The material described by MgFe4(PS)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one Fe(1), one Fe(3), one P(1), one P(2), one P(3), one P(4), one S(2), and one S(4) atom to form distorted MgFe2P4S2 hexagonal bipyramids that share corners with two equivalent S(1)Fe3P tetrahedra, corners with two equivalent S(3)Fe3P tetrahedra,  a cornercorner with one P(1)MgFe3S trigonal bipyramid,  a cornercorner with one P(3)MgFe3S trigonal bipyramid, edges with two equivalent Fe(2)P3S3 octahedra, and edges with two equivalent Fe(4)P3S3 octahedra. 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 P(1), one P(2), one P(4), one S(1), one S(2), and one S(4) atom. In the second Fe site, Fe(2) is bonded to one P(1), one P(2), one P(3), one S(1), one S(2), and one S(3) atom to form FeP3S3 octahedra that share  a cornercorner with one S(1)Fe3P tetrahedra,  a cornercorner with one S(3)Fe3P tetrahedra,  a cornercorner with one P(1)MgFe3S trigonal bipyramid,  a cornercorner with one P(3)MgFe3S trigonal bipyramid, edges with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids, and edges with two equivalent Fe(4)P3S3 octahedra. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Mg(1), one P(2), one P(3), one P(4), one S(2), one S(3), and one S(4) atom. In the fourth Fe site, Fe(4) is bonded to one P(1), one P(3), one P(4), one S(1), one S(3), and one S(4) atom to form FeP3S3 octahedra that share  a cornercorner with one S(1)Fe3P tetrahedra,  a cornercorner with one S(3)Fe3P tetrahedra,  a cornercorner with one P(1)MgFe3S trigonal bipyramid,  a cornercorner with one P(3)MgFe3S trigonal bipyramid, edges with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids, and edges with two equivalent Fe(2)P3S3 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(4), and one S(1) atom to form distorted PMgFe3S trigonal bipyramids that share  a cornercorner with one Mg(1)Fe2P4S2 hexagonal bipyramid,  a cornercorner with one Fe(2)P3S3 octahedra,  a cornercorner with one Fe(4)P3S3 octahedra, corners with two equivalent S(3)Fe3P tetrahedra, corners with three equivalent S(1)Fe3P tetrahedra,  a cornercorner with one P(3)MgFe3S trigonal bipyramid, and  an edgeedge with one P(3)MgFe3S trigonal bipyramid. The corner-sharing octahedral tilt angles range from 69-72°. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third P site, P(3) is bonded to one Mg(1), one Fe(2), one Fe(3), one Fe(4), and one S(3) atom to form distorted PMgFe3S trigonal bipyramids that share  a cornercorner with one Mg(1)Fe2P4S2 hexagonal bipyramid,  a cornercorner with one Fe(2)P3S3 octahedra,  a cornercorner with one Fe(4)P3S3 octahedra, corners with two equivalent S(1)Fe3P tetrahedra, corners with three equivalent S(3)Fe3P tetrahedra,  a cornercorner with one P(1)MgFe3S trigonal bipyramid, and  an edgeedge with one P(1)MgFe3S trigonal bipyramid. The corner-sharing octahedral tilt angles range from 69-72°. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), one Fe(4), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), one Fe(2), one Fe(4), and one P(1) atom to form SFe3P tetrahedra that share corners with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids,  a cornercorner with one Fe(2)P3S3 octahedra,  a cornercorner with one Fe(4)P3S3 octahedra, corners with two equivalent P(3)MgFe3S trigonal bipyramids, corners with three equivalent P(1)MgFe3S trigonal bipyramids, and  an edgeedge with one S(3)Fe3P tetrahedra. The corner-sharing octahedral tilt angles range from 71-74°. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third S site, S(3) is bonded to one Fe(2), one Fe(3), one Fe(4), and one P(3) atom to form SFe3P tetrahedra that share corners with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids,  a cornercorner with one Fe(2)P3S3 octahedra,  a cornercorner with one Fe(4)P3S3 octahedra, corners with two equivalent P(1)MgFe3S trigonal bipyramids, corners with three equivalent P(3)MgFe3S trigonal bipyramids, and  an edgeedge with one S(1)Fe3P tetrahedra. The corner-sharing octahedral tilt angles range from 70-73°. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), one Fe(4), and one P(4) atom. is represented by the CIF file [CIF]
data_MgFe4(PS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.561
_cell_length_b   5.827
_cell_length_c   5.879
_cell_angle_alpha   108.739
_cell_angle_beta   90.377
_cell_angle_gamma   90.364
_symmetry_Int_Tables_number   1
_cell_volume   180.398
_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  0.533  0.998  0.011  1.0
  Fe  Fe1  1  0.515  0.744  0.255  1.0
  Fe  Fe2  1  0.013  0.265  0.286  1.0
  Fe  Fe3  1  0.528  0.242  0.759  1.0
  Fe  Fe4  1  0.029  0.719  0.725  1.0
  P  P5  1  0.131  0.850  0.147  1.0
  P  P6  1  0.679  0.133  0.412  1.0
  P  P7  1  0.918  0.135  0.862  1.0
  P  P8  1  0.371  0.846  0.609  1.0
  S  S9  1  0.882  0.649  0.340  1.0
  S  S10  1  0.373  0.377  0.177  1.0
  S  S11  1  0.162  0.336  0.670  1.0
  S  S12  1  0.664  0.610  0.829  1.0
[/CIF]
.
