The crystal structure described by MgZn2(Ni2S5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 11-coordinate geometry to two equivalent Ni(1), two equivalent Ni(4), one Zn(1), two equivalent S(10), two equivalent S(2), and two equivalent S(7) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Mg(1), one S(10), one S(2), one S(4), and two equivalent S(3) atoms to form distorted NiMg2S5 trigonal bipyramids that share corners with two equivalent S(2)Mg2Zn2Ni2 octahedra, corners with two equivalent Ni(4)Mg2S5 trigonal bipyramids,  an edgeedge with one S(2)Mg2Zn2Ni2 octahedra, edges with two equivalent Ni(1)Mg2S5 trigonal bipyramids, edges with two equivalent Ni(2)S5 trigonal bipyramids, and  a faceface with one Ni(4)Mg2S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 77-78°. In the second Ni site, Ni(2) is bonded to one S(1), one S(3), one S(9), and two equivalent S(4) atoms to form NiS5 trigonal bipyramids that share  a cornercorner with one Ni(3)S5 trigonal bipyramid, corners with two equivalent Ni(2)S5 trigonal bipyramids, and edges with two equivalent Ni(1)Mg2S5 trigonal bipyramids. In the third Ni site, Ni(3) is bonded to one S(1), one S(5), one S(8), and two equivalent S(6) atoms to form NiS5 trigonal bipyramids that share  a cornercorner with one Ni(2)S5 trigonal bipyramid, corners with two equivalent Ni(3)S5 trigonal bipyramids, and edges with two equivalent Ni(4)Mg2S5 trigonal bipyramids. In the fourth Ni site, Ni(4) is bonded to two equivalent Mg(1), one S(2), one S(6), one S(7), and two equivalent S(5) atoms to form distorted NiMg2S5 trigonal bipyramids that share corners with two equivalent S(2)Mg2Zn2Ni2 octahedra, corners with two equivalent Ni(1)Mg2S5 trigonal bipyramids,  an edgeedge with one S(2)Mg2Zn2Ni2 octahedra, edges with two equivalent Ni(4)Mg2S5 trigonal bipyramids, edges with two equivalent Ni(3)S5 trigonal bipyramids, and  a faceface with one Ni(1)Mg2S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 77-78°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent S(10), two equivalent S(2), and two equivalent S(7) atoms. In the second Zn site, Zn(2) is bonded in a distorted hexagonal planar geometry to two equivalent S(1), two equivalent S(8), and two equivalent S(9) atoms. There are ten inequivalent S sites. In the first S site, S(1) is bonded to one Ni(2), one Ni(3), and two equivalent Zn(2) atoms to form corner-sharing SZn2Ni2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Mg(1), one Ni(1), one Ni(4), and two equivalent Zn(1) atoms to form distorted SMg2Zn2Ni2 octahedra that share corners with two equivalent Ni(1)Mg2S5 trigonal bipyramids, corners with two equivalent Ni(4)Mg2S5 trigonal bipyramids, edges with two equivalent S(2)Mg2Zn2Ni2 octahedra,  an edgeedge with one Ni(1)Mg2S5 trigonal bipyramid, and  an edgeedge with one Ni(4)Mg2S5 trigonal bipyramid. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Ni(2) and two equivalent Ni(1) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one Ni(3) and two equivalent Ni(4) atoms. In the sixth S site, S(6) is bonded in a distorted trigonal non-coplanar geometry to one Ni(4) and two equivalent Ni(3) atoms. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ni(4), and two equivalent Zn(1) atoms. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Ni(3), two equivalent Zn(2), and one S(9) atom. In the ninth S site, S(9) is bonded in a 4-coordinate geometry to one Ni(2), two equivalent Zn(2), and one S(8) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ni(1), and two equivalent Zn(1) atoms. is represented by the CIF file [CIF]
data_MgZn2(Ni2S5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.652
_cell_length_b   6.434
_cell_length_c   13.340
_cell_angle_alpha   90.225
_cell_angle_beta   89.458
_cell_angle_gamma   90.214
_symmetry_Int_Tables_number   1
_cell_volume   313.462
_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  0.749  0.358  0.251  1.0
  Zn  Zn1  1  0.752  0.925  0.248  1.0
  Zn  Zn2  1  0.249  0.087  0.751  1.0
  Ni  Ni3  1  0.246  0.490  0.099  1.0
  Ni  Ni4  1  0.752  0.517  0.893  1.0
  Ni  Ni5  1  0.748  0.516  0.606  1.0
  Ni  Ni6  1  0.254  0.493  0.401  1.0
  S  S7  1  0.750  0.336  0.750  1.0
  S  S8  1  0.252  0.665  0.250  1.0
  S  S9  1  0.748  0.651  0.048  1.0
  S  S10  1  0.250  0.355  0.946  1.0
  S  S11  1  0.754  0.654  0.453  1.0
  S  S12  1  0.249  0.352  0.552  1.0
  S  S13  1  0.265  0.155  0.357  1.0
  S  S14  1  0.748  0.834  0.671  1.0
  S  S15  1  0.754  0.835  0.829  1.0
  S  S16  1  0.231  0.152  0.145  1.0
[/CIF]
