The compound described by CuCrTiS4 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(4), two equivalent S(3), and two equivalent S(8) atoms to form TiS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second Ti site, Ti(2) is bonded to one S(6), one S(7), two equivalent S(1), and two equivalent S(5) atoms to form TiS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the second Cr site, Cr(2) is bonded to one S(5), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form CrS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(6), and two equivalent S(8) atoms. There are eight inequivalent S sites. In the first S site, S(1) is bonded to one Ti(1), two equivalent Ti(2), and one Cu(1) atom to form distorted STi3Cu tetrahedra that share corners with two equivalent S(1)Ti3Cu tetrahedra,  a cornercorner with one S(4)TiCr2Cu2 trigonal bipyramid, corners with four equivalent S(5)Ti2CrCu2 trigonal bipyramids,  an edgeedge with one S(5)Ti2CrCu2 trigonal bipyramid, edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, and edges with two equivalent S(7)TiCr2Cu2 trigonal bipyramids. In the second S site, S(2) is bonded to one Cr(1), two equivalent Cr(2), and one Cu(2) atom to form SCr3Cu tetrahedra that share corners with two equivalent S(2)Cr3Cu tetrahedra,  a cornercorner with one S(3)Ti2CrCu2 trigonal bipyramid, corners with two equivalent S(5)Ti2CrCu2 trigonal bipyramids, corners with two equivalent S(7)TiCr2Cu2 trigonal bipyramids, and edges with two equivalent S(4)TiCr2Cu2 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Ti(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted STi2CrCu2 trigonal bipyramids that share  a cornercorner with one S(2)Cr3Cu tetrahedra, corners with two equivalent S(5)Ti2CrCu2 trigonal bipyramids, corners with four equivalent S(7)TiCr2Cu2 trigonal bipyramids, edges with two equivalent S(1)Ti3Cu tetrahedra,  an edgeedge with one S(5)Ti2CrCu2 trigonal bipyramid,  an edgeedge with one S(7)TiCr2Cu2 trigonal bipyramid, edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, and edges with two equivalent S(4)TiCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ti(1), two equivalent Cr(1), and two equivalent Cu(2) atoms to form distorted STiCr2Cu2 trigonal bipyramids that share  a cornercorner with one S(1)Ti3Cu tetrahedra, corners with two equivalent S(7)TiCr2Cu2 trigonal bipyramids, edges with two equivalent S(2)Cr3Cu tetrahedra,  an edgeedge with one S(7)TiCr2Cu2 trigonal bipyramid, edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, and edges with two equivalent S(4)TiCr2Cu2 trigonal bipyramids. In the fifth S site, S(5) is bonded to two equivalent Ti(2), one Cr(2), and two equivalent Cu(1) atoms to form distorted STi2CrCu2 trigonal bipyramids that share corners with two equivalent S(2)Cr3Cu tetrahedra, corners with four equivalent S(1)Ti3Cu tetrahedra, corners with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, corners with four equivalent S(7)TiCr2Cu2 trigonal bipyramids,  an edgeedge with one S(1)Ti3Cu tetrahedra,  an edgeedge with one S(3)Ti2CrCu2 trigonal bipyramid,  an edgeedge with one S(7)TiCr2Cu2 trigonal bipyramid, and edges with two equivalent S(5)Ti2CrCu2 trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Cr(2), and two equivalent Cu(2) atoms. In the seventh S site, S(7) is bonded to one Ti(2), two equivalent Cr(1), and two equivalent Cu(1) atoms to form distorted STiCr2Cu2 trigonal bipyramids that share corners with two equivalent S(2)Cr3Cu tetrahedra, corners with two equivalent S(4)TiCr2Cu2 trigonal bipyramids, corners with four equivalent S(3)Ti2CrCu2 trigonal bipyramids, corners with four equivalent S(5)Ti2CrCu2 trigonal bipyramids, edges with two equivalent S(1)Ti3Cu tetrahedra,  an edgeedge with one S(3)Ti2CrCu2 trigonal bipyramid,  an edgeedge with one S(5)Ti2CrCu2 trigonal bipyramid,  an edgeedge with one S(4)TiCr2Cu2 trigonal bipyramid, and edges with two equivalent S(7)TiCr2Cu2 trigonal bipyramids. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Cr(2), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.412