The material described by MgFe4(PS)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one Fe(1), one Fe(3), one P(1), one P(2), one P(3), one P(4), one S(2), and one S(4) atom to form distorted MgFe2P4S2 hexagonal bipyramids that share corners with two equivalent S(1)Fe3P tetrahedra, corners with two equivalent S(3)Fe3P tetrahedra,  a cornercorner with one P(1)MgFe3S trigonal bipyramid,  a cornercorner with one P(3)MgFe3S trigonal bipyramid, edges with two equivalent Fe(2)P3S3 octahedra, and edges with two equivalent Fe(4)P3S3 octahedra. 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 P(1), one P(2), one P(4), one S(1), one S(2), and one S(4) atom. In the second Fe site, Fe(2) is bonded to one P(1), one P(2), one P(3), one S(1), one S(2), and one S(3) atom to form FeP3S3 octahedra that share  a cornercorner with one S(1)Fe3P tetrahedra,  a cornercorner with one S(3)Fe3P tetrahedra,  a cornercorner with one P(1)MgFe3S trigonal bipyramid,  a cornercorner with one P(3)MgFe3S trigonal bipyramid, edges with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids, and edges with two equivalent Fe(4)P3S3 octahedra. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Mg(1), one P(2), one P(3), one P(4), one S(2), one S(3), and one S(4) atom. In the fourth Fe site, Fe(4) is bonded to one P(1), one P(3), one P(4), one S(1), one S(3), and one S(4) atom to form FeP3S3 octahedra that share  a cornercorner with one S(1)Fe3P tetrahedra,  a cornercorner with one S(3)Fe3P tetrahedra,  a cornercorner with one P(1)MgFe3S trigonal bipyramid,  a cornercorner with one P(3)MgFe3S trigonal bipyramid, edges with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids, and edges with two equivalent Fe(2)P3S3 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(4), and one S(1) atom to form distorted PMgFe3S trigonal bipyramids that share  a cornercorner with one Mg(1)Fe2P4S2 hexagonal bipyramid,  a cornercorner with one Fe(2)P3S3 octahedra,  a cornercorner with one Fe(4)P3S3 octahedra, corners with two equivalent S(3)Fe3P tetrahedra, corners with three equivalent S(1)Fe3P tetrahedra,  a cornercorner with one P(3)MgFe3S trigonal bipyramid, and  an edgeedge with one P(3)MgFe3S trigonal bipyramid. The corner-sharing octahedral tilt angles range from 69-72°. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third P site, P(3) is bonded to one Mg(1), one Fe(2), one Fe(3), one Fe(4), and one S(3) atom to form distorted PMgFe3S trigonal bipyramids that share  a cornercorner with one Mg(1)Fe2P4S2 hexagonal bipyramid,  a cornercorner with one Fe(2)P3S3 octahedra,  a cornercorner with one Fe(4)P3S3 octahedra, corners with two equivalent S(1)Fe3P tetrahedra, corners with three equivalent S(3)Fe3P tetrahedra,  a cornercorner with one P(1)MgFe3S trigonal bipyramid, and  an edgeedge with one P(1)MgFe3S trigonal bipyramid. The corner-sharing octahedral tilt angles range from 69-72°. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), one Fe(4), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), one Fe(2), one Fe(4), and one P(1) atom to form SFe3P tetrahedra that share corners with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids,  a cornercorner with one Fe(2)P3S3 octahedra,  a cornercorner with one Fe(4)P3S3 octahedra, corners with two equivalent P(3)MgFe3S trigonal bipyramids, corners with three equivalent P(1)MgFe3S trigonal bipyramids, and  an edgeedge with one S(3)Fe3P tetrahedra. The corner-sharing octahedral tilt angles range from 71-74°. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third S site, S(3) is bonded to one Fe(2), one Fe(3), one Fe(4), and one P(3) atom to form SFe3P tetrahedra that share corners with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids,  a cornercorner with one Fe(2)P3S3 octahedra,  a cornercorner with one Fe(4)P3S3 octahedra, corners with two equivalent P(1)MgFe3S trigonal bipyramids, corners with three equivalent P(3)MgFe3S trigonal bipyramids, and  an edgeedge with one S(1)Fe3P tetrahedra. The corner-sharing octahedral tilt angles range from 70-73°. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(3), one Fe(4), and one P(4) atom. is represented by the CIF file [CIF]
data_MgFe4(PS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.561
_cell_length_b   5.827
_cell_length_c   5.879
_cell_angle_alpha   108.739
_cell_angle_beta   90.377
_cell_angle_gamma   90.364
_symmetry_Int_Tables_number   1
_cell_volume   180.398
_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  0.533  0.998  0.011  1.0
  Fe  Fe1  1  0.515  0.744  0.255  1.0
  Fe  Fe2  1  0.013  0.265  0.286  1.0
  Fe  Fe3  1  0.528  0.242  0.759  1.0
  Fe  Fe4  1  0.029  0.719  0.725  1.0
  P  P5  1  0.131  0.850  0.147  1.0
  P  P6  1  0.679  0.133  0.412  1.0
  P  P7  1  0.918  0.135  0.862  1.0
  P  P8  1  0.371  0.846  0.609  1.0
  S  S9  1  0.882  0.649  0.340  1.0
  S  S10  1  0.373  0.377  0.177  1.0
  S  S11  1  0.162  0.336  0.670  1.0
  S  S12  1  0.664  0.610  0.829  1.0
[/CIF]
.