The structure described by MgFe4(PS)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one Fe(2), one Fe(4), one P(1), one P(3), one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one P(1), one P(2), one P(4), one S(1), one S(2), and one S(4) atom to form FeP3S3 octahedra that share  a cornercorner with one P(2)Fe3S tetrahedra,  a cornercorner with one P(4)Fe3S tetrahedra,  a cornercorner with one S(2)MgFe3P trigonal bipyramid,  a cornercorner with one S(4)MgFe3P trigonal bipyramid, and edges with two equivalent Fe(3)P3S3 octahedra. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Mg(1), one P(1), one P(2), one P(3), one S(1), one S(2), and one S(3) atom. In the third Fe site, Fe(3) is bonded to one P(2), one P(3), one P(4), one S(2), one S(3), and one S(4) atom to form FeP3S3 octahedra that share  a cornercorner with one P(2)Fe3S tetrahedra,  a cornercorner with one P(4)Fe3S tetrahedra,  a cornercorner with one S(2)MgFe3P trigonal bipyramid,  a cornercorner with one S(4)MgFe3P trigonal bipyramid, and edges with two equivalent Fe(1)P3S3 octahedra. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one Mg(1), one P(1), one P(3), one P(4), one S(1), one S(3), and one S(4) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second P site, P(2) is bonded to one Fe(1), one Fe(2), one Fe(3), and one S(2) atom to form PFe3S tetrahedra that share  a cornercorner with one Fe(1)P3S3 octahedra,  a cornercorner with one Fe(3)P3S3 octahedra, corners with two equivalent S(4)MgFe3P trigonal bipyramids, corners with three equivalent S(2)MgFe3P trigonal bipyramids, and  an edgeedge with one P(4)Fe3S tetrahedra. The corner-sharing octahedral tilt angles range from 70-75°. In the third P site, P(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth P site, P(4) is bonded to one Fe(1), one Fe(3), one Fe(4), and one S(4) atom to form PFe3S tetrahedra that share  a cornercorner with one Fe(1)P3S3 octahedra,  a cornercorner with one Fe(3)P3S3 octahedra, corners with two equivalent S(2)MgFe3P trigonal bipyramids, corners with three equivalent S(4)MgFe3P trigonal bipyramids, and  an edgeedge with one P(2)Fe3S tetrahedra. The corner-sharing octahedral tilt angles range from 70-75°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second S site, S(2) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one P(2) atom to form distorted SMgFe3P trigonal bipyramids that share  a cornercorner with one Fe(1)P3S3 octahedra,  a cornercorner with one Fe(3)P3S3 octahedra, corners with two equivalent P(4)Fe3S tetrahedra, corners with three equivalent P(2)Fe3S tetrahedra,  a cornercorner with one S(4)MgFe3P trigonal bipyramid, and  an edgeedge with one S(4)MgFe3P trigonal bipyramid. The corner-sharing octahedral tilt angles range from 72-73°. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth S site, S(4) is bonded to one Mg(1), one Fe(1), one Fe(3), one Fe(4), and one P(4) atom to form distorted SMgFe3P trigonal bipyramids that share  a cornercorner with one Fe(1)P3S3 octahedra,  a cornercorner with one Fe(3)P3S3 octahedra, corners with two equivalent P(2)Fe3S tetrahedra, corners with three equivalent P(4)Fe3S tetrahedra,  a cornercorner with one S(2)MgFe3P trigonal bipyramid, and  an edgeedge with one S(2)MgFe3P trigonal bipyramid. The corner-sharing octahedral tilt angles range from 72-73°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(PS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   5.956
_cell_length_c   5.874
_cell_angle_alpha   109.694
_cell_angle_beta   91.493
_cell_angle_gamma   89.162
_symmetry_Int_Tables_number   1
_cell_volume   183.329
_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  0.010  0.502  0.006  1.0
  Fe  Fe1  1  0.502  0.787  0.284  1.0
  Fe  Fe2  1  0.002  0.249  0.251  1.0
  Fe  Fe3  1  0.516  0.211  0.721  1.0
  Fe  Fe4  1  0.016  0.749  0.755  1.0
  P  P5  1  0.169  0.904  0.140  1.0
  P  P6  1  0.656  0.150  0.352  1.0
  P  P7  1  0.853  0.097  0.861  1.0
  P  P8  1  0.362  0.848  0.654  1.0
  S  S9  1  0.860  0.660  0.388  1.0
  S  S10  1  0.392  0.355  0.152  1.0
  S  S11  1  0.154  0.333  0.620  1.0
  S  S12  1  0.626  0.642  0.853  1.0
[/CIF]