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The crystal structure described by MgZn2(Ni2S5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 11-coordinate geometry to two equivalent Ni(1), two equivalent Ni(4), one Zn(1), two equivalent S(10), two equivalent S(2), and two equivalent S(7) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Mg(1), one S(10), one S(2), one S(4), and two equivalent S(3) atoms to form distorted NiMg2S5 trigonal bipyramids that share corners with two equivalent S(2)Mg2Zn2Ni2 octahedra, corners with two equivalent Ni(4)Mg2S5 trigonal bipyramids,  an edgeedge with one S(2)Mg2Zn2Ni2 octahedra, edges with two equivalent Ni(1)Mg2S5 trigonal bipyramids, edges with two equivalent Ni(2)S5 trigonal bipyramids, and  a faceface with one Ni(4)Mg2S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 77-78°. In the second Ni site, Ni(2) is bonded to one S(1), one S(3), one S(9), and two equivalent S(4) atoms to form NiS5 trigonal bipyramids that share  a cornercorner with one Ni(3)S5 trigonal bipyramid, corners with two equivalent Ni(2)S5 trigonal bipyramids, and edges with two equivalent Ni(1)Mg2S5 trigonal bipyramids. In the third Ni site, Ni(3) is bonded to one S(1), one S(5), one S(8), and two equivalent S(6) atoms to form NiS5 trigonal bipyramids that share  a cornercorner with one Ni(2)S5 trigonal bipyramid, corners with two equivalent Ni(3)S5 trigonal bipyramids, and edges with two equivalent Ni(4)Mg2S5 trigonal bipyramids. In the fourth Ni site, Ni(4) is bonded to two equivalent Mg(1), one S(2), one S(6), one S(7), and two equivalent S(5) atoms to form distorted NiMg2S5 trigonal bipyramids that share corners with two equivalent S(2)Mg2Zn2Ni2 octahedra, corners with two equivalent Ni(1)Mg2S5 trigonal bipyramids,  an edgeedge with one S(2)Mg2Zn2Ni2 octahedra, edges with two equivalent Ni(4)Mg2S5 trigonal bipyramids, edges with two equivalent Ni(3)S5 trigonal bipyramids, and  a faceface with one Ni(1)Mg2S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 77-78°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent S(10), two equivalent S(2), and two equivalent S(7) atoms. In the second Zn site, Zn(2) is bonded in a distorted hexagonal planar geometry to two equivalent S(1), two equivalent S(8), and two equivalent S(9) atoms. There are ten inequivalent S sites. In the first S site, S(1) is bonded to one Ni(2), one Ni(3), and two equivalent Zn(2) atoms to form corner-sharing SZn2Ni2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Mg(1), one Ni(1), one Ni(4), and two equivalent Zn(1) atoms to form distorted SMg2Zn2Ni2 octahedra that share corners with two equivalent Ni(1)Mg2S5 trigonal bipyramids, corners with two equivalent Ni(4)Mg2S5 trigonal bipyramids, edges with two equivalent S(2)Mg2Zn2Ni2 octahedra,  an edgeedge with one Ni(1)Mg2S5 trigonal bipyramid, and  an edgeedge with one Ni(4)Mg2S5 trigonal bipyramid. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Ni(2) and two equivalent Ni(1) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one Ni(3) and two equivalent Ni(4) atoms. In the sixth S site, S(6) is bonded in a distorted trigonal non-coplanar geometry to one Ni(4) and two equivalent Ni(3) atoms. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ni(4), and two equivalent Zn(1) atoms. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Ni(3), two equivalent Zn(2), and one S(9) atom. In the ninth S site, S(9) is bonded in a 4-coordinate geometry to one Ni(2), two equivalent Zn(2), and one S(8) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ni(1), and two equivalent Zn(1) atoms. is represented by the CIF file [CIF]
data_MgZn2(Ni2S5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.652
_cell_length_b   6.434
_cell_length_c   13.340
_cell_angle_alpha   90.225
_cell_angle_beta   89.458
_cell_angle_gamma   90.214
_symmetry_Int_Tables_number   1
_cell_volume   313.462
_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  0.749  0.358  0.251  1.0
  Zn  Zn1  1  0.752  0.925  0.248  1.0
  Zn  Zn2  1  0.249  0.087  0.751  1.0
  Ni  Ni3  1  0.246  0.490  0.099  1.0
  Ni  Ni4  1  0.752  0.517  0.893  1.0
  Ni  Ni5  1  0.748  0.516  0.606  1.0
  Ni  Ni6  1  0.254  0.493  0.401  1.0
  S  S7  1  0.750  0.336  0.750  1.0
  S  S8  1  0.252  0.665  0.250  1.0
  S  S9  1  0.748  0.651  0.048  1.0
  S  S10  1  0.250  0.355  0.946  1.0
  S  S11  1  0.754  0.654  0.453  1.0
  S  S12  1  0.249  0.352  0.552  1.0
  S  S13  1  0.265  0.155  0.357  1.0
  S  S14  1  0.748  0.834  0.671  1.0
  S  S15  1  0.754  0.835  0.829  1.0
  S  S16  1  0.231  0.152  0.145  1.0
[/CIF]
.