data_FeCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCo2
_chemical_formula_sum   'Fe4 Co8'
_cell_volume   139.63
_cell_formula_units_Z   4
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  Fe8  1  0.0  0.68  0.49  1.0
  Fe  Fe9  1  0.0  0.68  0.26  1.0
  Fe  Fe10  1  0.32  0.34  0.24  1.0
  Fe  Fe11  1  0.32  0.34  0.01  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.75  1.0
  Co  Co2  1  0.0  0.38  0.62  1.0
  Co  Co3  1  0.88  0.32  0.62  1.0
  Co  Co4  1  0.2  0.69  0.87  1.0
  Co  Co5  1  0.12  0.32  0.62  1.0
  Co  Co6  1  0.44  0.69  0.87  1.0
  Co  Co7  1  0.32  0.63  0.87  1.0

data_FeCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCo2
_chemical_formula_sum   'Fe4 Co8'
_cell_volume   139.63
_cell_formula_units_Z   4
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  Fe0  1  0.0  0.68  0.26  1.0
  Fe  Fe1  1  0.0  0.68  0.49  1.0
  Fe  Fe2  1  0.32  0.34  0.01  1.0
  Fe  Fe3  1  0.32  0.34  0.24  1.0
  Co  Co4  1  0.0  0.0  0.0  1.0
  Co  Co5  1  0.0  0.0  0.75  1.0
  Co  Co6  1  0.0  0.38  0.62  1.0
  Co  Co7  1  0.12  0.32  0.62  1.0
  Co  Co8  1  0.2  0.69  0.87  1.0
  Co  Co9  1  0.32  0.63  0.87  1.0
  Co  Co10  1  0.44  0.69  0.87  1.0
  Co  Co11  1  0.88  0.32  0.62  1.0

Fe Fe Fe Fe Co Co Co Co Co Co Co Co
Fe Fe Fe Fe Co Co Co Co Co Co Co Co 0 6 o o o 0 7 - o o 0 1 o o o 2 3 o o o 3 4 o o o 3 11 o o - 3 10 o o - 4 5 o o - 5 9 o o o 5 6 o o o 5 7 - o o 6 7 - o o 6 9 o o o 8 11 o o o 10 11 o o o 
FeCo2 crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Fe(2), one Co(2), one Co(3), and one Co(4) atom. The Fe(1)-Fe(2) bond length is 1.75 Å. The Fe(1)-Co(2) bond length is 2.45 Å. The Fe(1)-Co(3) bond length is 1.69 Å. The Fe(1)-Co(4) bond length is 1.75 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Fe(1) and one Co(1) atom. The Fe(2)-Co(1) bond length is 2.45 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Fe(4) atom. The Fe(3)-Fe(4) bond length is 1.75 Å. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one Fe(3), one Co(1), one Co(2), one Co(7), and one Co(8) atom. The Fe(4)-Co(1) bond length is 1.53 Å. The Fe(4)-Co(2) bond length is 2.47 Å. The Fe(4)-Co(7) bond length is 1.75 Å. The Fe(4)-Co(8) bond length is 1.69 Å. There are eight inequivalent Co sites. In the first Co site, Co(1) is bonded in a 1-coordinate geometry to one Fe(2), one Fe(4), and one Co(2) atom. The Co(1)-Co(2) bond length is 1.88 Å. In the second Co site, Co(2) is bonded in a 7-coordinate geometry to one Fe(1), one Fe(4), one Co(1), one Co(4), one Co(5), one Co(6), and one Co(7) atom. The Co(2)-Co(4) bond length is 2.07 Å. The Co(2)-Co(5) bond length is 2.25 Å. The Co(2)-Co(6) bond length is 1.62 Å. The Co(2)-Co(7) bond length is 2.44 Å. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to one Fe(1), one Co(4), and one Co(6) atom. The Co(3)-Co(4) bond length is 0.49 Å. The Co(3)-Co(6) bond length is 0.73 Å. In the fourth Co site, Co(4) is bonded in a single-bond geometry to one Fe(1), one Co(2), and one Co(3) atom. In the fifth Co site, Co(5) is bonded in a single-bond geometry to one Co(2) and one Co(8) atom. The Co(5)-Co(8) bond length is 0.73 Å. In the sixth Co site, Co(6) is bonded in a distorted single-bond geometry to one Co(2) and one Co(3) atom. In the seventh Co site, Co(7) is bonded in a single-bond geometry to one Fe(4), one Co(2), and one Co(8) atom. The Co(7)-Co(8) bond length is 0.49 Å. In the eighth Co site, Co(8) is bonded in a 2-coordinate geometry to one Fe(4), one Co(5), and one Co(7) atom.