The material described by In3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent S(1) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second In site, In(2) is bonded to six equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent In(1)S4 tetrahedra and edges with six equivalent In(2)S6 octahedra. S(1) is bonded to one In(1) and three equivalent In(2) atoms to form a mixture of distorted corner and edge-sharing SIn4 trigonal pyramids. is represented by the CIF file [CIF]
data_In3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.818
_cell_length_b   7.818
_cell_length_c   7.818
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   337.933
_cell_formula_units_Z   2
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  0.750  0.750  0.750  1.0
  In  In1  1  0.625  0.125  0.125  1.0
  In  In2  1  0.125  0.125  0.625  1.0
  In  In3  1  0.125  0.125  0.125  1.0
  In  In4  1  0.500  0.500  0.500  1.0
  In  In5  1  0.125  0.625  0.125  1.0
  S  S6  1  0.901  0.366  0.366  1.0
  S  S7  1  0.366  0.901  0.366  1.0
  S  S8  1  0.366  0.366  0.366  1.0
  S  S9  1  0.884  0.884  0.349  1.0
  S  S10  1  0.366  0.366  0.901  1.0
  S  S11  1  0.884  0.349  0.884  1.0
  S  S12  1  0.884  0.884  0.884  1.0
  S  S13  1  0.349  0.884  0.884  1.0
[/CIF]
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The material described by In3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent S(1) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second In site, In(2) is bonded to six equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent In(1)S4 tetrahedra and edges with six equivalent In(2)S6 octahedra. S(1) is bonded to one In(1) and three equivalent In(2) atoms to form a mixture of distorted corner and edge-sharing SIn4 trigonal pyramids. is represented by the CIF file [CIF]
data_In3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.818
_cell_length_b   7.818
_cell_length_c   7.818
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   337.933
_cell_formula_units_Z   2
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  0.750  0.750  0.750  1.0
  In  In1  1  0.625  0.125  0.125  1.0
  In  In2  1  0.125  0.125  0.625  1.0
  In  In3  1  0.125  0.125  0.125  1.0
  In  In4  1  0.500  0.500  0.500  1.0
  In  In5  1  0.125  0.625  0.125  1.0
  S  S6  1  0.901  0.366  0.366  1.0
  S  S7  1  0.366  0.901  0.366  1.0
  S  S8  1  0.366  0.366  0.366  1.0
  S  S9  1  0.884  0.884  0.349  1.0
  S  S10  1  0.366  0.366  0.901  1.0
  S  S11  1  0.884  0.349  0.884  1.0
  S  S12  1  0.884  0.884  0.884  1.0
  S  S13  1  0.349  0.884  0.884  1.0
[/CIF]
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