The crystal structure described by MgIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with two equivalent In(1)S6 octahedra, corners with four equivalent In(2)S6 octahedra,  an edgeedge with one In(2)S6 octahedra, and edges with two equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 62-67°. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form InS6 octahedra that share corners with four equivalent In(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second In site, In(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form InS6 octahedra that share corners with four equivalent In(1)S6 octahedra, corners with four equivalent In(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one In(1), and two equivalent In(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one In(2), and two equivalent In(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one In(2), and two equivalent In(1) atoms to form distorted corner-sharing SMgIn3 tetrahedra. is represented by the CIF file [CIF]
data_Mg(InS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.112
_cell_length_b   7.768
_cell_length_c   6.400
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   651.883
_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  0.093  0.250  0.931  1.0
  Mg  Mg1  1  0.907  0.750  0.069  1.0
  Mg  Mg2  1  0.407  0.750  0.431  1.0
  Mg  Mg3  1  0.593  0.250  0.569  1.0
  In  In4  1  0.000  0.000  0.500  1.0
  In  In5  1  0.500  0.000  0.000  1.0
  In  In6  1  0.500  0.500  0.000  1.0
  In  In7  1  0.000  0.500  0.500  1.0
  In  In8  1  0.228  0.750  0.997  1.0
  In  In9  1  0.772  0.250  0.003  1.0
  In  In10  1  0.272  0.250  0.497  1.0
  In  In11  1  0.728  0.750  0.503  1.0
  S  S12  1  0.166  0.004  0.744  1.0
  S  S13  1  0.834  0.996  0.256  1.0
  S  S14  1  0.334  0.996  0.244  1.0
  S  S15  1  0.666  0.004  0.756  1.0
  S  S16  1  0.666  0.496  0.756  1.0
  S  S17  1  0.334  0.504  0.244  1.0
  S  S18  1  0.834  0.504  0.256  1.0
  S  S19  1  0.166  0.496  0.744  1.0
  S  S20  1  0.074  0.750  0.246  1.0
  S  S21  1  0.926  0.250  0.754  1.0
  S  S22  1  0.426  0.250  0.746  1.0
  S  S23  1  0.574  0.750  0.254  1.0
  S  S24  1  0.093  0.250  0.311  1.0
  S  S25  1  0.907  0.750  0.689  1.0
  S  S26  1  0.407  0.750  0.811  1.0
  S  S27  1  0.593  0.250  0.189  1.0
[/CIF]
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The crystal structure described by MgIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with two equivalent In(1)S6 octahedra, corners with four equivalent In(2)S6 octahedra,  an edgeedge with one In(2)S6 octahedra, and edges with two equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 62-67°. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form InS6 octahedra that share corners with four equivalent In(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second In site, In(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form InS6 octahedra that share corners with four equivalent In(1)S6 octahedra, corners with four equivalent In(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one In(1), and two equivalent In(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one In(2), and two equivalent In(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one In(2), and two equivalent In(1) atoms to form distorted corner-sharing SMgIn3 tetrahedra. is represented by the CIF file [CIF]
data_Mg(InS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.112
_cell_length_b   7.768
_cell_length_c   6.400
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   651.883
_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  0.093  0.250  0.931  1.0
  Mg  Mg1  1  0.907  0.750  0.069  1.0
  Mg  Mg2  1  0.407  0.750  0.431  1.0
  Mg  Mg3  1  0.593  0.250  0.569  1.0
  In  In4  1  0.000  0.000  0.500  1.0
  In  In5  1  0.500  0.000  0.000  1.0
  In  In6  1  0.500  0.500  0.000  1.0
  In  In7  1  0.000  0.500  0.500  1.0
  In  In8  1  0.228  0.750  0.997  1.0
  In  In9  1  0.772  0.250  0.003  1.0
  In  In10  1  0.272  0.250  0.497  1.0
  In  In11  1  0.728  0.750  0.503  1.0
  S  S12  1  0.166  0.004  0.744  1.0
  S  S13  1  0.834  0.996  0.256  1.0
  S  S14  1  0.334  0.996  0.244  1.0
  S  S15  1  0.666  0.004  0.756  1.0
  S  S16  1  0.666  0.496  0.756  1.0
  S  S17  1  0.334  0.504  0.244  1.0
  S  S18  1  0.834  0.504  0.256  1.0
  S  S19  1  0.166  0.496  0.744  1.0
  S  S20  1  0.074  0.750  0.246  1.0
  S  S21  1  0.926  0.250  0.754  1.0
  S  S22  1  0.426  0.250  0.746  1.0
  S  S23  1  0.574  0.750  0.254  1.0
  S  S24  1  0.093  0.250  0.311  1.0
  S  S25  1  0.907  0.750  0.689  1.0
  S  S26  1  0.407  0.750  0.811  1.0
  S  S27  1  0.593  0.250  0.189  1.0
[/CIF]
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