The crystal structure described by MgTi(CuS)4 crystallizes in the tetragonal I-4 space group. Mg(1) is bonded to two equivalent Cu(1), four equivalent Cu(2), and four equivalent S(1) atoms to form distorted MgCu6S4 tetrahedra that share corners with four equivalent Mg(1)Cu6S4 tetrahedra, edges with four equivalent Cu(2)Mg2TiS4 tetrahedra, and faces with four equivalent Ti(1)Cu6S4 tetrahedra. Ti(1) is bonded to two equivalent Cu(2), four equivalent Cu(1), and four equivalent S(1) atoms to form distorted TiCu6S4 tetrahedra that share corners with four equivalent Ti(1)Cu6S4 tetrahedra, corners with four equivalent Cu(2)Mg2TiS4 tetrahedra, edges with two equivalent Cu(2)Mg2TiS4 tetrahedra, and faces with four equivalent Mg(1)Cu6S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent Ti(1), and four equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to two equivalent Mg(1), one Ti(1), and four equivalent S(1) atoms to form distorted CuMg2TiS4 tetrahedra that share corners with two equivalent Ti(1)Cu6S4 tetrahedra, corners with three equivalent Cu(2)Mg2TiS4 tetrahedra,  an edgeedge with one Ti(1)Cu6S4 tetrahedra, edges with two equivalent Mg(1)Cu6S4 tetrahedra, and edges with four equivalent Cu(2)Mg2TiS4 tetrahedra. S(1) is bonded in a 6-coordinate geometry to one Mg(1), one Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_MgTi(CuS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.577
_cell_length_b   5.577
_cell_length_c   6.797
_cell_angle_alpha   114.220
_cell_angle_beta   114.220
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.219
_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
  Mg  Mg0  1  0.750  0.250  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.499  0.999  0.999  1.0
  Cu  Cu3  1  0.001  0.501  0.001  1.0
  Cu  Cu4  1  0.256  0.256  0.511  1.0
  Cu  Cu5  1  0.744  0.744  0.489  1.0
  S  S6  1  0.882  0.869  0.251  1.0
  S  S7  1  0.618  0.118  0.749  1.0
  S  S8  1  0.131  0.631  0.749  1.0
  S  S9  1  0.369  0.382  0.251  1.0
[/CIF]
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The crystal structure described by MgTi(CuS)4 crystallizes in the tetragonal I-4 space group. Mg(1) is bonded to two equivalent Cu(1), four equivalent Cu(2), and four equivalent S(1) atoms to form distorted MgCu6S4 tetrahedra that share corners with four equivalent Mg(1)Cu6S4 tetrahedra, edges with four equivalent Cu(2)Mg2TiS4 tetrahedra, and faces with four equivalent Ti(1)Cu6S4 tetrahedra. Ti(1) is bonded to two equivalent Cu(2), four equivalent Cu(1), and four equivalent S(1) atoms to form distorted TiCu6S4 tetrahedra that share corners with four equivalent Ti(1)Cu6S4 tetrahedra, corners with four equivalent Cu(2)Mg2TiS4 tetrahedra, edges with two equivalent Cu(2)Mg2TiS4 tetrahedra, and faces with four equivalent Mg(1)Cu6S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent Ti(1), and four equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to two equivalent Mg(1), one Ti(1), and four equivalent S(1) atoms to form distorted CuMg2TiS4 tetrahedra that share corners with two equivalent Ti(1)Cu6S4 tetrahedra, corners with three equivalent Cu(2)Mg2TiS4 tetrahedra,  an edgeedge with one Ti(1)Cu6S4 tetrahedra, edges with two equivalent Mg(1)Cu6S4 tetrahedra, and edges with four equivalent Cu(2)Mg2TiS4 tetrahedra. S(1) is bonded in a 6-coordinate geometry to one Mg(1), one Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_MgTi(CuS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.577
_cell_length_b   5.577
_cell_length_c   6.797
_cell_angle_alpha   114.220
_cell_angle_beta   114.220
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.219
_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
  Mg  Mg0  1  0.750  0.250  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.499  0.999  0.999  1.0
  Cu  Cu3  1  0.001  0.501  0.001  1.0
  Cu  Cu4  1  0.256  0.256  0.511  1.0
  Cu  Cu5  1  0.744  0.744  0.489  1.0
  S  S6  1  0.882  0.869  0.251  1.0
  S  S7  1  0.618  0.118  0.749  1.0
  S  S8  1  0.131  0.631  0.749  1.0
  S  S9  1  0.369  0.382  0.251  1.0
[/CIF]
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