The compound described by MgCo4(NiS4)2 crystallizes in the trigonal R-3m space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1) and six equivalent S(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent S(2) atoms to form edge-sharing CoS6 octahedra. In the second Co site, Co(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form edge-sharing CoS6 octahedra. Ni(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(1), and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Co(2) and one Ni(1) atom to form distorted SCo3Ni trigonal pyramids that share corners with nine equivalent S(2)MgCo3Ni square pyramids, corners with three equivalent S(1)Co3Ni trigonal pyramids, and edges with three equivalent S(2)MgCo3Ni square pyramids. In the second S site, S(2) is bonded to one Mg(1), one Co(1), two equivalent Co(2), and one Ni(1) atom to form SMgCo3Ni square pyramids that share corners with six equivalent S(2)MgCo3Ni square pyramids, corners with three equivalent S(1)Co3Ni trigonal pyramids, edges with six equivalent S(2)MgCo3Ni square pyramids, and  an edgeedge with one S(1)Co3Ni trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo4(NiS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.903
_cell_length_b   6.903
_cell_length_c   6.903
_cell_angle_alpha   56.937
_cell_angle_beta   56.937
_cell_angle_gamma   56.937
_symmetry_Int_Tables_number   1
_cell_volume   216.130
_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  0.000  0.000  1.0
  Co  Co1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.861  0.861  0.861  1.0
  Ni  Ni6  1  0.139  0.139  0.139  1.0
  S  S7  1  0.736  0.736  0.736  1.0
  S  S8  1  0.264  0.264  0.719  1.0
  S  S9  1  0.264  0.719  0.264  1.0
  S  S10  1  0.719  0.264  0.264  1.0
  S  S11  1  0.736  0.281  0.736  1.0
  S  S12  1  0.281  0.736  0.736  1.0
  S  S13  1  0.264  0.264  0.264  1.0
  S  S14  1  0.736  0.736  0.281  1.0
[/CIF]
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The compound described by MgCo4(NiS4)2 crystallizes in the trigonal R-3m space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1) and six equivalent S(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent S(2) atoms to form edge-sharing CoS6 octahedra. In the second Co site, Co(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form edge-sharing CoS6 octahedra. Ni(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(1), and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Co(2) and one Ni(1) atom to form distorted SCo3Ni trigonal pyramids that share corners with nine equivalent S(2)MgCo3Ni square pyramids, corners with three equivalent S(1)Co3Ni trigonal pyramids, and edges with three equivalent S(2)MgCo3Ni square pyramids. In the second S site, S(2) is bonded to one Mg(1), one Co(1), two equivalent Co(2), and one Ni(1) atom to form SMgCo3Ni square pyramids that share corners with six equivalent S(2)MgCo3Ni square pyramids, corners with three equivalent S(1)Co3Ni trigonal pyramids, edges with six equivalent S(2)MgCo3Ni square pyramids, and  an edgeedge with one S(1)Co3Ni trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo4(NiS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.903
_cell_length_b   6.903
_cell_length_c   6.903
_cell_angle_alpha   56.937
_cell_angle_beta   56.937
_cell_angle_gamma   56.937
_symmetry_Int_Tables_number   1
_cell_volume   216.130
_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  0.000  0.000  1.0
  Co  Co1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.861  0.861  0.861  1.0
  Ni  Ni6  1  0.139  0.139  0.139  1.0
  S  S7  1  0.736  0.736  0.736  1.0
  S  S8  1  0.264  0.264  0.719  1.0
  S  S9  1  0.264  0.719  0.264  1.0
  S  S10  1  0.719  0.264  0.264  1.0
  S  S11  1  0.736  0.281  0.736  1.0
  S  S12  1  0.281  0.736  0.736  1.0
  S  S13  1  0.264  0.264  0.264  1.0
  S  S14  1  0.736  0.736  0.281  1.0
[/CIF]
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