The material structure described by BiInS3 crystallizes in the monoclinic P2_1/m space group. In(1) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form InS6 octahedra that share corners with three equivalent Bi(1)S6 octahedra, edges with three equivalent Bi(1)S6 octahedra, and edges with six equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Bi(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form BiS6 octahedra that share corners with three equivalent In(1)S6 octahedra, edges with three equivalent In(1)S6 octahedra, and edges with four equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Bi(1) atoms. In the second S site, S(2) is bonded to three equivalent In(1) and two equivalent Bi(1) atoms to form edge-sharing SIn3Bi2 square pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to three equivalent In(1) and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_InBiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.904
_cell_length_b   6.594
_cell_length_c   9.907
_cell_angle_alpha   88.603
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.967
_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  0.250  0.755  0.996  1.0
  In  In1  1  0.750  0.245  0.004  1.0
  Bi  Bi2  1  0.250  0.398  0.348  1.0
  Bi  Bi3  1  0.750  0.602  0.652  1.0
  S  S4  1  0.750  0.251  0.510  1.0
  S  S5  1  0.250  0.749  0.490  1.0
  S  S6  1  0.250  0.426  0.853  1.0
  S  S7  1  0.750  0.574  0.147  1.0
  S  S8  1  0.250  0.080  0.144  1.0
  S  S9  1  0.750  0.920  0.856  1.0
[/CIF]
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The material structure described by BiInS3 crystallizes in the monoclinic P2_1/m space group. In(1) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form InS6 octahedra that share corners with three equivalent Bi(1)S6 octahedra, edges with three equivalent Bi(1)S6 octahedra, and edges with six equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Bi(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form BiS6 octahedra that share corners with three equivalent In(1)S6 octahedra, edges with three equivalent In(1)S6 octahedra, and edges with four equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Bi(1) atoms. In the second S site, S(2) is bonded to three equivalent In(1) and two equivalent Bi(1) atoms to form edge-sharing SIn3Bi2 square pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to three equivalent In(1) and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_InBiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.904
_cell_length_b   6.594
_cell_length_c   9.907
_cell_angle_alpha   88.603
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.967
_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  0.250  0.755  0.996  1.0
  In  In1  1  0.750  0.245  0.004  1.0
  Bi  Bi2  1  0.250  0.398  0.348  1.0
  Bi  Bi3  1  0.750  0.602  0.652  1.0
  S  S4  1  0.750  0.251  0.510  1.0
  S  S5  1  0.250  0.749  0.490  1.0
  S  S6  1  0.250  0.426  0.853  1.0
  S  S7  1  0.750  0.574  0.147  1.0
  S  S8  1  0.250  0.080  0.144  1.0
  S  S9  1  0.750  0.920  0.856  1.0
[/CIF]
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