The structure described by FeCo16NiS16 crystallizes in the tetragonal P4/mmm space group. Fe(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form FeS6 octahedra that share corners with eight equivalent Co(1)S4 tetrahedra and corners with sixteen equivalent Co(2)S4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one S(1), one S(5), and two equivalent S(4) atoms to form CoS4 tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, corners with two equivalent Co(2)S4 tetrahedra, corners with four equivalent Co(1)S4 tetrahedra, and edges with three equivalent Co(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Co site, Co(2) is bonded to one S(2), one S(5), and two equivalent S(3) atoms to form CoS4 tetrahedra that share  a cornercorner with one Ni(1)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Co(1)S4 tetrahedra, corners with four equivalent Co(2)S4 tetrahedra, and edges with three equivalent Co(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. Ni(1) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form NiS6 octahedra that share corners with eight equivalent Co(2)S4 tetrahedra and corners with sixteen equivalent Co(1)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Fe(1) and four equivalent Co(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Co(2) and one Ni(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Fe(1) and four equivalent Co(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to four equivalent Co(1) and one Ni(1) atom. In the fifth S site, S(5) is bonded in a tetrahedral geometry to two equivalent Co(1) and two equivalent Co(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeCo16NiS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.964
_cell_length_b   6.964
_cell_length_c   9.844
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   477.366
_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  0.000  0.000  0.500  1.0
  Co  Co1  1  0.253  0.000  0.873  1.0
  Co  Co2  1  0.752  0.500  0.375  1.0
  Co  Co3  1  0.500  0.248  0.625  1.0
  Co  Co4  1  0.000  0.747  0.127  1.0
  Co  Co5  1  0.500  0.752  0.625  1.0
  Co  Co6  1  0.000  0.253  0.127  1.0
  Co  Co7  1  0.747  0.000  0.873  1.0
  Co  Co8  1  0.248  0.500  0.375  1.0
  Co  Co9  1  0.747  0.000  0.127  1.0
  Co  Co10  1  0.248  0.500  0.625  1.0
  Co  Co11  1  0.500  0.752  0.375  1.0
  Co  Co12  1  0.000  0.253  0.873  1.0
  Co  Co13  1  0.500  0.248  0.375  1.0
  Co  Co14  1  0.000  0.747  0.873  1.0
  Co  Co15  1  0.253  0.000  0.127  1.0
  Co  Co16  1  0.752  0.500  0.625  1.0
  Ni  Ni17  1  0.500  0.500  0.000  1.0
  S  S18  1  0.000  0.000  0.736  1.0
  S  S19  1  0.500  0.500  0.243  1.0
  S  S20  1  0.763  0.763  0.500  1.0
  S  S21  1  0.257  0.257  0.000  1.0
  S  S22  1  0.763  0.237  0.500  1.0
  S  S23  1  0.257  0.743  0.000  1.0
  S  S24  1  0.000  0.000  0.264  1.0
  S  S25  1  0.500  0.500  0.757  1.0
  S  S26  1  0.237  0.237  0.500  1.0
  S  S27  1  0.743  0.743  0.000  1.0
  S  S28  1  0.237  0.763  0.500  1.0
  S  S29  1  0.743  0.257  0.000  1.0
  S  S30  1  0.500  0.000  0.748  1.0
  S  S31  1  0.000  0.500  0.252  1.0
  S  S32  1  0.500  0.000  0.252  1.0
  S  S33  1  0.000  0.500  0.748  1.0
[/CIF]
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The structure described by FeCo16NiS16 crystallizes in the tetragonal P4/mmm space group. Fe(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form FeS6 octahedra that share corners with eight equivalent Co(1)S4 tetrahedra and corners with sixteen equivalent Co(2)S4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one S(1), one S(5), and two equivalent S(4) atoms to form CoS4 tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, corners with two equivalent Co(2)S4 tetrahedra, corners with four equivalent Co(1)S4 tetrahedra, and edges with three equivalent Co(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Co site, Co(2) is bonded to one S(2), one S(5), and two equivalent S(3) atoms to form CoS4 tetrahedra that share  a cornercorner with one Ni(1)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Co(1)S4 tetrahedra, corners with four equivalent Co(2)S4 tetrahedra, and edges with three equivalent Co(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. Ni(1) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form NiS6 octahedra that share corners with eight equivalent Co(2)S4 tetrahedra and corners with sixteen equivalent Co(1)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Fe(1) and four equivalent Co(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Co(2) and one Ni(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Fe(1) and four equivalent Co(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to four equivalent Co(1) and one Ni(1) atom. In the fifth S site, S(5) is bonded in a tetrahedral geometry to two equivalent Co(1) and two equivalent Co(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeCo16NiS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.964
_cell_length_b   6.964
_cell_length_c   9.844
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   477.366
_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  0.000  0.000  0.500  1.0
  Co  Co1  1  0.253  0.000  0.873  1.0
  Co  Co2  1  0.752  0.500  0.375  1.0
  Co  Co3  1  0.500  0.248  0.625  1.0
  Co  Co4  1  0.000  0.747  0.127  1.0
  Co  Co5  1  0.500  0.752  0.625  1.0
  Co  Co6  1  0.000  0.253  0.127  1.0
  Co  Co7  1  0.747  0.000  0.873  1.0
  Co  Co8  1  0.248  0.500  0.375  1.0
  Co  Co9  1  0.747  0.000  0.127  1.0
  Co  Co10  1  0.248  0.500  0.625  1.0
  Co  Co11  1  0.500  0.752  0.375  1.0
  Co  Co12  1  0.000  0.253  0.873  1.0
  Co  Co13  1  0.500  0.248  0.375  1.0
  Co  Co14  1  0.000  0.747  0.873  1.0
  Co  Co15  1  0.253  0.000  0.127  1.0
  Co  Co16  1  0.752  0.500  0.625  1.0
  Ni  Ni17  1  0.500  0.500  0.000  1.0
  S  S18  1  0.000  0.000  0.736  1.0
  S  S19  1  0.500  0.500  0.243  1.0
  S  S20  1  0.763  0.763  0.500  1.0
  S  S21  1  0.257  0.257  0.000  1.0
  S  S22  1  0.763  0.237  0.500  1.0
  S  S23  1  0.257  0.743  0.000  1.0
  S  S24  1  0.000  0.000  0.264  1.0
  S  S25  1  0.500  0.500  0.757  1.0
  S  S26  1  0.237  0.237  0.500  1.0
  S  S27  1  0.743  0.743  0.000  1.0
  S  S28  1  0.237  0.763  0.500  1.0
  S  S29  1  0.743  0.257  0.000  1.0
  S  S30  1  0.500  0.000  0.748  1.0
  S  S31  1  0.000  0.500  0.252  1.0
  S  S32  1  0.500  0.000  0.252  1.0
  S  S33  1  0.000  0.500  0.748  1.0
[/CIF]
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