_cell_length_b   11.100
_cell_length_c   12.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   471.400
_cell_formula_units_Z   4
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  0.000  0.801  0.112  1.0
  Ti  Ti1  1  0.500  0.199  0.612  1.0
  Ti  Ti2  1  0.500  0.664  0.422  1.0
  Ti  Ti3  1  0.000  0.336  0.922  1.0
  Cr  Cr4  1  0.500  0.698  0.879  1.0
  Cr  Cr5  1  0.000  0.302  0.379  1.0
  Cr  Cr6  1  0.000  0.837  0.587  1.0
  Cr  Cr7  1  0.500  0.163  0.087  1.0
  Cu  Cu8  1  0.500  0.481  0.678  1.0
  Cu  Cu9  1  0.000  0.027  0.329  1.0
  Cu  Cu10  1  0.000  0.519  0.178  1.0
  Cu  Cu11  1  0.500  0.973  0.829  1.0
  S  S12  1  0.000  0.689  0.287  1.0
  S  S13  1  0.500  0.811  0.712  1.0
  S  S14  1  0.500  0.311  0.787  1.0
  S  S15  1  0.000  0.189  0.212  1.0
  S  S16  1  0.500  0.650  0.065  1.0
  S  S17  1  0.000  0.847  0.926  1.0
  S  S18  1  0.000  0.350  0.565  1.0
  S  S19  1  0.500  0.153  0.426  1.0
  S  S20  1  0.000  0.626  0.556  1.0
  S  S21  1  0.500  0.872  0.451  1.0
  S  S22  1  0.500  0.374  0.056  1.0
  S  S23  1  0.000  0.128  0.951  1.0
  S  S24  1  0.000  0.557  0.835  1.0
  S  S25  1  0.500  0.946  0.160  1.0
  S  S26  1  0.500  0.443  0.335  1.0
  S  S27  1  0.000  0.054  0.660  1.0
[/CIF]
.
The compound described by CuCrTiS4 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(4), two equivalent S(3), and two equivalent S(8) atoms to form TiS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second Ti site, Ti(2) is bonded to one S(6), one S(7), two equivalent S(1), and two equivalent S(5) atoms to form TiS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the second Cr site, Cr(2) is bonded to one S(5), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form CrS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(4), two equivalent S(6), and two equivalent S(8) atoms. There are eight inequivalent S sites. In the first S site, S(1) is bonded to one Ti(1), two equivalent Ti(2), and one Cu(1) atom to form distorted STi3Cu tetrahedra that share corners with two equivalent S(1)Ti3Cu tetrahedra,  a cornercorner with one S(4)TiCr2Cu2 trigonal bipyramid, corners with four equivalent S(5)Ti2CrCu2 trigonal bipyramids,  an edgeedge with one S(5)Ti2CrCu2 trigonal bipyramid, edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, and edges with two equivalent S(7)TiCr2Cu2 trigonal bipyramids. In the second S site, S(2) is bonded to one Cr(1), two equivalent Cr(2), and one Cu(2) atom to form SCr3Cu tetrahedra that share corners with two equivalent S(2)Cr3Cu tetrahedra,  a cornercorner with one S(3)Ti2CrCu2 trigonal bipyramid, corners with two equivalent S(5)Ti2CrCu2 trigonal bipyramids, corners with two equivalent S(7)TiCr2Cu2 trigonal bipyramids, and edges with two equivalent S(4)TiCr2Cu2 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Ti(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted STi2CrCu2 trigonal bipyramids that share  a cornercorner with one S(2)Cr3Cu tetrahedra, corners with two equivalent S(5)Ti2CrCu2 trigonal bipyramids, corners