The material described by Ti4FeCoS8 crystallizes in the triclinic P-1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with two equivalent Co(1)S6 octahedra, corners with four equivalent Fe(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Ti(2)S6 octahedra, and  a faceface with one Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second Ti site, Ti(2) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with four equivalent Co(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 range from 47-50°. Fe(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form FeS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Co(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CoS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ti(2), two equivalent Ti(1), one Fe(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing STi3FeCo square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Fe(1) atom. In the third S site, S(3) is bonded to one Ti(1), two equivalent Ti(2), one Fe(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing STi3FeCo square pyramids. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Co(1) atom. is represented by the CIF card [CIF]
data_Ti4FeCoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   6.480
_cell_length_c   6.748
_cell_angle_alpha   105.077
_cell_angle_beta   89.987
_cell_angle_gamma   116.431
_symmetry_Int_Tables_number   1
_cell_volume   217.232
_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  0.737  0.990  0.373  1.0
  Ti  Ti1  1  0.263  0.010  0.627  1.0
  Ti  Ti2  1  0.737  0.989  0.871  1.0
  Ti  Ti3  1  0.263  0.011  0.129  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.955  0.736  0.306  1.0
  S  S7  1  0.443  0.729  0.058  1.0
  S  S8  1  0.955  0.733  0.811  1.0
  S  S9  1  0.445  0.731  0.558  1.0
  S  S10  1  0.045  0.267  0.189  1.0
  S  S11  1  0.557  0.271  0.942  1.0
  S  S12  1  0.045  0.264  0.694  1.0
  S  S13  1  0.555  0.269  0.442  1.0
[/CIF]
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The material described by Ti4FeCoS8 crystallizes in the triclinic P-1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with two equivalent Co(1)S6 octahedra, corners with four equivalent Fe(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Ti(2)S6 octahedra, and  a faceface with one Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second Ti site, Ti(2) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with four equivalent Co(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 range from 47-50°. Fe(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form FeS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Co(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CoS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ti(2), two equivalent Ti(1), one Fe(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing STi3FeCo square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Fe(1) atom. In the third S site, S(3) is bonded to one Ti(1), two equivalent Ti(2), one Fe(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing STi3FeCo square pyramids. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Co(1) atom. is represented by the CIF card [CIF]
data_Ti4FeCoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   6.480
_cell_length_c   6.748
_cell_angle_alpha   105.077
_cell_angle_beta   89.987
_cell_angle_gamma   116.431
_symmetry_Int_Tables_number   1
_cell_volume   217.232
_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  0.737  0.990  0.373  1.0
  Ti  Ti1  1  0.263  0.010  0.627  1.0
  Ti  Ti2  1  0.737  0.989  0.871  1.0
  Ti  Ti3  1  0.263  0.011  0.129  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.955  0.736  0.306  1.0
  S  S7  1  0.443  0.729  0.058  1.0
  S  S8  1  0.955  0.733  0.811  1.0
  S  S9  1  0.445  0.731  0.558  1.0
  S  S10  1  0.045  0.267  0.189  1.0
  S  S11  1  0.557  0.271  0.942  1.0
  S  S12  1  0.045  0.264  0.694  1.0
  S  S13  1  0.555  0.269  0.442  1.0
[/CIF]
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