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The structure described by MgFe4(PS)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one Fe(2), one Fe(4), one P(1), one P(3), one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one P(1), one P(2), one P(4), one S(1), one S(2), and one S(4) atom to form FeP3S3 octahedra that share  a cornercorner with one P(2)Fe3S tetrahedra,  a cornercorner with one P(4)Fe3S tetrahedra,  a cornercorner with one S(2)MgFe3P trigonal bipyramid,  a cornercorner with one S(4)MgFe3P trigonal bipyramid, and edges with two equivalent Fe(3)P3S3 octahedra. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Mg(1), one P(1), one P(2), one P(3), one S(1), one S(2), and one S(3) atom. In the third Fe site, Fe(3) is bonded to one P(2), one P(3), one P(4), one S(2), one S(3), and one S(4) atom to form FeP3S3 octahedra that share  a cornercorner with one P(2)Fe3S tetrahedra,  a cornercorner with one P(4)Fe3S tetrahedra,  a cornercorner with one S(2)MgFe3P trigonal bipyramid,  a cornercorner with one S(4)MgFe3P trigonal bipyramid, and edges with two equivalent Fe(1)P3S3 octahedra. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one Mg(1), one P(1), one P(3), one P(4), one S(1), one S(3), and one S(4) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second P site, P(2) is bonded to one Fe(1), one Fe(2), one Fe(3), and one S(2) atom to form PFe3S tetrahedra that share  a cornercorner with one Fe(1)P3S3 octahedra,  a cornercorner with one Fe(3)P3S3 octahedra, corners with two equivalent S(4)MgFe3P trigonal bipyramids, corners with three equivalent S(2)MgFe3P trigonal bipyramids, and  an edgeedge with one P(4)Fe3S tetrahedra. The corner-sharing octahedral tilt angles range from 70-75°. In the third P site, P(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth P site, P(4) is bonded to one Fe(1), one Fe(3), one Fe(4), and one S(4) atom to form PFe3S tetrahedra that share  a cornercorner with one Fe(1)P3S3 octahedra,  a cornercorner with one Fe(3)P3S3 octahedra, corners with two equivalent S(2)MgFe3P trigonal bipyramids, corners with three equivalent S(4)MgFe3P trigonal bipyramids, and  an edgeedge with one P(2)Fe3S tetrahedra. The corner-sharing octahedral tilt angles range from 70-75°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second S site, S(2) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one P(2) atom to form distorted SMgFe3P trigonal bipyramids that share  a cornercorner with one Fe(1)P3S3 octahedra,  a cornercorner with one Fe(3)P3S3 octahedra, corners with two equivalent P(4)Fe3S tetrahedra, corners with three equivalent P(2)Fe3S tetrahedra,  a cornercorner with one S(4)MgFe3P trigonal bipyramid, and  an edgeedge with one S(4)MgFe3P trigonal bipyramid. The corner-sharing octahedral tilt angles range from 72-73°. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth S site, S(4) is bonded to one Mg(1), one Fe(1), one Fe(3), one Fe(4), and one P(4) atom to form distorted SMgFe3P trigonal bipyramids that share  a cornercorner with one Fe(1)P3S3 octahedra,  a cornercorner with one Fe(3)P3S3 octahedra, corners with two equivalent P(2)Fe3S tetrahedra, corners with three equivalent P(4)Fe3S tetrahedra,  a cornercorner with one S(2)MgFe3P trigonal bipyramid, and  an edgeedge with one S(2)MgFe3P trigonal bipyramid. The corner-sharing octahedral tilt angles range from 72-73°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(PS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   5.956
_cell_length_c   5.874
_cell_angle_alpha   109.694
_cell_angle_beta   91.493
_cell_angle_gamma   89.162
_symmetry_Int_Tables_number   1
_cell_volume   183.329
_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  0.010  0.502  0.006  1.0
  Fe  Fe1  1  0.502  0.787  0.284  1.0
  Fe  Fe2  1  0.002  0.249  0.251  1.0
  Fe  Fe3  1  0.516  0.211  0.721  1.0
  Fe  Fe4  1  0.016  0.749  0.755  1.0
  P  P5  1  0.169  0.904  0.140  1.0
  P  P6  1  0.656  0.150  0.352  1.0
  P  P7  1  0.853  0.097  0.861  1.0
  P  P8  1  0.362  0.848  0.654  1.0
  S  S9  1  0.860  0.660  0.388  1.0
  S  S10  1  0.392  0.355  0.152  1.0
  S  S11  1  0.154  0.333  0.620  1.0
  S  S12  1  0.626  0.642  0.853  1.0
[/CIF]
.