The material described by Cu4(TiS4) crystallizes in the tetragonal I-42m space group. Ti(1) is bonded to four equivalent S(1) atoms to form distorted TiS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cu(2)S4 tetrahedra, and edges with four equivalent Cu(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with eight equivalent Cu(2)S4 tetrahedra, and edges with two equivalent Ti(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Ti(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, corners with eight equivalent Cu(1)S4 tetrahedra, and  an edgeedge with one Ti(1)S4 tetrahedra. S(1) is bonded to one Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms to form a mixture of distorted corner and edge-sharing STiCu4 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ti(CuS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.409
_cell_length_b   5.409
_cell_length_c   6.515
_cell_angle_alpha   114.526
_cell_angle_beta   114.526
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.277
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.258  0.258  0.516  1.0
  Cu  Cu4  1  0.742  0.742  0.484  1.0
  S  S5  1  0.881  0.881  0.251  1.0
  S  S6  1  0.630  0.119  0.749  1.0
  S  S7  1  0.119  0.630  0.749  1.0
  S  S8  1  0.370  0.370  0.251  1.0
[/CIF]
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The material described by Cu4(TiS4) crystallizes in the tetragonal I-42m space group. Ti(1) is bonded to four equivalent S(1) atoms to form distorted TiS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cu(2)S4 tetrahedra, and edges with four equivalent Cu(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with eight equivalent Cu(2)S4 tetrahedra, and edges with two equivalent Ti(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Ti(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, corners with eight equivalent Cu(1)S4 tetrahedra, and  an edgeedge with one Ti(1)S4 tetrahedra. S(1) is bonded to one Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms to form a mixture of distorted corner and edge-sharing STiCu4 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ti(CuS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.409
_cell_length_b   5.409
_cell_length_c   6.515
_cell_angle_alpha   114.526
_cell_angle_beta   114.526
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.277
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.258  0.258  0.516  1.0
  Cu  Cu4  1  0.742  0.742  0.484  1.0
  S  S5  1  0.881  0.881  0.251  1.0
  S  S6  1  0.630  0.119  0.749  1.0
  S  S7  1  0.119  0.630  0.749  1.0
  S  S8  1  0.370  0.370  0.251  1.0
[/CIF]
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