The crystal structure described by CuCrTiS4 crystallizes in the monoclinic P2_1/m space group. Ti(1) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form TiS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. Cr(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form distorted CrS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-57°. Cu(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form CuS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra,  a faceface with one Ti(1)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cr(1) and one Cu(1) atom to form distorted SCr3Cu trigonal pyramids that share corners with two equivalent S(4)Ti3Cu2 trigonal bipyramids, corners with two equivalent S(1)Cr3Cu trigonal pyramids, and edges with two equivalent S(1)Cr3Cu trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Cu(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded to three equivalent Ti(1) and two equivalent Cu(1) atoms to form distorted STi3Cu2 trigonal bipyramids that share corners with two equivalent S(1)Cr3Cu trigonal pyramids and edges with four equivalent S(4)Ti3Cu2 trigonal bipyramids. is represented by the CIF card [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.387
_cell_length_b   5.767
_cell_length_c   11.498
_cell_angle_alpha   89.588
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.600
_cell_formula_units_Z   2
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  0.250  0.244  0.995  1.0
  Ti  Ti1  1  0.750  0.756  0.005  1.0
  Cr  Cr2  1  0.250  0.303  0.504  1.0
  Cr  Cr3  1  0.750  0.697  0.496  1.0
  Cu  Cu4  1  0.750  0.761  0.740  1.0
  Cu  Cu5  1  0.250  0.239  0.260  1.0
  S  S6  1  0.750  0.405  0.629  1.0
  S  S7  1  0.750  0.085  0.869  1.0
  S  S8  1  0.250  0.915  0.131  1.0
  S  S9  1  0.250  0.595  0.371  1.0
  S  S10  1  0.250  0.912  0.601  1.0
  S  S11  1  0.250  0.587  0.874  1.0
  S  S12  1  0.750  0.413  0.126  1.0
  S  S13  1  0.750  0.088  0.399  1.0
[/CIF]
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The crystal structure described by CuCrTiS4 crystallizes in the monoclinic P2_1/m space group. Ti(1) is bonded to three equivalent S(2) and three equivalent S(4) atoms to form TiS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. Cr(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form distorted CrS6 octahedra that share corners with six equivalent Cu(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-57°. Cu(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form CuS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra,  a faceface with one Ti(1)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cr(1) and one Cu(1) atom to form distorted SCr3Cu trigonal pyramids that share corners with two equivalent S(4)Ti3Cu2 trigonal bipyramids, corners with two equivalent S(1)Cr3Cu trigonal pyramids, and edges with two equivalent S(1)Cr3Cu trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Cu(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded to three equivalent Ti(1) and two equivalent Cu(1) atoms to form distorted STi3Cu2 trigonal bipyramids that share corners with two equivalent S(1)Cr3Cu trigonal pyramids and edges with four equivalent S(4)Ti3Cu2 trigonal bipyramids. is represented by the CIF card [CIF]
data_TiCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.387
_cell_length_b   5.767
_cell_length_c   11.498
_cell_angle_alpha   89.588
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.600
_cell_formula_units_Z   2
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  0.250  0.244  0.995  1.0
  Ti  Ti1  1  0.750  0.756  0.005  1.0
  Cr  Cr2  1  0.250  0.303  0.504  1.0
  Cr  Cr3  1  0.750  0.697  0.496  1.0
  Cu  Cu4  1  0.750  0.761  0.740  1.0
  Cu  Cu5  1  0.250  0.239  0.260  1.0
  S  S6  1  0.750  0.405  0.629  1.0
  S  S7  1  0.750  0.085  0.869  1.0
  S  S8  1  0.250  0.915  0.131  1.0
  S  S9  1  0.250  0.595  0.371  1.0
  S  S10  1  0.250  0.912  0.601  1.0
  S  S11  1  0.250  0.587  0.874  1.0
  S  S12  1  0.750  0.413  0.126  1.0
  S  S13  1  0.750  0.088  0.399  1.0
[/CIF]
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