data_BaMn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Fe
_chemical_formula_sum   'Ba1 Mn2 Fe1'
_cell_volume   76.48
_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
  Ba  Ba0  1  0.0  0.0  0.01  1.0
  Mn  Mn2  1  0.54  0.54  0.28  1.0
  Mn  Mn3  1  0.54  0.54  0.74  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_BaMn2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaMn2Fe
_chemical_formula_sum   'Ba2 Mn4 Fe2'
_cell_volume   152.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.0  0.0  0.01  1.0
  Mn  Mn1  2  0.04  0.5  0.28  1.0
  Mn  Mn2  2  0.04  0.5  0.74  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Ba Mn Mn Fe
BaMn2Fe crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to four equivalent Mn(1) and one Fe(1) atom. There are a spread of Ba(1)-Mn(1) bond distances ranging from 2.95-3.22 Å. The Ba(1)-Fe(1) bond length is 0.10 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Mn(2), and four equivalent Mn(1) atoms. The Mn(1)-Mn(2) bond length is 3.67 Å. All Mn(1)-Mn(1) bond lengths are 3.09 Å. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to one Mn(1), four equivalent Mn(2), and four equivalent Fe(1) atoms. All Mn(2)-Mn(2) bond lengths are 3.09 Å. There are a spread of Mn(2)-Fe(1) bond distances ranging from 2.88-3.15 Å. Fe(1) is bonded in a single-bond geometry to one Ba(1) and four equivalent Mn(2) atoms.