The structure described by Ti4FeS8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with four equivalent Fe(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form TiS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Fe(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Fe(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Ti4FeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.511
_cell_length_b   6.511
_cell_length_c   8.026
_cell_angle_alpha   54.297
_cell_angle_beta   54.297
_cell_angle_gamma   62.952
_symmetry_Int_Tables_number   1
_cell_volume   220.985
_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
  Ti  Ti0  1  0.738  0.262  0.500  1.0
  Ti  Ti1  1  0.262  0.738  0.500  1.0
  Ti  Ti2  1  0.739  0.739  0.007  1.0
  Ti  Ti3  1  0.261  0.261  0.993  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.442  0.959  0.835  1.0
  S  S6  1  0.041  0.558  0.165  1.0
  S  S7  1  0.558  0.041  0.165  1.0
  S  S8  1  0.959  0.442  0.835  1.0
  S  S9  1  0.549  0.549  0.665  1.0
  S  S10  1  0.451  0.451  0.335  1.0
  S  S11  1  0.035  0.035  0.677  1.0
  S  S12  1  0.965  0.965  0.323  1.0
[/CIF]
.
The structure described by Ti4FeS8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with four equivalent Fe(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form TiS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Fe(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Fe(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Ti4FeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.511
_cell_length_b   6.511
_cell_length_c   8.026
_cell_angle_alpha   54.297
_cell_angle_beta   54.297
_cell_angle_gamma   62.952
_symmetry_Int_Tables_number   1
_cell_volume   220.985
_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
  Ti  Ti0  1  0.738  0.262  0.500  1.0
  Ti  Ti1  1  0.262  0.738  0.500  1.0
  Ti  Ti2  1  0.739  0.739  0.007  1.0
  Ti  Ti3  1  0.261  0.261  0.993  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.442  0.959  0.835  1.0
  S  S6  1  0.041  0.558  0.165  1.0
  S  S7  1  0.558  0.041  0.165  1.0
  S  S8  1  0.959  0.442  0.835  1.0
  S  S9  1  0.549  0.549  0.665  1.0
  S  S10  1  0.451  0.451  0.335  1.0
  S  S11  1  0.035  0.035  0.677  1.0
  S  S12  1  0.965  0.965  0.323  1.0
[/CIF]
.