The material structure described by MgIn2S4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms to form distorted MgS7 pentagonal bipyramids that share corners with four equivalent In(1)S6 octahedra, corners with four equivalent In(2)S6 octahedra,  an edgeedge with one In(1)S6 octahedra, edges with four equivalent In(2)S6 octahedra, edges with two equivalent Mg(1)S7 pentagonal bipyramids, and faces with two equivalent Mg(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 10-66°. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form InS6 octahedra that share corners with three equivalent In(2)S6 octahedra, corners with four equivalent Mg(1)S7 pentagonal bipyramids, edges with two equivalent In(2)S6 octahedra, edges with four equivalent In(1)S6 octahedra, and  an edgeedge with one Mg(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 52-61°. In the second In site, In(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form InS6 octahedra that share corners with three equivalent In(1)S6 octahedra, corners with four equivalent Mg(1)S7 pentagonal bipyramids, edges with two equivalent In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with four equivalent Mg(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and two equivalent In(2) atoms to form SMg3In2 square pyramids that share corners with two equivalent S(4)Mg2In3 square pyramids, corners with six equivalent S(3)Mg2In3 trigonal bipyramids, edges with three equivalent S(4)Mg2In3 square pyramids, edges with four equivalent S(1)Mg3In2 square pyramids, and edges with two equivalent S(3)Mg2In3 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one In(2) and three equivalent In(1) atoms. In the third S site, S(3) is bonded to two equivalent Mg(1), one In(1), and two equivalent In(2) atoms to form distorted SMg2In3 trigonal bipyramids that share corners with two equivalent S(4)Mg2In3 square pyramids, corners with six equivalent S(1)Mg3In2 square pyramids, edges with two equivalent S(1)Mg3In2 square pyramids, edges with three equivalent S(4)Mg2In3 square pyramids, and edges with two equivalent S(3)Mg2In3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Mg(1), one In(2), and two equivalent In(1) atoms to form SMg2In3 square pyramids that share corners with two equivalent S(1)Mg3In2 square pyramids, corners with two equivalent S(3)Mg2In3 trigonal bipyramids, edges with two equivalent S(4)Mg2In3 square pyramids, edges with three equivalent S(1)Mg3In2 square pyramids, and edges with three equivalent S(3)Mg2In3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Mg(InS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.728
_cell_length_b   12.390
_cell_length_c   12.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   585.342
_cell_formula_units_Z   4
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  0.750  0.125  0.425  1.0
  Mg  Mg1  1  0.250  0.875  0.575  1.0
  Mg  Mg2  1  0.250  0.375  0.925  1.0
  Mg  Mg3  1  0.750  0.625  0.075  1.0
  In  In4  1  0.250  0.109  0.087  1.0
  In  In5  1  0.750  0.891  0.913  1.0
  In  In6  1  0.750  0.391  0.587  1.0
  In  In7  1  0.250  0.609  0.413  1.0
  In  In8  1  0.250  0.145  0.702  1.0
  In  In9  1  0.750  0.855  0.298  1.0
  In  In10  1  0.750  0.355  0.202  1.0
  In  In11  1  0.250  0.645  0.798  1.0
  S  S12  1  0.750  0.025  0.609  1.0
  S  S13  1  0.250  0.975  0.391  1.0
  S  S14  1  0.250  0.475  0.109  1.0
  S  S15  1  0.750  0.525  0.891  1.0
  S  S16  1  0.250  0.032  0.882  1.0
  S  S17  1  0.750  0.968  0.118  1.0
  S  S18  1  0.750  0.468  0.382  1.0
  S  S19  1  0.250  0.532  0.618  1.0
  S  S20  1  0.250  0.215  0.265  1.0
  S  S21  1  0.750  0.785  0.735  1.0
  S  S22  1  0.750  0.285  0.765  1.0
  S  S23  1  0.250  0.715  0.235  1.0
  S  S24  1  0.750  0.251  0.023  1.0
  S  S25  1  0.250  0.749  0.977  1.0
  S  S26  1  0.250  0.249  0.523  1.0
  S  S27  1  0.750  0.751  0.477  1.0
[/CIF]
.
