The crystal structure described by CuCrTiS4 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(11), one S(15), one S(3), one S(5), and one S(7) atom to form TiS6 octahedra that share  a cornercorner with one Cu(3)S4 trigonal pyramid, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(4)S6 octahedra. In the second Ti site, Ti(2) is bonded to one S(1), one S(11), one S(13), one S(15), one S(5), and one S(9) atom to form TiS6 octahedra that share corners with two equivalent Cu(3)S4 trigonal pyramids, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(4)S6 octahedra. In the third Ti site, Ti(3) is bonded to one S(10), one S(12), one S(14), one S(16), one S(2), and one S(6) atom to form TiS6 octahedra that share corners with two equivalent Cu(3)S4 trigonal pyramids, edges with two equivalent Ti(4)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the fourth Ti site, Ti(4) is bonded to one S(10), one S(12), one S(14), one S(16), one S(4), and one S(8) atom to form distorted TiS6 octahedra that share  a cornercorner with one Cu(3)S4 trigonal pyramid, edges with two equivalent Ti(3)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(13), one S(3), one S(5), one S(7), and one S(9) atom to form CrS6 octahedra that share edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and  an edgeedge with one Cu(3)S4 trigonal pyramid. In the second Cr site, Cr(2) is bonded to one S(10), one S(14), one S(2), one S(4), one S(6), and one S(8) atom to form CrS6 octahedra that share edges with two equivalent Ti(3)S6 octahedra, edges with two equivalent Ti(4)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and  an edgeedge with one Cu(3)S4 trigonal pyramid. In the third Cr site, Cr(3) is bonded to one S(12), one S(16), one S(2), one S(4), one S(6), and one S(8) atom to form CrS6 octahedra that share  a cornercorner with one Cu(3)S4 trigonal pyramid, edges with two equivalent Ti(3)S6 octahedra, edges with two equivalent Ti(4)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. In the fourth Cr site, Cr(4) is bonded to one S(11), one S(13), one S(15), one S(3), one S(7), and one S(9) atom to form CrS6 octahedra that share  a cornercorner with one Cu(3)S4 trigonal pyramid, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(10), one S(3), and one S(4) atom. In the second Cu site, Cu(2) is bonded in a distorted see-saw-like geometry to one S(11), one S(12), one S(7), and one S(8) atom. In the third Cu site, Cu(3) is bonded to one S(1), one S(13), one S(14), and one S(2) atom to form distorted CuS4 trigonal pyramids that share  a cornercorner with one Ti(1)S6 octahedra,  a cornercorner with one Ti(4)S6 octahedra,  a cornercorner with one Cr(3)S6 octahedra,  a cornercorner with one Cr(4)S6 octahedra, corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Ti(3)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, and  an edgeedge with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 22-69°. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one S(15), one S(16), one S(5), and one S(6) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(1), and one Cu(3) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Cr(2), one Cr(3), and one Cu(3) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(1), one Cr(4), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ti(4), one Cr(2), one Cr(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(1), and one Cu(4) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Cr(2), one Cr(3), and one Cu(4) atom. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(1), one Cr(4), and one Cu(2) atom. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Ti(4), one Cr(2), one Cr(3), and one Cu(2) atom. In the ninth S site, S(9) is bonded in a 3-coordinate geometry to one Ti(2), one Cr(1), and one Cr(4) atom. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Ti(4), one Cr(2), and one Cu(1) atom. In the eleventh S site, S(11) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(4), and one Cu(2) atom. