data_ScMn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2Fe
_chemical_formula_sum   'Sc1 Mn2 Fe1'
_cell_volume   53.73
_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
  Sc  Sc3  1  0.0  0.0  0.53  1.0
  Mn  Mn1  1  0.0  0.0  0.97  1.0
  Mn  Mn2  1  0.93  0.0  0.58  1.0
  Fe  Fe0  1  0.93  0.0  0.47  1.0

data_ScMn2Fe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScMn2Fe
_chemical_formula_sum   'Sc1 Mn2 Fe1'
_cell_volume   53.75
_cell_formula_units_Z   1
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
  Sc  Sc0  1  0.0  0.0  0.53  1.0
  Mn  Mn1  1  0.0  0.0  0.97  1.0
  Mn  Mn2  1  0.93  0.0  0.58  1.0
  Fe  Fe3  1  0.93  0.0  0.47  1.0

Sc Mn Mn Fe
Sc Mn Mn Fe 0 2 - o o 0 1 o o o 0 3 - o o 1 2 - o o 1 1 o + o 1 1 + o o 
ScMn2Fe crystallizes in the monoclinic Pm space group. Sc(1) is bonded in a bent 120 degrees geometry to one Mn(2) and one Fe(1) atom. The Sc(1)-Mn(2) bond length is 0.36 Å. The Sc(1)-Fe(1) bond length is 0.47 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one Mn(2), four equivalent Mn(1), and one Fe(1) atom to form a mixture of edge and corner-sharing MnMn5Fe octahedra. The corner-sharing octahedra are not tilted. The Mn(1)-Mn(2) bond length is 2.79 Å. All Mn(1)-Mn(1) bond lengths are 2.77 Å. The Mn(1)-Fe(1) bond length is 3.52 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Sc(1) and one Mn(1) atom. Fe(1) is bonded in a single-bond geometry to one Sc(1) and one Mn(1) atom.