The material structure described by MgIn2S4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms to form distorted MgS7 pentagonal bipyramids that share corners with four equivalent In(1)S6 octahedra, corners with four equivalent In(2)S6 octahedra,  an edgeedge with one In(1)S6 octahedra, edges with four equivalent In(2)S6 octahedra, edges with two equivalent Mg(1)S7 pentagonal bipyramids, and faces with two equivalent Mg(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 10-66°. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form InS6 octahedra that share corners with three equivalent In(2)S6 octahedra, corners with four equivalent Mg(1)S7 pentagonal bipyramids, edges with two equivalent In(2)S6 octahedra, edges with four equivalent In(1)S6 octahedra, and  an edgeedge with one Mg(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 52-61°. In the second In site, In(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form InS6 octahedra that share corners with three equivalent In(1)S6 octahedra, corners with four equivalent Mg(1)S7 pentagonal bipyramids, edges with two equivalent In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with four equivalent Mg(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and two equivalent In(2) atoms to form SMg3In2 square pyramids that share corners with two equivalent S(4)Mg2In3 square pyramids, corners with six equivalent S(3)Mg2In3 trigonal bipyramids, edges with three equivalent S(4)Mg2In3 square pyramids, edges with four equivalent S(1)Mg3In2 square pyramids, and edges with two equivalent S(3)Mg2In3 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one In(2) and three equivalent In(1) atoms. In the third S site, S(3) is bonded to two equivalent Mg(1), one In(1), and two equivalent In(2) atoms to form distorted SMg2In3 trigonal bipyramids that share corners with two equivalent S(4)Mg2In3 square pyramids, corners with six equivalent S(1)Mg3In2 square pyramids, edges with two equivalent S(1)Mg3In2 square pyramids, edges with three equivalent S(4)Mg2In3 square pyramids, and edges with two equivalent S(3)Mg2In3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Mg(1), one In(2), and two equivalent In(1) atoms to form SMg2In3 square pyramids that share corners with two equivalent S(1)Mg3In2 square pyramids, corners with two equivalent S(3)Mg2In3 trigonal bipyramids, edges with two equivalent S(4)Mg2In3 square pyramids, edges with three equivalent S(1)Mg3In2 square pyramids, and edges with three equivalent S(3)Mg2In3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Mg(InS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.728
_cell_length_b   12.390
_cell_length_c   12.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   585.342
_cell_formula_units_Z   4
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  0.750  0.125  0.425  1.0
  Mg  Mg1  1  0.250  0.875  0.575  1.0
  Mg  Mg2  1  0.250  0.375  0.925  1.0
  Mg  Mg3  1  0.750  0.625  0.075  1.0
  In  In4  1  0.250  0.109  0.087  1.0
  In  In5  1  0.750  0.891  0.913  1.0
  In  In6  1  0.750  0.391  0.587  1.0
  In  In7  1  0.250  0.609  0.413  1.0
  In  In8  1  0.250  0.145  0.702  1.0
  In  In9  1  0.750  0.855  0.298  1.0
  In  In10  1  0.750  0.355  0.202  1.0
  In  In11  1  0.250  0.645  0.798  1.0
  S  S12  1  0.750  0.025  0.609  1.0
  S  S13  1  0.250  0.975  0.391  1.0
  S  S14  1  0.250  0.475  0.109  1.0
  S  S15  1  0.750  0.525  0.891  1.0
  S  S16  1  0.250  0.032  0.882  1.0
  S  S17  1  0.750  0.968  0.118  1.0
  S  S18  1  0.750  0.468  0.382  1.0
  S  S19  1  0.250  0.532  0.618  1.0
  S  S20  1  0.250  0.215  0.265  1.0
  S  S21  1  0.750  0.785  0.735  1.0
  S  S22  1  0.750  0.285  0.765  1.0
  S  S23  1  0.250  0.715  0.235  1.0
  S  S24  1  0.750  0.251  0.023  1.0
  S  S25  1  0.250  0.749  0.977  1.0
  S  S26  1  0.250  0.249  0.523  1.0
  S  S27  1  0.750  0.751  0.477  1.0
[/CIF]
.