4) bond length is 1.20 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Mn(3) and one Fe(1) atom. The Mn(2)-Mn(3) bond length is 1.96 Å. The Mn(2)-Fe(1) bond length is 0.88 Å. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one Mn(2), two equivalent Mn(1), and one Fe(2) atom. The Mn(3)-Fe(2) bond length is 2.35 Å. In the fourth Mn site, Mn(4) is bonded in a 2-coordinate geometry to one Mn(1) and one Fe(1) atom. The Mn(4)-Fe(1) bond length is 1.08 Å. In the fifth Mn site, Mn(5) is bonded in a 2-coordinate geometry to one Mn(6) and one Fe(1) atom. The Mn(5)-Mn(6) bond length is 1.82 Å. The Mn(5)-Fe(1) bond length is 2.80 Å. In the sixth Mn site, Mn(6) is bonded in a distorted L-shaped geometry to one Mn(5) and one Fe(3) atom. The Mn(6)-Fe(3) bond length is 2.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(5), and two equivalent Mn(4) atoms. In the second Fe site, Fe(2) is bonded in a trigonal non-coplanar geometry to three equivalent Mn(3) atoms. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to three equivalent Mn(6) atoms.