The structure described by MgCo2(AsS)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to two equivalent As(2), one S(1), and two equivalent S(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one As(2), two equivalent As(1), one S(1), and two equivalent S(2) atoms to form CoAs3S3 octahedra that share corners with two equivalent As(1)Co3S tetrahedra and edges with two equivalent Co(1)As3S3 octahedra. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one As(1), two equivalent As(2), and two equivalent S(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to one Co(2), two equivalent Co(1), and one S(2) atom to form AsCo3S tetrahedra that share corners with two equivalent Co(1)As3S3 octahedra and corners with two equivalent As(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the second As site, As(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Co(1), and two equivalent Co(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), and two equivalent Co(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Co(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo2(AsS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.280
_cell_length_b   5.105
_cell_length_c   6.924
_cell_angle_alpha   105.703
_cell_angle_beta   90.006
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   111.615
_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
  Mg  Mg0  1  0.750  0.606  0.876  1.0
  Co  Co1  1  0.750  0.724  0.470  1.0
  Co  Co2  1  0.250  0.135  0.052  1.0
  As  As3  1  0.250  0.983  0.351  1.0
  As  As4  1  0.750  0.061  0.782  1.0
  S  S5  1  0.750  0.433  0.169  1.0
  S  S6  1  0.250  0.475  0.573  1.0
[/CIF]
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The structure described by MgCo2(AsS)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to two equivalent As(2), one S(1), and two equivalent S(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one As(2), two equivalent As(1), one S(1), and two equivalent S(2) atoms to form CoAs3S3 octahedra that share corners with two equivalent As(1)Co3S tetrahedra and edges with two equivalent Co(1)As3S3 octahedra. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one As(1), two equivalent As(2), and two equivalent S(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to one Co(2), two equivalent Co(1), and one S(2) atom to form AsCo3S tetrahedra that share corners with two equivalent Co(1)As3S3 octahedra and corners with two equivalent As(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the second As site, As(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Co(1), and two equivalent Co(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), and two equivalent Co(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Co(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo2(AsS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.280
_cell_length_b   5.105
_cell_length_c   6.924
_cell_angle_alpha   105.703
_cell_angle_beta   90.006
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   111.615
_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
  Mg  Mg0  1  0.750  0.606  0.876  1.0
  Co  Co1  1  0.750  0.724  0.470  1.0
  Co  Co2  1  0.250  0.135  0.052  1.0
  As  As3  1  0.250  0.983  0.351  1.0
  As  As4  1  0.750  0.061  0.782  1.0
  S  S5  1  0.750  0.433  0.169  1.0
  S  S6  1  0.250  0.475  0.573  1.0
[/CIF]
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