The crystal structure described by In(Mo3S4)2 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In(1) is bonded in a distorted body-centered cubic geometry to two equivalent S(1) and six equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one In(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_In(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.586
_cell_length_b   6.586
_cell_length_c   6.586
_cell_angle_alpha   89.991
_cell_angle_beta   89.991
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   285.718
_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
  In  In0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.776  0.585  0.440  1.0
  Mo  Mo2  1  0.440  0.776  0.585  1.0
  Mo  Mo3  1  0.585  0.440  0.776  1.0
  Mo  Mo4  1  0.224  0.415  0.560  1.0
  Mo  Mo5  1  0.560  0.224  0.415  1.0
  Mo  Mo6  1  0.415  0.560  0.224  1.0
  S  S7  1  0.760  0.760  0.760  1.0
  S  S8  1  0.240  0.240  0.240  1.0
  S  S9  1  0.264  0.620  0.872  1.0
  S  S10  1  0.872  0.264  0.620  1.0
  S  S11  1  0.620  0.872  0.264  1.0
  S  S12  1  0.736  0.380  0.128  1.0
  S  S13  1  0.128  0.736  0.380  1.0
  S  S14  1  0.380  0.128  0.736  1.0
[/CIF]
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The crystal structure described by In(Mo3S4)2 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In(1) is bonded in a distorted body-centered cubic geometry to two equivalent S(1) and six equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one In(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_In(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.586
_cell_length_b   6.586
_cell_length_c   6.586
_cell_angle_alpha   89.991
_cell_angle_beta   89.991
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   285.718
_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
  In  In0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.776  0.585  0.440  1.0
  Mo  Mo2  1  0.440  0.776  0.585  1.0
  Mo  Mo3  1  0.585  0.440  0.776  1.0
  Mo  Mo4  1  0.224  0.415  0.560  1.0
  Mo  Mo5  1  0.560  0.224  0.415  1.0
  Mo  Mo6  1  0.415  0.560  0.224  1.0
  S  S7  1  0.760  0.760  0.760  1.0
  S  S8  1  0.240  0.240  0.240  1.0
  S  S9  1  0.264  0.620  0.872  1.0
  S  S10  1  0.872  0.264  0.620  1.0
  S  S11  1  0.620  0.872  0.264  1.0
  S  S12  1  0.736  0.380  0.128  1.0
  S  S13  1  0.128  0.736  0.380  1.0
  S  S14  1  0.380  0.128  0.736  1.0
[/CIF]
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