The material structure described by MgTi(CuS)4 crystallizes in the tetragonal I-42m space group. Mg(1) is bonded to two equivalent Cu(2), four equivalent Cu(1), and four equivalent S(1) atoms to form distorted MgCu6S4 tetrahedra that share corners with four equivalent Mg(1)Cu6S4 tetrahedra, corners with four equivalent Cu(2)MgS4 tetrahedra, edges with two equivalent Cu(2)MgS4 tetrahedra, and faces with four equivalent Ti(1)Cu4S4 tetrahedra. Ti(1) is bonded to four equivalent Cu(1) and four equivalent S(1) atoms to form distorted TiCu4S4 tetrahedra that share corners with four equivalent Ti(1)Cu4S4 tetrahedra, corners with four equivalent Cu(2)MgS4 tetrahedra, edges with two equivalent Cu(2)MgS4 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 8-coordinate geometry to two equivalent Mg(1), two equivalent Ti(1), and four equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to one Mg(1) and four equivalent S(1) atoms to form distorted CuMgS4 tetrahedra that share corners with two equivalent Mg(1)Cu6S4 tetrahedra, corners with two equivalent Ti(1)Cu4S4 tetrahedra, corners with five equivalent Cu(2)MgS4 tetrahedra,  an edgeedge with one Mg(1)Cu6S4 tetrahedra, and  an edgeedge with one Ti(1)Cu4S4 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 file [CIF]
data_MgTi(CuS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.519
_cell_length_b   5.519
_cell_length_c   6.836
_cell_angle_alpha   113.808
_cell_angle_beta   113.808
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.974
_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  0.500  0.500  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.252  0.252  0.505  1.0
  Cu  Cu5  1  0.748  0.748  0.495  1.0
  S  S6  1  0.885  0.885  0.261  1.0
  S  S7  1  0.624  0.115  0.739  1.0
  S  S8  1  0.115  0.624  0.739  1.0
  S  S9  1  0.376  0.376  0.261  1.0
[/CIF]
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The material structure described by MgTi(CuS)4 crystallizes in the tetragonal I-42m space group. Mg(1) is bonded to two equivalent Cu(2), four equivalent Cu(1), and four equivalent S(1) atoms to form distorted MgCu6S4 tetrahedra that share corners with four equivalent Mg(1)Cu6S4 tetrahedra, corners with four equivalent Cu(2)MgS4 tetrahedra, edges with two equivalent Cu(2)MgS4 tetrahedra, and faces with four equivalent Ti(1)Cu4S4 tetrahedra. Ti(1) is bonded to four equivalent Cu(1) and four equivalent S(1) atoms to form distorted TiCu4S4 tetrahedra that share corners with four equivalent Ti(1)Cu4S4 tetrahedra, corners with four equivalent Cu(2)MgS4 tetrahedra, edges with two equivalent Cu(2)MgS4 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 8-coordinate geometry to two equivalent Mg(1), two equivalent Ti(1), and four equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to one Mg(1) and four equivalent S(1) atoms to form distorted CuMgS4 tetrahedra that share corners with two equivalent Mg(1)Cu6S4 tetrahedra, corners with two equivalent Ti(1)Cu4S4 tetrahedra, corners with five equivalent Cu(2)MgS4 tetrahedra,  an edgeedge with one Mg(1)Cu6S4 tetrahedra, and  an edgeedge with one Ti(1)Cu4S4 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 file [CIF]
data_MgTi(CuS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.519
_cell_length_b   5.519
_cell_length_c   6.836
_cell_angle_alpha   113.808
_cell_angle_beta   113.808
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.974
_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  0.500  0.500  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.252  0.252  0.505  1.0
  Cu  Cu5  1  0.748  0.748  0.495  1.0
  S  S6  1  0.885  0.885  0.261  1.0
  S  S7  1  0.624  0.115  0.739  1.0
  S  S8  1  0.115  0.624  0.739  1.0
  S  S9  1  0.376  0.376  0.261  1.0
[/CIF]
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