The compound described by MgFe4(AsS)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one As(1), one As(3), one As(4), one S(1), and one S(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Mg(1), one As(1), one As(3), one As(4), one S(1), one S(2), and one S(3) atom. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Mg(1), one As(2), one As(3), one As(4), one S(1), one S(2), and one S(4) atom. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Mg(1), one As(1), one As(2), one As(3), one S(1), one S(3), and one S(4) atom. In the fourth Fe site, Fe(4) is bonded to one As(1), one As(2), one As(4), one S(2), one S(3), and one S(4) atom to form FeAs3S3 octahedra that share  a cornercorner with one As(2)Fe3S tetrahedra,  a cornercorner with one S(2)Fe3As tetrahedra, and  a cornercorner with one S(3)Fe3As tetrahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), one Fe(4), and one S(3) atom. In the second As site, As(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one S(4) atom to form distorted AsFe3S tetrahedra that share  a cornercorner with one Fe(4)As3S3 octahedra, corners with two equivalent S(2)Fe3As tetrahedra, and corners with two equivalent S(3)Fe3As tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the third As site, As(3) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one S(1) atom. In the fourth As site, As(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(4), and one S(2) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one As(3) atom. In the second S site, S(2) is bonded to one Fe(1), one Fe(2), one Fe(4), and one As(4) atom to form distorted SFe3As tetrahedra that share  a cornercorner with one Fe(4)As3S3 octahedra, corners with two equivalent As(2)Fe3S tetrahedra, and corners with two equivalent S(3)Fe3As tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the third S site, S(3) is bonded to one Fe(1), one Fe(3), one Fe(4), and one As(1) atom to form SFe3As tetrahedra that share  a cornercorner with one Fe(4)As3S3 octahedra, corners with two equivalent As(2)Fe3S tetrahedra, and corners with two equivalent S(2)Fe3As tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), one Fe(4), and one As(2) atom. is represented by the CIF file [CIF]
data_MgFe4(AsS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.980
_cell_length_c   5.994
_cell_angle_alpha   108.057
_cell_angle_beta   92.059
_cell_angle_gamma   88.908
_symmetry_Int_Tables_number   1
_cell_volume   199.779
_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  0.720  0.093  0.421  1.0
  Fe  Fe1  1  0.488  0.715  0.213  1.0
  Fe  Fe2  1  0.002  0.281  0.254  1.0
  Fe  Fe3  1  0.496  0.286  0.794  1.0
  Fe  Fe4  1  0.013  0.740  0.716  1.0
  As  As5  1  0.619  0.836  0.653  1.0
  As  As6  1  0.137  0.147  0.869  1.0
  As  As7  1  0.318  0.135  0.376  1.0
  As  As8  1  0.892  0.824  0.093  1.0
  S  S9  1  0.635  0.357  0.162  1.0
  S  S10  1  0.135  0.643  0.326  1.0
  S  S11  1  0.365  0.647  0.836  1.0
  S  S12  1  0.884  0.390  0.705  1.0
[/CIF]
.
The compound described by MgFe4(AsS)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one As(1), one As(3), one As(4), one S(1), and one S(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Mg(1), one As(1), one As(3), one As(4), one S(1), one S(2), and one S(3) atom. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Mg(1), one As(2), one As(3), one As(4), one S(1), one S(2), and one S(4) atom. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Mg(1), one As(1), one As(2), one As(3), one S(1), one S(3), and one S(4) atom. In the fourth Fe site, Fe(4) is bonded to one As(1), one As(2), one As(4), one S(2), one S(3), and one S(4) atom to form FeAs3S3 octahedra that share  a cornercorner with one As(2)Fe3S tetrahedra,  a cornercorner with one S(2)Fe3As tetrahedra, and  a cornercorner with one S(3)Fe3As tetrahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), one Fe(4), and one S(3) atom. In the second As site, As(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one S(4) atom to form distorted AsFe3S tetrahedra that share  a cornercorner with one Fe(4)As3S3 octahedra, corners with two equivalent S(2)Fe3As tetrahedra, and corners with two equivalent S(3)Fe3As tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the third As site, As(3) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one S(1) atom. In the fourth As site, As(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(4), and one S(2) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one As(3) atom. In the second S site, S(2) is bonded to one Fe(1), one Fe(2), one Fe(4), and one As(4) atom to form distorted SFe3As tetrahedra that share  a cornercorner with one Fe(4)As3S3 octahedra, corners with two equivalent As(2)Fe3S tetrahedra, and corners with two equivalent S(3)Fe3As tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the third S site, S(3) is bonded to one Fe(1), one Fe(3), one Fe(4), and one As(1) atom to form SFe3As tetrahedra that share  a cornercorner with one Fe(4)As3S3 octahedra, corners with two equivalent As(2)Fe3S tetrahedra, and corners with two equivalent S(2)Fe3As tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), one Fe(4), and one As(2) atom. is represented by the CIF file [CIF]
data_MgFe4(AsS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.980
_cell_length_c   5.994
_cell_angle_alpha   108.057
_cell_angle_beta   92.059
_cell_angle_gamma   88.908
_symmetry_Int_Tables_number   1
_cell_volume   199.779
_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  0.720  0.093  0.421  1.0
  Fe  Fe1  1  0.488  0.715  0.213  1.0
  Fe  Fe2  1  0.002  0.281  0.254  1.0
  Fe  Fe3  1  0.496  0.286  0.794  1.0
  Fe  Fe4  1  0.013  0.740  0.716  1.0
  As  As5  1  0.619  0.836  0.653  1.0
  As  As6  1  0.137  0.147  0.869  1.0
  As  As7  1  0.318  0.135  0.376  1.0
  As  As8  1  0.892  0.824  0.093  1.0
  S  S9  1  0.635  0.357  0.162  1.0
  S  S10  1  0.135  0.643  0.326  1.0
  S  S11  1  0.365  0.647  0.836  1.0
  S  S12  1  0.884  0.390  0.705  1.0
[/CIF]
.