The material structure described by MgCu2(IrS2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to two equivalent Cu(1) and six equivalent S(1) atoms to form distorted MgCu2S6 hexagonal bipyramids that share corners with six equivalent Ir(1)S6 octahedra, corners with six equivalent S(1)MgCuIr3 square pyramids, corners with two equivalent S(2)CuIr3 trigonal pyramids, and edges with six equivalent Ir(2)S6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to six equivalent S(1) atoms to form IrS6 octahedra that share corners with six equivalent Mg(1)Cu2S6 hexagonal bipyramids and edges with six equivalent Ir(2)S6 octahedra. In the second Ir site, Ir(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form IrS6 octahedra that share edges with two equivalent Mg(1)Cu2S6 hexagonal bipyramids, edges with two equivalent Ir(1)S6 octahedra, and edges with four equivalent Ir(2)S6 octahedra. Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ir(1), two equivalent Ir(2), and one Cu(1) atom to form SMgCuIr3 square pyramids that share  a cornercorner with one Mg(1)Cu2S6 hexagonal bipyramid, corners with six equivalent S(1)MgCuIr3 square pyramids, corners with three equivalent S(2)CuIr3 trigonal pyramids, edges with six equivalent S(1)MgCuIr3 square pyramids, and  an edgeedge with one S(2)CuIr3 trigonal pyramid. In the second S site, S(2) is bonded to three equivalent Ir(2) and one Cu(1) atom to form distorted SCuIr3 trigonal pyramids that share  a cornercorner with one Mg(1)Cu2S6 hexagonal bipyramid, corners with nine equivalent S(1)MgCuIr3 square pyramids, corners with three equivalent S(2)CuIr3 trigonal pyramids, and edges with three equivalent S(1)MgCuIr3 square pyramids. is represented by the CIF card [CIF]
data_MgCu2(IrS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.216
_cell_length_b   7.061
_cell_length_c   7.063
_cell_angle_alpha   119.990
_cell_angle_beta   119.267
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.291
_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  0.375  0.125  0.250  1.0
  Cu  Cu1  1  0.795  0.265  0.530  1.0
  Cu  Cu2  1  0.955  0.985  0.970  1.0
  Ir  Ir3  1  0.875  0.625  0.250  1.0
  Ir  Ir4  1  0.375  0.625  0.250  1.0
  Ir  Ir5  1  0.375  0.625  0.750  1.0
  Ir  Ir6  1  0.375  0.125  0.750  1.0
  S  S7  1  0.137  0.862  0.723  1.0
  S  S8  1  0.579  0.860  0.719  1.0
  S  S9  1  0.171  0.390  0.781  1.0
  S  S10  1  0.613  0.388  0.777  1.0
  S  S11  1  0.137  0.414  0.276  1.0
  S  S12  1  0.137  0.862  0.276  1.0
  S  S13  1  0.613  0.388  0.224  1.0
  S  S14  1  0.613  0.836  0.224  1.0
[/CIF]
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The material structure described by MgCu2(IrS2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to two equivalent Cu(1) and six equivalent S(1) atoms to form distorted MgCu2S6 hexagonal bipyramids that share corners with six equivalent Ir(1)S6 octahedra, corners with six equivalent S(1)MgCuIr3 square pyramids, corners with two equivalent S(2)CuIr3 trigonal pyramids, and edges with six equivalent Ir(2)S6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to six equivalent S(1) atoms to form IrS6 octahedra that share corners with six equivalent Mg(1)Cu2S6 hexagonal bipyramids and edges with six equivalent Ir(2)S6 octahedra. In the second Ir site, Ir(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form IrS6 octahedra that share edges with two equivalent Mg(1)Cu2S6 hexagonal bipyramids, edges with two equivalent Ir(1)S6 octahedra, and edges with four equivalent Ir(2)S6 octahedra. Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ir(1), two equivalent Ir(2), and one Cu(1) atom to form SMgCuIr3 square pyramids that share  a cornercorner with one Mg(1)Cu2S6 hexagonal bipyramid, corners with six equivalent S(1)MgCuIr3 square pyramids, corners with three equivalent S(2)CuIr3 trigonal pyramids, edges with six equivalent S(1)MgCuIr3 square pyramids, and  an edgeedge with one S(2)CuIr3 trigonal pyramid. In the second S site, S(2) is bonded to three equivalent Ir(2) and one Cu(1) atom to form distorted SCuIr3 trigonal pyramids that share  a cornercorner with one Mg(1)Cu2S6 hexagonal bipyramid, corners with nine equivalent S(1)MgCuIr3 square pyramids, corners with three equivalent S(2)CuIr3 trigonal pyramids, and edges with three equivalent S(1)MgCuIr3 square pyramids. is represented by the CIF card [CIF]
data_MgCu2(IrS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.216
_cell_length_b   7.061
_cell_length_c   7.063
_cell_angle_alpha   119.990
_cell_angle_beta   119.267
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.291
_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  0.375  0.125  0.250  1.0
  Cu  Cu1  1  0.795  0.265  0.530  1.0
  Cu  Cu2  1  0.955  0.985  0.970  1.0
  Ir  Ir3  1  0.875  0.625  0.250  1.0
  Ir  Ir4  1  0.375  0.625  0.250  1.0
  Ir  Ir5  1  0.375  0.625  0.750  1.0
  Ir  Ir6  1  0.375  0.125  0.750  1.0
  S  S7  1  0.137  0.862  0.723  1.0
  S  S8  1  0.579  0.860  0.719  1.0
  S  S9  1  0.171  0.390  0.781  1.0
  S  S10  1  0.613  0.388  0.777  1.0
  S  S11  1  0.137  0.414  0.276  1.0
  S  S12  1  0.137  0.862  0.276  1.0
  S  S13  1  0.613  0.388  0.224  1.0
  S  S14  1  0.613  0.836  0.224  1.0
[/CIF]
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