The structure described by MgFeAgS2 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent Ag(1) and three equivalent S(2) atoms. Fe(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing FeS6 octahedra. Ag(1) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one S(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Fe(1) and one Ag(1) atom to form distorted SFe3Ag tetrahedra that share corners with three equivalent S(2)Mg3Fe3 octahedra, corners with six equivalent S(1)Fe3Ag tetrahedra, and edges with three equivalent S(2)Mg3Fe3 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second S site, S(2) is bonded to three equivalent Mg(1) and three equivalent Fe(1) atoms to form SMg3Fe3 octahedra that share corners with three equivalent S(1)Fe3Ag tetrahedra, edges with six equivalent S(2)Mg3Fe3 octahedra, and edges with three equivalent S(1)Fe3Ag tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFeAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.355
_cell_length_b   3.355
_cell_length_c   9.100
_cell_angle_alpha   79.374
_cell_angle_beta   79.374
_cell_angle_gamma   59.984
_symmetry_Int_Tables_number   1
_cell_volume   86.684
_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  0.564  0.564  0.307  1.0
  Fe  Fe1  1  0.014  0.014  0.958  1.0
  Ag  Ag2  1  0.818  0.818  0.546  1.0
  S  S3  1  0.722  0.722  0.834  1.0
  S  S4  1  0.294  0.294  0.119  1.0
[/CIF]
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The structure described by MgFeAgS2 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent Ag(1) and three equivalent S(2) atoms. Fe(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing FeS6 octahedra. Ag(1) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one S(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Fe(1) and one Ag(1) atom to form distorted SFe3Ag tetrahedra that share corners with three equivalent S(2)Mg3Fe3 octahedra, corners with six equivalent S(1)Fe3Ag tetrahedra, and edges with three equivalent S(2)Mg3Fe3 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second S site, S(2) is bonded to three equivalent Mg(1) and three equivalent Fe(1) atoms to form SMg3Fe3 octahedra that share corners with three equivalent S(1)Fe3Ag tetrahedra, edges with six equivalent S(2)Mg3Fe3 octahedra, and edges with three equivalent S(1)Fe3Ag tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFeAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.355
_cell_length_b   3.355
_cell_length_c   9.100
_cell_angle_alpha   79.374
_cell_angle_beta   79.374
_cell_angle_gamma   59.984
_symmetry_Int_Tables_number   1
_cell_volume   86.684
_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  0.564  0.564  0.307  1.0
  Fe  Fe1  1  0.014  0.014  0.958  1.0
  Ag  Ag2  1  0.818  0.818  0.546  1.0
  S  S3  1  0.722  0.722  0.834  1.0
  S  S4  1  0.294  0.294  0.119  1.0
[/CIF]
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