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Ti(4), one Cr(3), and one Cu(2) atom. In the thirteenth S site, S(13) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Cr(1), one Cr(4), and one Cu(3) atom. In the fourteenth S site, S(14) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Ti(4), one Cr(2), and one Cu(3) atom. In the fifteenth S site, S(15) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(4), and one Cu(4) atom. In the sixteenth S site, S(16) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Ti(4), one Cr(3), and one Cu(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.906
_cell_length_b   7.004
_cell_length_c   12.650
_cell_angle_alpha   106.035
_cell_angle_beta   93.093
_cell_angle_gamma   89.782
_symmetry_Int_Tables_number   1
_cell_volume   502.143
_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  0.040  0.231  0.743  1.0
  Ti  Ti1  1  0.527  0.530  0.751  1.0
  Ti  Ti2  1  0.459  0.497  0.259  1.0
  Ti  Ti3  1  0.506  0.986  0.242  1.0
  Cr  Cr4  1  0.021  0.741  0.747  1.0
  Cr  Cr5  1  0.981  0.245  0.252  1.0
  Cr  Cr6  1  0.986  0.741  0.252  1.0
  Cr  Cr7  1  0.523  0.000  0.747  1.0
  Cu  Cu8  1  0.350  0.026  0.024  1.0
  Cu  Cu9  1  0.587  0.027  0.496  1.0
  Cu  Cu10  1  0.069  0.503  0.500  1.0
  Cu  Cu11  1  0.889  0.507  0.007  1.0
  S  S12  1  0.852  0.441  0.633  1.0
  S  S13  1  0.833  0.551  0.360  1.0
  S  S14  1  0.208  0.044  0.861  1.0
  S  S15  1  0.131  0.941  0.143  1.0
  S  S16  1  0.193  0.556  0.861  1.0
  S  S17  1  0.129  0.432  0.136  1.0
  S  S18  1  0.839  0.942  0.632  1.0
  S  S19  1  0.841  0.046  0.366  1.0
  S  S20  1  0.706  0.817  0.863  1.0
  S  S21  1  0.635  0.200  0.137  1.0
  S  S22  1  0.360  0.194  0.633  1.0
  S  S23  1  0.335  0.810  0.366  1.0
  S  S24  1  0.337  0.693  0.631  1.0
  S  S25  1  0.321  0.309  0.370  1.0
  S  S26  1  0.704  0.307  0.855  1.0
  S  S27  1  0.639  0.682  0.133  1.0
[/CIF]
.
The crystal structure described by CuCrTiS4 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(11), one S(15), one S(3), one S(5), and one S(7) atom to form TiS6 octahedra that share  a cornercorner with one Cu(3)S4 trigonal pyramid, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(4)S6 octahedra. In the second Ti site, Ti(2) is bonded to one S(1), one S(11), one S(13), one S(15), one S(5), and one S(9) atom to form TiS6 octahedra that share corners with two equivalent Cu(3)S4 trigonal pyramids, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(4)S6 octahedra. In the third Ti site, Ti(3) is bonded to one S(10), one S(12), one S(14), one S(16), one S(2), and one S(6) atom to form TiS6 octahedra that share corners with two equivalent Cu(3)S4 trigonal pyramids, edges with two equivalent Ti(4)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the fourth Ti site, Ti(4) is bonded to one S(10), one S(12), one S(14), one S(16), one S(4), and one S(8) atom to form distorted TiS6 octahedra that share  a cornercorner with one Cu(3)S4 trigonal pyramid, edges with two equivalent Ti(3)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(13), one S(3), one S(5), one S(7), and one S(9) atom to form CrS6 octahedra that share edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and  an edgeedge with one Cu(3)S4 trigonal pyramid. In the second Cr site, Cr(2) is bonded to one S(10), one S(14), one S(2), one S(4), one S(6), and one S(8) atom to form CrS6 octahedra that share edges with two equivalent Ti(3)S6 octahedra, edges with two equivalent Ti(4)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and  an edgeedge with one Cu(3)S4 trigonal pyramid. In the third Cr site, Cr(3) is bonded to one S(12), one S(16), one S(2), one S(4), one S(6), and one S(8) atom to form CrS6 octahedra that share  a cornercorner with one Cu(3)S4 trigonal pyramid, edges with two equivalent Ti(3)S6 octahedra, edges with two equivalent