with four equivalent S(7)TiCr2Cu2 trigonal bipyramids, edges with two equivalent S(1)Ti3Cu tetrahedra,  an edgeedge with one S(5)Ti2CrCu2 trigonal bipyramid,  an edgeedge with one S(7)TiCr2Cu2 trigonal bipyramid, edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, and edges with two equivalent S(4)TiCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ti(1), two equivalent Cr(1), and two equivalent Cu(2) atoms to form distorted STiCr2Cu2 trigonal bipyramids that share  a cornercorner with one S(1)Ti3Cu tetrahedra, corners with two equivalent S(7)TiCr2Cu2 trigonal bipyramids, edges with two equivalent S(2)Cr3Cu tetrahedra,  an edgeedge with one S(7)TiCr2Cu2 trigonal bipyramid, edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, and edges with two equivalent S(4)TiCr2Cu2 trigonal bipyramids. In the fifth S site, S(5) is bonded to two equivalent Ti(2), one Cr(2), and two equivalent Cu(1) atoms to form distorted STi2CrCu2 trigonal bipyramids that share corners with two equivalent S(2)Cr3Cu tetrahedra, corners with four equivalent S(1)Ti3Cu tetrahedra, corners with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, corners with four equivalent S(7)TiCr2Cu2 trigonal bipyramids,  an edgeedge with one S(1)Ti3Cu tetrahedra,  an edgeedge with one S(3)Ti2CrCu2 trigonal bipyramid,  an edgeedge with one S(7)TiCr2Cu2 trigonal bipyramid, and edges with two equivalent S(5)Ti2CrCu2 trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Cr(2), and two equivalent Cu(2) atoms. In the seventh S site, S(7) is bonded to one Ti(2), two equivalent Cr(1), and two equivalent Cu(1) atoms to form distorted STiCr2Cu2 trigonal bipyramids that share corners with two equivalent S(2)Cr3Cu tetrahedra, corners with two equivalent S(4)TiCr2Cu2 trigonal bipyramids, corners with four equivalent S(3)Ti2CrCu2 trigonal bipyramids, corners with four equivalent S(5)Ti2CrCu2 trigonal bipyramids, edges with two equivalent S(1)Ti3Cu tetrahedra,  an edgeedge with one S(3)Ti2CrCu2 trigonal bipyramid,  an edgeedge with one S(5)Ti2CrCu2 trigonal bipyramid,  an edgeedge with one S(4)TiCr2Cu2 trigonal bipyramid, and edges with two equivalent S(7)TiCr2Cu2 trigonal bipyramids. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Cr(2), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.412
_cell_length_b   11.100
_cell_length_c   12.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   471.400
_cell_formula_units_Z   4
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  0.000  0.801  0.112  1.0
  Ti  Ti1  1  0.500  0.199  0.612  1.0
  Ti  Ti2  1  0.500  0.664  0.422  1.0
  Ti  Ti3  1  0.000  0.336  0.922  1.0
  Cr  Cr4  1  0.500  0.698  0.879  1.0
  Cr  Cr5  1  0.000  0.302  0.379  1.0
  Cr  Cr6  1  0.000  0.837  0.587  1.0
  Cr  Cr7  1  0.500  0.163  0.087  1.0
  Cu  Cu8  1  0.500  0.481  0.678  1.0
  Cu  Cu9  1  0.000  0.027  0.329  1.0
  Cu  Cu10  1  0.000  0.519  0.178  1.0
  Cu  Cu11  1  0.500  0.973  0.829  1.0
  S  S12  1  0.000  0.689  0.287  1.0
  S  S13  1  0.500  0.811  0.712  1.0
  S  S14  1  0.500  0.311  0.787  1.0
  S  S15  1  0.000  0.189  0.212  1.0
  S  S16  1  0.500  0.650  0.065  1.0
  S  S17  1  0.000  0.847  0.926  1.0
  S  S18  1  0.000  0.350  0.565  1.0
  S  S19  1  0.500  0.153  0.426  1.0
  S  S20  1  0.000  0.626  0.556  1.0
  S  S21  1  0.500  0.872  0.451  1.0
  S  S22  1  0.500  0.374  0.056  1.0
  S  S23  1  0.000  0.128  0.951  1.0
  S  S24  1  0.000  0.557  0.835  1.0
  S  S25  1  0.500  0.946  0.160  1.0
  S  S26  1  0.500  0.443  0.335  1.0
  S  S27  1  0.000  0.054  0.660  1.0
[/CIF]
.