The structure described by Mg(FeS2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra and edges with six equivalent Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra and edges with six equivalent Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. 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 Fe(1), and two equivalent Fe(2) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   6.773
_cell_length_c   6.773
_cell_angle_alpha   59.678
_cell_angle_beta   59.678
_cell_angle_gamma   59.678
_symmetry_Int_Tables_number   1
_cell_volume   218.071
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  S  S5  1  0.262  0.718  0.262  1.0
  S  S6  1  0.718  0.262  0.262  1.0
  S  S7  1  0.262  0.262  0.718  1.0
  S  S8  1  0.259  0.259  0.259  1.0
  S  S9  1  0.741  0.741  0.741  1.0
  S  S10  1  0.282  0.738  0.738  1.0
  S  S11  1  0.738  0.738  0.282  1.0
  S  S12  1  0.738  0.282  0.738  1.0
[/CIF]
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The structure described by Mg(FeS2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra and edges with six equivalent Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra and edges with six equivalent Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. 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 Fe(1), and two equivalent Fe(2) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   6.773
_cell_length_c   6.773
_cell_angle_alpha   59.678
_cell_angle_beta   59.678
_cell_angle_gamma   59.678
_symmetry_Int_Tables_number   1
_cell_volume   218.071
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  S  S5  1  0.262  0.718  0.262  1.0
  S  S6  1  0.718  0.262  0.262  1.0
  S  S7  1  0.262  0.262  0.718  1.0
  S  S8  1  0.259  0.259  0.259  1.0
  S  S9  1  0.741  0.741  0.741  1.0
  S  S10  1  0.282  0.738  0.738  1.0
  S  S11  1  0.738  0.738  0.282  1.0
  S  S12  1  0.738  0.282  0.738  1.0
[/CIF]
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