The material described by FeCoS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with four equivalent Fe(1)S6 octahedra, corners with eight equivalent Co(1)S6 octahedra, corners with two equivalent S(2)FeCo2S tetrahedra, and corners with four equivalent S(1)Fe2CoS tetrahedra. The corner-sharing octahedral tilt angles range from 63-65°. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S6 octahedra, corners with eight equivalent Fe(1)S6 octahedra, corners with two equivalent S(1)Fe2CoS tetrahedra, and corners with four equivalent S(2)FeCo2S tetrahedra. The corner-sharing octahedral tilt angles range from 64-66°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Fe(1), one Co(1), and one S(1) atom to form distorted SFe2CoS tetrahedra that share  a cornercorner with one Co(1)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, corners with seven equivalent S(1)Fe2CoS tetrahedra, and corners with eight equivalent S(2)FeCo2S tetrahedra. The corner-sharing octahedral tilt angles range from 77-80°. In the second S site, S(2) is bonded to one Fe(1), two equivalent Co(1), and one S(2) atom to form distorted SFeCo2S tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with two equivalent Co(1)S6 octahedra, corners with seven equivalent S(2)FeCo2S tetrahedra, and corners with eight equivalent S(1)Fe2CoS tetrahedra. The corner-sharing octahedral tilt angles range from 76-79°. is represented by the CIF card [CIF]
data_FeCoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.463
_cell_length_b   5.442
_cell_length_c   5.462
_cell_angle_alpha   89.798
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.392
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Co  Co2  1  0.000  0.500  0.500  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.618  0.887  0.881  1.0
  S  S5  1  0.118  0.113  0.619  1.0
  S  S6  1  0.387  0.619  0.388  1.0
  S  S7  1  0.887  0.381  0.112  1.0
  S  S8  1  0.382  0.113  0.119  1.0
  S  S9  1  0.882  0.887  0.381  1.0
  S  S10  1  0.613  0.381  0.612  1.0
  S  S11  1  0.113  0.619  0.888  1.0
[/CIF]
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The material described by FeCoS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with four equivalent Fe(1)S6 octahedra, corners with eight equivalent Co(1)S6 octahedra, corners with two equivalent S(2)FeCo2S tetrahedra, and corners with four equivalent S(1)Fe2CoS tetrahedra. The corner-sharing octahedral tilt angles range from 63-65°. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S6 octahedra, corners with eight equivalent Fe(1)S6 octahedra, corners with two equivalent S(1)Fe2CoS tetrahedra, and corners with four equivalent S(2)FeCo2S tetrahedra. The corner-sharing octahedral tilt angles range from 64-66°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Fe(1), one Co(1), and one S(1) atom to form distorted SFe2CoS tetrahedra that share  a cornercorner with one Co(1)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, corners with seven equivalent S(1)Fe2CoS tetrahedra, and corners with eight equivalent S(2)FeCo2S tetrahedra. The corner-sharing octahedral tilt angles range from 77-80°. In the second S site, S(2) is bonded to one Fe(1), two equivalent Co(1), and one S(2) atom to form distorted SFeCo2S tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with two equivalent Co(1)S6 octahedra, corners with seven equivalent S(2)FeCo2S tetrahedra, and corners with eight equivalent S(1)Fe2CoS tetrahedra. The corner-sharing octahedral tilt angles range from 76-79°. is represented by the CIF card [CIF]
data_FeCoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.463
_cell_length_b   5.442
_cell_length_c   5.462
_cell_angle_alpha   89.798
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.392
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Co  Co2  1  0.000  0.500  0.500  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.618  0.887  0.881  1.0
  S  S5  1  0.118  0.113  0.619  1.0
  S  S6  1  0.387  0.619  0.388  1.0
  S  S7  1  0.887  0.381  0.112  1.0
  S  S8  1  0.382  0.113  0.119  1.0
  S  S9  1  0.882  0.887  0.381  1.0
  S  S10  1  0.613  0.381  0.612  1.0
  S  S11  1  0.113  0.619  0.888  1.0
[/CIF]
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