Ti(4)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. In the fourth Cr site, Cr(4) is bonded to one S(11), one S(13), one S(15), one S(3), one S(7), and one S(9) atom to form CrS6 octahedra that share  a cornercorner with one Cu(3)S4 trigonal pyramid, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(10), one S(3), and one S(4) atom. In the second Cu site, Cu(2) is bonded in a distorted see-saw-like geometry to one S(11), one S(12), one S(7), and one S(8) atom. In the third Cu site, Cu(3) is bonded to one S(1), one S(13), one S(14), and one S(2) atom to form distorted CuS4 trigonal pyramids that share  a cornercorner with one Ti(1)S6 octahedra,  a cornercorner with one Ti(4)S6 octahedra,  a cornercorner with one Cr(3)S6 octahedra,  a cornercorner with one Cr(4)S6 octahedra, corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Ti(3)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, and  an edgeedge with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 22-69°. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one S(15), one S(16), one S(5), and one S(6) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(1), and one Cu(3) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Cr(2), one Cr(3), and one Cu(3) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(1), one Cr(4), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ti(4), one Cr(2), one Cr(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(1), and one Cu(4) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Cr(2), one Cr(3), and one Cu(4) atom. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(1), one Cr(4), and one Cu(2) atom. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Ti(4), one Cr(2), one Cr(3), and one Cu(2) atom. In the ninth S site, S(9) is bonded in a 3-coordinate geometry to one Ti(2), one Cr(1), and one Cr(4) atom. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Ti(4), one Cr(2), and one Cu(1) atom. In the eleventh S site, S(11) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(4), and one Cu(2) atom. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Ti(4), one Cr(3), and one Cu(2) atom. In the thirteenth S site, S(13) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Cr(1), one Cr(4), and one Cu(3) atom. In the fourteenth S site, S(14) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Ti(4), one Cr(2), and one Cu(3) atom. In the fifteenth S site, S(15) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(4), and one Cu(4) atom. In the sixteenth S site, S(16) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Ti(4), one Cr(3), and one Cu(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.906
_cell_length_b   7.004
_cell_length_c   12.650
_cell_angle_alpha   106.035
_cell_angle_beta   93.093
_cell_angle_gamma   89.782
_symmetry_Int_Tables_number   1
_cell_volume   502.143
_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  0.040  0.231  0.743  1.0
  Ti  Ti1  1  0.527  0.530  0.751  1.0
  Ti  Ti2  1  0.459  0.497  0.259  1.0
  Ti  Ti3  1  0.506  0.986  0.242  1.0
  Cr  Cr4  1  0.021  0.741  0.747  1.0
  Cr  Cr5  1  0.981  0.245  0.252  1.0
  Cr  Cr6  1  0.986  0.741  0.252  1.0
  Cr  Cr7  1  0.523  0.000  0.747  1.0
  Cu  Cu8  1  0.350  0.026  0.024  1.0
  Cu  Cu9  1  0.587  0.027  0.496  1.0
  Cu  Cu10  1  0.069  0.503  0.500  1.0
  Cu  Cu11  1  0.889  0.507  0.007  1.0
  S  S12  1  0.852  0.441  0.633  1.0
  S  S13  1  0.833  0.551  0.360  1.0
  S  S14  1  0.208  0.044  0.861  1.0
  S  S15  1  0.131  0.941  0.143  1.0
  S  S16  1  0.193  0.556  0.861  1.0
  S  S17  1  0.129  0.432  0.136  1.0
  S  S18  1  0.839  0.942  0.632  1.0
  S  S19  1  0.841  0.046  0.366  1.0
  S  S20  1  0.706  0.817  0.863  1.0
  S  S21  1  0.635  0.200  0.137  1.0
  S  S22  1  0.360  0.194  0.633  1.0
  S  S23  1  0.335  0.810  0.366  1.0
  S  S24  1  0.337  0.693  0.631  1.0
  S  S25  1  0.321  0.309  0.370  1.0
  S  S26  1  0.704  0.307  0.855  1.0
  S  S27  1  0.639  0.682  0.133  1.0
[/CIF]
.