The crystal structure described by Fe(CoS)8 crystallizes in the cubic Fm-3m space group. Fe(1) is bonded to six equivalent S(2) atoms to form FeS6 octahedra that share corners with twenty-four equivalent Co(1)S4 tetrahedra. Co(1) is bonded to one S(1) and three equivalent S(2) atoms to form CoS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra, corners with six equivalent Co(1)S4 tetrahedra, and edges with three equivalent Co(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to one Fe(1) and four equivalent Co(1) atoms. In the second S site, S(1) is bonded in a tetrahedral geometry to four equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Fe(CoS)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.904
_cell_length_b   6.904
_cell_length_c   6.904
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   232.720
_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  Fe0  1  0.500  0.500  0.500  1.0
  Co  Co1  1  0.622  0.126  0.126  1.0
  Co  Co2  1  0.126  0.622  0.126  1.0
  Co  Co3  1  0.126  0.126  0.622  1.0
  Co  Co4  1  0.126  0.126  0.126  1.0
  Co  Co5  1  0.378  0.874  0.874  1.0
  Co  Co6  1  0.874  0.378  0.874  1.0
  Co  Co7  1  0.874  0.874  0.378  1.0
  Co  Co8  1  0.874  0.874  0.874  1.0
  S  S9  1  0.250  0.250  0.250  1.0
  S  S10  1  0.750  0.750  0.750  1.0
  S  S11  1  0.735  0.265  0.265  1.0
  S  S12  1  0.735  0.265  0.735  1.0
  S  S13  1  0.735  0.735  0.265  1.0
  S  S14  1  0.265  0.735  0.735  1.0
  S  S15  1  0.265  0.735  0.265  1.0
  S  S16  1  0.265  0.265  0.735  1.0
[/CIF]
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The crystal structure described by Fe(CoS)8 crystallizes in the cubic Fm-3m space group. Fe(1) is bonded to six equivalent S(2) atoms to form FeS6 octahedra that share corners with twenty-four equivalent Co(1)S4 tetrahedra. Co(1) is bonded to one S(1) and three equivalent S(2) atoms to form CoS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra, corners with six equivalent Co(1)S4 tetrahedra, and edges with three equivalent Co(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to one Fe(1) and four equivalent Co(1) atoms. In the second S site, S(1) is bonded in a tetrahedral geometry to four equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Fe(CoS)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.904
_cell_length_b   6.904
_cell_length_c   6.904
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   232.720
_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  Fe0  1  0.500  0.500  0.500  1.0
  Co  Co1  1  0.622  0.126  0.126  1.0
  Co  Co2  1  0.126  0.622  0.126  1.0
  Co  Co3  1  0.126  0.126  0.622  1.0
  Co  Co4  1  0.126  0.126  0.126  1.0
  Co  Co5  1  0.378  0.874  0.874  1.0
  Co  Co6  1  0.874  0.378  0.874  1.0
  Co  Co7  1  0.874  0.874  0.378  1.0
  Co  Co8  1  0.874  0.874  0.874  1.0
  S  S9  1  0.250  0.250  0.250  1.0
  S  S10  1  0.750  0.750  0.750  1.0
  S  S11  1  0.735  0.265  0.265  1.0
  S  S12  1  0.735  0.265  0.735  1.0
  S  S13  1  0.735  0.735  0.265  1.0
  S  S14  1  0.265  0.735  0.735  1.0
  S  S15  1  0.265  0.735  0.265  1.0
  S  S16  1  0.265  0.265  0.735  1.0
[/CIF]
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