The crystal structure described by MgNi4(PS)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 11-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one P(1), one P(3), one P(4), one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) 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 second Ni site, Ni(2) 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. In the third Ni site, Ni(3) is bonded to one Mg(1), one P(1), one P(2), one P(4), one S(1), one S(2), and one S(4) atom to form distorted NiMgP3S3 pentagonal bipyramids that share corners with three equivalent Ni(4)MgP3S3 pentagonal bipyramids,  a cornercorner with one S(3)MgNi3P tetrahedra, corners with two equivalent S(4)MgNi3P tetrahedra,  a cornercorner with one P(2)Ni3S trigonal pyramid,  an edgeedge with one Ni(4)MgP3S3 pentagonal bipyramid, and  an edgeedge with one S(1)MgNi3P tetrahedra. In the fourth Ni site, Ni(4) is bonded to one Mg(1), one P(1), one P(2), one P(3), one S(1), one S(2), and one S(3) atom to form distorted NiMgP3S3 pentagonal bipyramids that share corners with three equivalent Ni(3)MgP3S3 pentagonal bipyramids,  a cornercorner with one S(4)MgNi3P tetrahedra, corners with two equivalent S(1)MgNi3P tetrahedra,  a cornercorner with one P(2)Ni3S trigonal pyramid,  an edgeedge with one Ni(3)MgP3S3 pentagonal bipyramid, and  an edgeedge with one S(3)MgNi3P tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(2), one Ni(3), one Ni(4), and one S(1) atom. In the second P site, P(2) is bonded to one Ni(1), one Ni(3), one Ni(4), and one S(2) atom to form PNi3S trigonal pyramids that share  a cornercorner with one Ni(3)MgP3S3 pentagonal bipyramid,  a cornercorner with one Ni(4)MgP3S3 pentagonal bipyramid, corners with two equivalent S(1)MgNi3P tetrahedra, corners with two equivalent S(3)MgNi3P tetrahedra, and corners with two equivalent S(4)MgNi3P tetrahedra. In the third P site, P(3) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(1), one Ni(2), one Ni(4), and one S(3) atom. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(1), one Ni(2), one Ni(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ni(2), one Ni(3), one Ni(4), and one P(1) atom to form distorted SMgNi3P tetrahedra that share corners with two equivalent Ni(4)MgP3S3 pentagonal bipyramids, corners with three equivalent S(3)MgNi3P tetrahedra, corners with three equivalent S(4)MgNi3P tetrahedra, corners with two equivalent P(2)Ni3S trigonal pyramids, and  an edgeedge with one Ni(3)MgP3S3 pentagonal bipyramid. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(1), one Ni(3), one Ni(4), and one P(2) atom. In the third S site, S(3) is bonded to one Mg(1), one Ni(1), one Ni(2), one Ni(4), and one P(3) atom to form distorted SMgNi3P tetrahedra that share  a cornercorner with one Ni(3)MgP3S3 pentagonal bipyramid, corners with three equivalent S(1)MgNi3P tetrahedra, corners with three equivalent S(4)MgNi3P tetrahedra, corners with two equivalent P(2)Ni3S trigonal pyramids, and  an edgeedge with one Ni(4)MgP3S3 pentagonal bipyramid. In the fourth S site, S(4) is bonded to one Mg(1), one Ni(1), one Ni(2), one Ni(3), and one P(4) atom to form distorted SMgNi3P tetrahedra that share  a cornercorner with one Ni(4)MgP3S3 pentagonal bipyramid, corners with two equivalent Ni(3)MgP3S3 pentagonal bipyramids, corners with three equivalent S(1)MgNi3P tetrahedra, corners with three equivalent S(3)MgNi3P tetrahedra, and corners with two equivalent P(2)Ni3S trigonal pyramids. is represented by the CIF file [CIF]
data_MgNi4(PS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.823
_cell_length_b   5.763
_cell_length_c   5.789
_cell_angle_alpha   91.264
_cell_angle_beta   91.261
_cell_angle_gamma   88.826
_symmetry_Int_Tables_number   1
_cell_volume   194.132
_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  0.290  0.782  0.710  1.0
  Ni  Ni1  1  0.991  0.007  0.003  1.0
  Ni  Ni2  1  0.522  0.021  0.480  1.0
  Ni  Ni3  1  0.513  0.496  0.009  1.0
  Ni  Ni4  1  0.996  0.490  0.488  1.0
  P  P5  1  0.646  0.599  0.596  1.0
  P  P6  1  0.868  0.366  0.132  1.0
  P  P7  1  0.098  0.904  0.357  1.0
  P  P8  1  0.405  0.143  0.897  1.0
  S  S9  1  0.398  0.398  0.394  1.0
  S  S10  1  0.068  0.576  0.932  1.0
  S  S11  1  0.899  0.106  0.603  1.0
  S  S12  1  0.604  0.897  0.101  1.0
[/CIF]
.
