data_Fe4Co3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.94
_cell_length_b   9.94
_cell_length_c   9.94
_cell_angle_alpha   163.9
_cell_angle_beta   163.9
_cell_angle_gamma   22.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4Co3
_chemical_formula_sum   'Fe4 Co3'
_cell_volume   75.51
_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
  Fe  Fe3  1  0.0  0.0  0.14  1.0
  Fe  Fe4  1  0.0  0.0  0.35  1.0
  Fe  Fe5  1  0.0  0.0  0.57  1.0
  Fe  Fe6  1  0.0  0.0  0.92  1.0
  Co  Co0  1  0.0  0.0  0.78  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.0  0.7  1.0

data_Fe4Co3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   101.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe4Co3
_chemical_formula_sum   'Fe8 Co6'
_cell_volume   151.02
_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
  Fe  Fe0  2  0.07  0.5  0.57  1.0
  Fe  Fe1  2  0.14  0.0  0.14  1.0
  Fe  Fe2  2  0.35  0.0  0.35  1.0
  Fe  Fe3  2  0.42  0.5  0.92  1.0
  Co  Co4  2  0.0  0.0  0.0  1.0
  Co  Co5  2  0.2  0.5  0.7  1.0
  Co  Co6  2  0.28  0.5  0.78  1.0

Fe Fe Fe Fe Co Co Co
Fe Fe Fe Fe Co Co Co 0 5 o o o 0 1 o o o 1 2 o o o 2 6 o o o 3 5 o o + 4 6 o o o 
Fe4Co3 crystallizes in the monoclinic Cm space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Fe(2) and one Co(2) atom. The Fe(1)-Fe(2) bond length is 2.15 Å. The Fe(1)-Co(2) bond length is 1.35 Å. In the second Fe site, Fe(2) is bonded to one Fe(1), one Fe(3), and four equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing FeFe6 octahedra. The corner-sharing octahedra are not tilted. The Fe(2)-Fe(3) bond length is 2.15 Å. All Fe(2)-Fe(2) bond lengths are 2.78 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Fe(2) and one Co(3) atom. The Fe(3)-Co(3) bond length is 1.35 Å. In the fourth Fe site, Fe(4) is bonded in a linear geometry to one Co(1) and one Co(2) atom. The Fe(4)-Co(1) bond length is 1.35 Å. The Fe(4)-Co(2) bond length is 0.80 Å. In the fifth Fe site, Fe(2) is bonded to one Fe(1), one Fe(3), and four equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing FeFe6 octahedra. The corner-sharing octahedra are not tilted. The Fe(2)-Fe(1) bond length is 2.15 Å. The Fe(2)-Fe(3) bond length is 2.15 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a linear geometry to one Fe(4) and one Co(3) atom. The Co(1)-Co(3) bond length is 0.80 Å. In the second Co site, Co(2) is bonded in a linear geometry to one Fe(1) and one Fe(4) atom. In the third Co site, Co(3) is bonded in a linear geometry to one Fe(3) and one Co(1) atom.