The crystal structure described by CuCrTiS4 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with four equivalent Cu(1)S7 pentagonal bipyramids, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cu(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 55-57°. Cr(1) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form CrS6 octahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with four equivalent Cu(1)S7 pentagonal bipyramids, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 55-57°. Cu(1) is bonded to two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms to form distorted CuS7 pentagonal bipyramids that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, edges with two equivalent Cu(1)S7 pentagonal bipyramids, and faces with two equivalent Cu(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 15-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ti(1) and three equivalent Cu(1) atoms to form STi2Cu3 square pyramids that share corners with two equivalent S(4)TiCr2Cu2 square pyramids, corners with six equivalent S(3)Ti2CrCu2 trigonal bipyramids, edges with three equivalent S(4)TiCr2Cu2 square pyramids, edges with four equivalent S(1)Ti2Cu3 square pyramids, and edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1) and three equivalent Cr(1) atoms. 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 corners with two equivalent S(4)TiCr2Cu2 square pyramids, corners with six equivalent S(1)Ti2Cu3 square pyramids, edges with two equivalent S(1)Ti2Cu3 square pyramids, edges with three equivalent S(4)TiCr2Cu2 square pyramids, and edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ti(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form STiCr2Cu2 square pyramids that share corners with two equivalent S(1)Ti2Cu3 square pyramids, corners with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, edges with two equivalent S(4)TiCr2Cu2 square pyramids, edges with three equivalent S(1)Ti2Cu3 square pyramids, and edges with three equivalent S(3)Ti2CrCu2 trigonal bipyramids. is represented by the CIF card [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.402
_cell_length_b   3.434
_cell_length_c   12.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   471.972
_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  0.147  0.250  0.706  1.0
  Ti  Ti1  1  0.853  0.750  0.294  1.0
  Ti  Ti2  1  0.353  0.750  0.206  1.0
  Ti  Ti3  1  0.647  0.250  0.794  1.0
  Cr  Cr4  1  0.113  0.250  0.072  1.0
  Cr  Cr5  1  0.887  0.750  0.928  1.0
  Cr  Cr6  1  0.387  0.750  0.572  1.0
  Cr  Cr7  1  0.613  0.250  0.428  1.0
  Cu  Cu8  1  0.123  0.750  0.423  1.0
  Cu  Cu9  1  0.877  0.250  0.577  1.0
  Cu  Cu10  1  0.377  0.250  0.923  1.0
  Cu  Cu11  1  0.623  0.750  0.077  1.0
  S  S12  1  0.034  0.750  0.612  1.0
  S  S13  1  0.966  0.250  0.388  1.0
  S  S14  1  0.466  0.250  0.112  1.0
  S  S15  1  0.534  0.750  0.888  1.0
  S  S16  1  0.029  0.250  0.883  1.0
  S  S17  1  0.971  0.750  0.117  1.0
  S  S18  1  0.471  0.750  0.383  1.0
  S  S19  1  0.529  0.250  0.617  1.0
  S  S20  1  0.209  0.250  0.253  1.0
  S  S21  1  0.791  0.750  0.747  1.0
  S  S22  1  0.291  0.750  0.753  1.0
  S  S23  1  0.709  0.250  0.247  1.0
  S  S24  1  0.247  0.750  0.025  1.0
  S  S25  1  0.753  0.250  0.975  1.0
  S  S26  1  0.253  0.250  0.525  1.0
  S  S27  1  0.747  0.750  0.475  1.0
[/CIF]
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The crystal structure described by CuCrTiS4 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with four equivalent Cu(1)S7 pentagonal bipyramids, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cu(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 55-57°. Cr(1) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form CrS6 octahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with four equivalent Cu(1)S7 pentagonal bipyramids, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 55-57°. Cu(1) is bonded to two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms to form distorted CuS7 pentagonal bipyramids that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, edges with two equivalent Cu(1)S7 pentagonal bipyramids, and faces with two equivalent Cu(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 15-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ti(1) and three equivalent Cu(1) atoms to form STi2Cu3 square pyramids that share corners with two equivalent S(4)TiCr2Cu2 square pyramids, corners with six equivalent S(3)Ti2CrCu2 trigonal bipyramids, edges with three equivalent S(4)TiCr2Cu2 square pyramids, edges with four equivalent S(1)Ti2Cu3 square pyramids, and edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1) and three equivalent Cr(1) atoms. 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 corners with two equivalent S(4)TiCr2Cu2 square pyramids, corners with six equivalent S(1)Ti2Cu3 square pyramids, edges with two equivalent S(1)Ti2Cu3 square pyramids, edges with three equivalent S(4)TiCr2Cu2 square pyramids, and edges with two equivalent S(3)Ti2CrCu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ti(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form STiCr2Cu2 square pyramids that share corners with two equivalent S(1)Ti2Cu3 square pyramids, corners with two equivalent S(3)Ti2CrCu2 trigonal bipyramids, edges with two equivalent S(4)TiCr2Cu2 square pyramids, edges with three equivalent S(1)Ti2Cu3 square pyramids, and edges with three equivalent S(3)Ti2CrCu2 trigonal bipyramids. is represented by the CIF card [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.402
_cell_length_b   3.434
_cell_length_c   12.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   471.972
_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  0.147  0.250  0.706  1.0
  Ti  Ti1  1  0.853  0.750  0.294  1.0
  Ti  Ti2  1  0.353  0.750  0.206  1.0
  Ti  Ti3  1  0.647  0.250  0.794  1.0
  Cr  Cr4  1  0.113  0.250  0.072  1.0
  Cr  Cr5  1  0.887  0.750  0.928  1.0
  Cr  Cr6  1  0.387  0.750  0.572  1.0
  Cr  Cr7  1  0.613  0.250  0.428  1.0
  Cu  Cu8  1  0.123  0.750  0.423  1.0
  Cu  Cu9  1  0.877  0.250  0.577  1.0
  Cu  Cu10  1  0.377  0.250  0.923  1.0
  Cu  Cu11  1  0.623  0.750  0.077  1.0
  S  S12  1  0.034  0.750  0.612  1.0
  S  S13  1  0.966  0.250  0.388  1.0
  S  S14  1  0.466  0.250  0.112  1.0
  S  S15  1  0.534  0.750  0.888  1.0
  S  S16  1  0.029  0.250  0.883  1.0
  S  S17  1  0.971  0.750  0.117  1.0
  S  S18  1  0.471  0.750  0.383  1.0
  S  S19  1  0.529  0.250  0.617  1.0
  S  S20  1  0.209  0.250  0.253  1.0
  S  S21  1  0.791  0.750  0.747  1.0
  S  S22  1  0.291  0.750  0.753  1.0
  S  S23  1  0.709  0.250  0.247  1.0
  S  S24  1  0.247  0.750  0.025  1.0
  S  S25  1  0.753  0.250  0.975  1.0
  S  S26  1  0.253  0.250  0.525  1.0
  S  S27  1  0.747  0.750  0.475  1.0
[/CIF]
.