The compound described by MgZn2(CoS2)4 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with six equivalent Co(1)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Co site, Co(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CoS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third Co site, Co(3) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CoS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. Zn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ZnS6 octahedra that share corners with six equivalent Co(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Co(1), one Co(2), one Co(3), and one Zn(1) atom to form SMgZnCo3 square pyramids that share corners with two equivalent S(3)Zn2Co3 square pyramids, corners with seven equivalent S(1)MgZnCo3 square pyramids, edges with four equivalent S(2)MgZn2Co3 octahedra, edges with two equivalent S(1)MgZnCo3 square pyramids, and edges with two equivalent S(3)Zn2Co3 square pyramids. In the second S site, S(2) is bonded to one Mg(1), one Co(1), two equivalent Co(2), and two equivalent Zn(1) atoms to form SMgZn2Co3 octahedra that share corners with six equivalent S(2)MgZn2Co3 octahedra, edges with four equivalent S(3)Zn2Co3 square pyramids, and edges with eight equivalent S(1)MgZnCo3 square pyramids. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded to one Co(3), two equivalent Co(2), and two equivalent Zn(1) atoms to form SZn2Co3 square pyramids that share corners with four equivalent S(1)MgZnCo3 square pyramids, corners with five equivalent S(3)Zn2Co3 square pyramids, edges with four equivalent S(2)MgZn2Co3 octahedra, and edges with four equivalent S(1)MgZnCo3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZn2(CoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.930
_cell_length_b   6.937
_cell_length_c   6.837
_cell_angle_alpha   89.631
_cell_angle_beta   120.405
_cell_angle_gamma   119.961
_symmetry_Int_Tables_number   1
_cell_volume   231.841
_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  1.000  1.0
  Zn  Zn1  1  0.000  1.000  0.000  1.0
  Zn  Zn2  1  0.500  0.000  0.000  1.0
  Co  Co3  1  0.500  1.000  0.500  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.500  0.000  1.0
  Co  Co6  1  0.000  0.500  0.500  1.0
  S  S7  1  0.026  0.736  0.253  1.0
  S  S8  1  0.469  0.734  0.704  1.0
  S  S9  1  0.463  0.736  0.253  1.0
  S  S10  1  0.977  0.709  0.745  1.0
  S  S11  1  0.537  0.264  0.747  1.0
  S  S12  1  0.531  0.266  0.296  1.0
  S  S13  1  0.023  0.291  0.255  1.0
  S  S14  1  0.974  0.264  0.747  1.0
[/CIF]
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The compound described by MgZn2(CoS2)4 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with six equivalent Co(1)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Co site, Co(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CoS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third Co site, Co(3) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CoS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with four equivalent Co(2)S6 octahedra, and edges with four equivalent Zn(1)S6 octahedra. Zn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ZnS6 octahedra that share corners with six equivalent Co(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, edges with two equivalent Co(3)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Co(1), one Co(2), one Co(3), and one Zn(1) atom to form SMgZnCo3 square pyramids that share corners with two equivalent S(3)Zn2Co3 square pyramids, corners with seven equivalent S(1)MgZnCo3 square pyramids, edges with four equivalent S(2)MgZn2Co3 octahedra, edges with two equivalent S(1)MgZnCo3 square pyramids, and edges with two equivalent S(3)Zn2Co3 square pyramids. In the second S site, S(2) is bonded to one Mg(1), one Co(1), two equivalent Co(2), and two equivalent Zn(1) atoms to form SMgZn2Co3 octahedra that share corners with six equivalent S(2)MgZn2Co3 octahedra, edges with four equivalent S(3)Zn2Co3 square pyramids, and edges with eight equivalent S(1)MgZnCo3 square pyramids. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded to one Co(3), two equivalent Co(2), and two equivalent Zn(1) atoms to form SZn2Co3 square pyramids that share corners with four equivalent S(1)MgZnCo3 square pyramids, corners with five equivalent S(3)Zn2Co3 square pyramids, edges with four equivalent S(2)MgZn2Co3 octahedra, and edges with four equivalent S(1)MgZnCo3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZn2(CoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.930
_cell_length_b   6.937
_cell_length_c   6.837
_cell_angle_alpha   89.631
_cell_angle_beta   120.405
_cell_angle_gamma   119.961
_symmetry_Int_Tables_number   1
_cell_volume   231.841
_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  1.000  1.0
  Zn  Zn1  1  0.000  1.000  0.000  1.0
  Zn  Zn2  1  0.500  0.000  0.000  1.0
  Co  Co3  1  0.500  1.000  0.500  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.500  0.000  1.0
  Co  Co6  1  0.000  0.500  0.500  1.0
  S  S7  1  0.026  0.736  0.253  1.0
  S  S8  1  0.469  0.734  0.704  1.0
  S  S9  1  0.463  0.736  0.253  1.0
  S  S10  1  0.977  0.709  0.745  1.0
  S  S11  1  0.537  0.264  0.747  1.0
  S  S12  1  0.531  0.266  0.296  1.0
  S  S13  1  0.023  0.291  0.255  1.0
  S  S14  1  0.974  0.264  0.747  1.0
[/CIF]
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