data_Mn4FeCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4FeCo
_chemical_formula_sum   'Mn4 Fe1 Co1'
_cell_volume   66.49
_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  Mn2  1  0.02  0.02  0.41  1.0
  Mn  Mn3  1  0.02  0.41  0.02  1.0
  Mn  Mn4  1  0.41  0.02  0.02  1.0
  Mn  Mn5  1  0.41  0.41  0.41  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.82  0.82  0.82  1.0

data_Mn4FeCo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4FeCo
_chemical_formula_sum   'Mn12 Fe3 Co3'
_cell_volume   199.48
_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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.07  0.54  0.52  1.0
  Mn  Mn1  3  0.0  0.0  0.59  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Co  Co3  3  0.0  0.0  0.18  1.0

Mn Mn Mn Mn Fe Co
Mn4FeCo crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 1-coordinate geometry to two equivalent Mn(2), one Fe(1), and one Co(1) atom. Both Mn(1)-Mn(2) bond lengths are 2.42 Å. The Mn(1)-Fe(1) bond length is 1.96 Å. The Mn(1)-Co(1) bond length is 1.59 Å. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to six equivalent Mn(1) and three equivalent Fe(1) atoms. All Mn(2)-Fe(1) bond lengths are 2.77 Å. Fe(1) is bonded in a 4-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and one Co(1) atom. The Fe(1)-Co(1) bond length is 1.97 Å. Co(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent Mn(1) and one Fe(1) atom.