The material described by MgZr4(CuS4)2 crystallizes in the trigonal R-3m space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Cu(1) and six equivalent S(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form edge-sharing ZrS6 octahedra. In the second Zr site, Zr(2) is bonded to six equivalent S(1) atoms to form edge-sharing ZrS6 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 Zr(2), two equivalent Zr(1), and one Cu(1) atom to form a mixture of corner and edge-sharing SMgZr3Cu square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Zr(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZr4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.328
_cell_length_b   7.526
_cell_length_c   7.328
_cell_angle_alpha   60.864
_cell_angle_beta   60.000
_cell_angle_gamma   60.864
_symmetry_Int_Tables_number   1
_cell_volume   289.452
_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  0.000  0.500  0.000  1.0
  Zr  Zr1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  Zr  Zr3  1  0.000  0.500  0.500  1.0
  Zr  Zr4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.862  0.913  0.862  1.0
  Cu  Cu6  1  0.138  0.087  0.138  1.0
  S  S7  1  0.750  0.751  0.750  1.0
  S  S8  1  0.250  0.249  0.752  1.0
  S  S9  1  0.255  0.735  0.255  1.0
  S  S10  1  0.752  0.249  0.250  1.0
  S  S11  1  0.745  0.265  0.745  1.0
  S  S12  1  0.248  0.751  0.750  1.0
  S  S13  1  0.250  0.249  0.250  1.0
  S  S14  1  0.750  0.751  0.248  1.0
[/CIF]
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The material described by MgZr4(CuS4)2 crystallizes in the trigonal R-3m space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Cu(1) and six equivalent S(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form edge-sharing ZrS6 octahedra. In the second Zr site, Zr(2) is bonded to six equivalent S(1) atoms to form edge-sharing ZrS6 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 Zr(2), two equivalent Zr(1), and one Cu(1) atom to form a mixture of corner and edge-sharing SMgZr3Cu square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Zr(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZr4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.328
_cell_length_b   7.526
_cell_length_c   7.328
_cell_angle_alpha   60.864
_cell_angle_beta   60.000
_cell_angle_gamma   60.864
_symmetry_Int_Tables_number   1
_cell_volume   289.452
_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  0.000  0.500  0.000  1.0
  Zr  Zr1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  Zr  Zr3  1  0.000  0.500  0.500  1.0
  Zr  Zr4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.862  0.913  0.862  1.0
  Cu  Cu6  1  0.138  0.087  0.138  1.0
  S  S7  1  0.750  0.751  0.750  1.0
  S  S8  1  0.250  0.249  0.752  1.0
  S  S9  1  0.255  0.735  0.255  1.0
  S  S10  1  0.752  0.249  0.250  1.0
  S  S11  1  0.745  0.265  0.745  1.0
  S  S12  1  0.248  0.751  0.750  1.0
  S  S13  1  0.250  0.249  0.250  1.0
  S  S14  1  0.750  0.751  0.248  1.0
[/CIF]
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