The structure described by FeAsS is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form distorted FeAs3S3 octahedra that share corners with eight equivalent Fe(1)As3S3 octahedra, corners with three equivalent As(1)Fe3S tetrahedra, corners with three equivalent S(1)Fe3As tetrahedra, and edges with two equivalent Fe(1)As3S3 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. As(1) is bonded to three equivalent Fe(1) and one S(1) atom to form AsFe3S tetrahedra that share corners with three equivalent Fe(1)As3S3 octahedra, corners with four equivalent As(1)Fe3S tetrahedra, corners with nine equivalent S(1)Fe3As tetrahedra, and  an edgeedge with one As(1)Fe3S tetrahedra. The corner-sharing octahedral tilt angles range from 69-74°. S(1) is bonded to three equivalent Fe(1) and one As(1) atom to form SFe3As tetrahedra that share corners with three equivalent Fe(1)As3S3 octahedra, corners with four equivalent S(1)Fe3As tetrahedra, corners with nine equivalent As(1)Fe3S tetrahedra, and  an edgeedge with one S(1)Fe3As tetrahedra. The corner-sharing octahedral tilt angles range from 76-77°. is represented by the CIF file [CIF]
data_FeAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.639
_cell_length_b   5.693
_cell_length_c   5.712
_cell_angle_alpha   111.669
_cell_angle_beta   89.999
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   170.396
_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  0.491  0.713  0.203  1.0
  Fe  Fe1  1  0.509  0.287  0.797  1.0
  Fe  Fe2  1  0.991  0.287  0.297  1.0
  Fe  Fe3  1  0.009  0.713  0.703  1.0
  As  As4  1  0.369  0.147  0.372  1.0
  As  As5  1  0.869  0.853  0.128  1.0
  As  As6  1  0.131  0.147  0.872  1.0
  As  As7  1  0.631  0.853  0.628  1.0
  S  S8  1  0.870  0.348  0.678  1.0
  S  S9  1  0.370  0.652  0.822  1.0
  S  S10  1  0.630  0.348  0.178  1.0
  S  S11  1  0.130  0.652  0.322  1.0
[/CIF]
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The structure described by FeAsS is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form distorted FeAs3S3 octahedra that share corners with eight equivalent Fe(1)As3S3 octahedra, corners with three equivalent As(1)Fe3S tetrahedra, corners with three equivalent S(1)Fe3As tetrahedra, and edges with two equivalent Fe(1)As3S3 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. As(1) is bonded to three equivalent Fe(1) and one S(1) atom to form AsFe3S tetrahedra that share corners with three equivalent Fe(1)As3S3 octahedra, corners with four equivalent As(1)Fe3S tetrahedra, corners with nine equivalent S(1)Fe3As tetrahedra, and  an edgeedge with one As(1)Fe3S tetrahedra. The corner-sharing octahedral tilt angles range from 69-74°. S(1) is bonded to three equivalent Fe(1) and one As(1) atom to form SFe3As tetrahedra that share corners with three equivalent Fe(1)As3S3 octahedra, corners with four equivalent S(1)Fe3As tetrahedra, corners with nine equivalent As(1)Fe3S tetrahedra, and  an edgeedge with one S(1)Fe3As tetrahedra. The corner-sharing octahedral tilt angles range from 76-77°. is represented by the CIF file [CIF]
data_FeAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.639
_cell_length_b   5.693
_cell_length_c   5.712
_cell_angle_alpha   111.669
_cell_angle_beta   89.999
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   170.396
_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  0.491  0.713  0.203  1.0
  Fe  Fe1  1  0.509  0.287  0.797  1.0
  Fe  Fe2  1  0.991  0.287  0.297  1.0
  Fe  Fe3  1  0.009  0.713  0.703  1.0
  As  As4  1  0.369  0.147  0.372  1.0
  As  As5  1  0.869  0.853  0.128  1.0
  As  As6  1  0.131  0.147  0.872  1.0
  As  As7  1  0.631  0.853  0.628  1.0
  S  S8  1  0.870  0.348  0.678  1.0
  S  S9  1  0.370  0.652  0.822  1.0
  S  S10  1  0.630  0.348  0.178  1.0
  S  S11  1  0.130  0.652  0.322  1.0
[/CIF]
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