The structure described by CoAsS is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent As(1) and four equivalent S(1) atoms to form CoAs2S4 octahedra that share corners with eight equivalent Co(2)As4S2 octahedra, corners with two equivalent As(1)Co3As tetrahedra, and edges with two equivalent Co(1)As2S4 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. In the second Co site, Co(2) is bonded to four equivalent As(1) and two equivalent S(1) atoms to form CoAs4S2 octahedra that share corners with eight equivalent Co(1)As2S4 octahedra, corners with four equivalent As(1)Co3As tetrahedra, and edges with two equivalent Co(2)As4S2 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. As(1) is bonded to one Co(1), two equivalent Co(2), and one As(1) atom to form distorted AsCo3As tetrahedra that share  a cornercorner with one Co(1)As2S4 octahedra, corners with two equivalent Co(2)As4S2 octahedra, corners with five equivalent As(1)Co3As tetrahedra, and  an edgeedge with one As(1)Co3As tetrahedra. The corner-sharing octahedral tilt angles range from 74-81°. S(1) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_CoAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.381
_cell_length_b   4.792
_cell_length_c   5.627
_cell_angle_alpha   94.462
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.884
_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
  Co  Co0  1  0.500  0.500  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  As  As2  1  0.500  0.709  0.136  1.0
  As  As3  1  0.500  0.291  0.864  1.0
  S  S4  1  0.000  0.226  0.360  1.0
  S  S5  1  0.000  0.774  0.640  1.0
[/CIF]
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The structure described by CoAsS is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent As(1) and four equivalent S(1) atoms to form CoAs2S4 octahedra that share corners with eight equivalent Co(2)As4S2 octahedra, corners with two equivalent As(1)Co3As tetrahedra, and edges with two equivalent Co(1)As2S4 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. In the second Co site, Co(2) is bonded to four equivalent As(1) and two equivalent S(1) atoms to form CoAs4S2 octahedra that share corners with eight equivalent Co(1)As2S4 octahedra, corners with four equivalent As(1)Co3As tetrahedra, and edges with two equivalent Co(2)As4S2 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. As(1) is bonded to one Co(1), two equivalent Co(2), and one As(1) atom to form distorted AsCo3As tetrahedra that share  a cornercorner with one Co(1)As2S4 octahedra, corners with two equivalent Co(2)As4S2 octahedra, corners with five equivalent As(1)Co3As tetrahedra, and  an edgeedge with one As(1)Co3As tetrahedra. The corner-sharing octahedral tilt angles range from 74-81°. S(1) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_CoAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.381
_cell_length_b   4.792
_cell_length_c   5.627
_cell_angle_alpha   94.462
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.884
_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
  Co  Co0  1  0.500  0.500  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  As  As2  1  0.500  0.709  0.136  1.0
  As  As3  1  0.500  0.291  0.864  1.0
  S  S4  1  0.000  0.226  0.360  1.0
  S  S5  1  0.000  0.774  0.640  1.0
[/CIF]
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