The compound described by Mg2MoIn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mo(1)S6 octahedra and corners with nine equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. Mo(1) is bonded to six equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent In(1)S6 octahedra. In(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mo(1), and two equivalent In(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent In(1) atoms. is represented by the CIF file [CIF]
data_Mg2In3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.625
_cell_length_b   7.641
_cell_length_c   7.624
_cell_angle_alpha   60.071
_cell_angle_beta   59.999
_cell_angle_gamma   60.072
_symmetry_Int_Tables_number   1
_cell_volume   314.421
_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  0.875  0.876  0.875  1.0
  Mg  Mg1  1  0.125  0.124  0.125  1.0
  In  In2  1  0.500  0.500  0.500  1.0
  In  In3  1  0.500  0.500  0.000  1.0
  In  In4  1  1.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.734  0.756  0.734  1.0
  S  S7  1  0.266  0.244  0.724  1.0
  S  S8  1  0.257  0.730  0.257  1.0
  S  S9  1  0.724  0.244  0.266  1.0
  S  S10  1  0.743  0.270  0.743  1.0
  S  S11  1  0.276  0.756  0.734  1.0
  S  S12  1  0.266  0.244  0.266  1.0
  S  S13  1  0.734  0.756  0.276  1.0
[/CIF]
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The compound described by Mg2MoIn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mo(1)S6 octahedra and corners with nine equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. Mo(1) is bonded to six equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent In(1)S6 octahedra. In(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mo(1), and two equivalent In(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent In(1) atoms. is represented by the CIF file [CIF]
data_Mg2In3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.625
_cell_length_b   7.641
_cell_length_c   7.624
_cell_angle_alpha   60.071
_cell_angle_beta   59.999
_cell_angle_gamma   60.072
_symmetry_Int_Tables_number   1
_cell_volume   314.421
_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  0.875  0.876  0.875  1.0
  Mg  Mg1  1  0.125  0.124  0.125  1.0
  In  In2  1  0.500  0.500  0.500  1.0
  In  In3  1  0.500  0.500  0.000  1.0
  In  In4  1  1.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.734  0.756  0.734  1.0
  S  S7  1  0.266  0.244  0.724  1.0
  S  S8  1  0.257  0.730  0.257  1.0
  S  S9  1  0.724  0.244  0.266  1.0
  S  S10  1  0.743  0.270  0.743  1.0
  S  S11  1  0.276  0.756  0.734  1.0
  S  S12  1  0.266  0.244  0.266  1.0
  S  S13  1  0.734  0.756  0.276  1.0
[/CIF]
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