The crystal structure described by MgNi4(PS)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 11-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one P(1), one P(3), one P(4), one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) 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 second Ni site, Ni(2) 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. In the third Ni site, Ni(3) is bonded to one Mg(1), one P(1), one P(2), one P(4), one S(1), one S(2), and one S(4) atom to form distorted NiMgP3S3 pentagonal bipyramids that share corners with three equivalent Ni(4)MgP3S3 pentagonal bipyramids,  a cornercorner with one S(3)MgNi3P tetrahedra, corners with two equivalent S(4)MgNi3P tetrahedra,  a cornercorner with one P(2)Ni3S trigonal pyramid,  an edgeedge with one Ni(4)MgP3S3 pentagonal bipyramid, and  an edgeedge with one S(1)MgNi3P tetrahedra. In the fourth Ni site, Ni(4) is bonded to one Mg(1), one P(1), one P(2), one P(3), one S(1), one S(2), and one S(3) atom to form distorted NiMgP3S3 pentagonal bipyramids that share corners with three equivalent Ni(3)MgP3S3 pentagonal bipyramids,  a cornercorner with one S(4)MgNi3P tetrahedra, corners with two equivalent S(1)MgNi3P tetrahedra,  a cornercorner with one P(2)Ni3S trigonal pyramid,  an edgeedge with one Ni(3)MgP3S3 pentagonal bipyramid, and  an edgeedge with one S(3)MgNi3P tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(2), one Ni(3), one Ni(4), and one S(1) atom. In the second P site, P(2) is bonded to one Ni(1), one Ni(3), one Ni(4), and one S(2) atom to form PNi3S trigonal pyramids that share  a cornercorner with one Ni(3)MgP3S3 pentagonal bipyramid,  a cornercorner with one Ni(4)MgP3S3 pentagonal bipyramid, corners with two equivalent S(1)MgNi3P tetrahedra, corners with two equivalent S(3)MgNi3P tetrahedra, and corners with two equivalent S(4)MgNi3P tetrahedra. In the third P site, P(3) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(1), one Ni(2), one Ni(4), and one S(3) atom. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(1), one Ni(2), one Ni(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ni(2), one Ni(3), one Ni(4), and one P(1) atom to form distorted SMgNi3P tetrahedra that share corners with two equivalent Ni(4)MgP3S3 pentagonal bipyramids, corners with three equivalent S(3)MgNi3P tetrahedra, corners with three equivalent S(4)MgNi3P tetrahedra, corners with two equivalent P(2)Ni3S trigonal pyramids, and  an edgeedge with one Ni(3)MgP3S3 pentagonal bipyramid. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(1), one Ni(3), one Ni(4), and one P(2) atom. In the third S site, S(3) is bonded to one Mg(1), one Ni(1), one Ni(2), one Ni(4), and one P(3) atom to form distorted SMgNi3P tetrahedra that share  a cornercorner with one Ni(3)MgP3S3 pentagonal bipyramid, corners with three equivalent S(1)MgNi3P tetrahedra, corners with three equivalent S(4)MgNi3P tetrahedra, corners with two equivalent P(2)Ni3S trigonal pyramids, and  an edgeedge with one Ni(4)MgP3S3 pentagonal bipyramid. In the fourth S site, S(4) is bonded to one Mg(1), one Ni(1), one Ni(2), one Ni(3), and one P(4) atom to form distorted SMgNi3P tetrahedra that share  a cornercorner with one Ni(4)MgP3S3 pentagonal bipyramid, corners with two equivalent Ni(3)MgP3S3 pentagonal bipyramids, corners with three equivalent S(1)MgNi3P tetrahedra, corners with three equivalent S(3)MgNi3P tetrahedra, and corners with two equivalent P(2)Ni3S trigonal pyramids. is represented by the CIF file [CIF]
data_MgNi4(PS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.823
_cell_length_b   5.763
_cell_length_c   5.789
_cell_angle_alpha   91.264
_cell_angle_beta   91.261
_cell_angle_gamma   88.826
_symmetry_Int_Tables_number   1
_cell_volume   194.132
_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  0.290  0.782  0.710  1.0
  Ni  Ni1  1  0.991  0.007  0.003  1.0
  Ni  Ni2  1  0.522  0.021  0.480  1.0
  Ni  Ni3  1  0.513  0.496  0.009  1.0
  Ni  Ni4  1  0.996  0.490  0.488  1.0
  P  P5  1  0.646  0.599  0.596  1.0
  P  P6  1  0.868  0.366  0.132  1.0
  P  P7  1  0.098  0.904  0.357  1.0
  P  P8  1  0.405  0.143  0.897  1.0
  S  S9  1  0.398  0.398  0.394  1.0
  S  S10  1  0.068  0.576  0.932  1.0
  S  S11  1  0.899  0.106  0.603  1.0
  S  S12  1  0.604  0.897  0.101  1.0
[/CIF]
.