The structure described by MgZr4(CuS4)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. Zr(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Zr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Zr(1) and one Cu(2) 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   7.679
_cell_length_b   7.679
_cell_length_c   7.679
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   320.198
_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  0.625  0.625  0.625  1.0
  Zr  Zr1  1  0.480  0.480  0.061  1.0
  Zr  Zr2  1  0.480  0.480  0.480  1.0
  Zr  Zr3  1  0.061  0.480  0.480  1.0
  Zr  Zr4  1  0.480  0.061  0.480  1.0
  Cu  Cu5  1  0.875  0.875  0.875  1.0
  Cu  Cu6  1  0.125  0.125  0.125  1.0
  S  S7  1  0.747  0.747  0.747  1.0
  S  S8  1  0.248  0.248  0.756  1.0
  S  S9  1  0.248  0.756  0.248  1.0
  S  S10  1  0.756  0.248  0.248  1.0
  S  S11  1  0.747  0.258  0.747  1.0
  S  S12  1  0.258  0.747  0.747  1.0
  S  S13  1  0.248  0.248  0.248  1.0
  S  S14  1  0.747  0.747  0.258  1.0
[/CIF]
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The structure described by MgZr4(CuS4)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. Zr(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Zr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Zr(1) and one Cu(2) 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   7.679
_cell_length_b   7.679
_cell_length_c   7.679
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   320.198
_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  0.625  0.625  0.625  1.0
  Zr  Zr1  1  0.480  0.480  0.061  1.0
  Zr  Zr2  1  0.480  0.480  0.480  1.0
  Zr  Zr3  1  0.061  0.480  0.480  1.0
  Zr  Zr4  1  0.480  0.061  0.480  1.0
  Cu  Cu5  1  0.875  0.875  0.875  1.0
  Cu  Cu6  1  0.125  0.125  0.125  1.0
  S  S7  1  0.747  0.747  0.747  1.0
  S  S8  1  0.248  0.248  0.756  1.0
  S  S9  1  0.248  0.756  0.248  1.0
  S  S10  1  0.756  0.248  0.248  1.0
  S  S11  1  0.747  0.258  0.747  1.0
  S  S12  1  0.258  0.747  0.747  1.0
  S  S13  1  0.248  0.248  0.248  1.0
  S  S14  1  0.747  0.747  0.258  1.0
[/CIF]
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