The material described by Mg(CoS2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one Co(1), one Co(2), one Co(4), one S(1), one S(5), one S(6), one S(7), and one S(8) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one Mg(1), one S(1), one S(3), one S(4), one S(6), and one S(8) atom to form distorted CoMgS5 square pyramids that share corners with three equivalent Co(4)MgS5 octahedra, corners with two equivalent Co(3)S5 square pyramids, corners with three equivalent Co(2)MgS5 square pyramids,  a cornercorner with one S(3)Co3S tetrahedra, and  an edgeedge with one Co(4)MgS5 octahedra. The corner-sharing octahedral tilt angles range from 59-66°. In the second Co site, Co(2) is bonded to one Mg(1), one S(2), one S(3), one S(4), one S(5), and one S(7) atom to form CoMgS5 square pyramids that share corners with three equivalent Co(4)MgS5 octahedra, corners with three equivalent Co(1)MgS5 square pyramids, corners with four equivalent Co(3)S5 square pyramids, and  a cornercorner with one S(4)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 64-70°. In the third Co site, Co(3) is bonded to one S(2), one S(4), one S(5), one S(7), and one S(8) atom to form CoS5 square pyramids that share corners with two equivalent Co(4)MgS5 octahedra, corners with two equivalent Co(1)MgS5 square pyramids, corners with four equivalent Co(2)MgS5 square pyramids, and  a cornercorner with one S(4)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 69-70°. In the fourth Co site, Co(4) is bonded to one Mg(1), one S(1), one S(2), one S(3), one S(6), and one S(8) atom to form distorted CoMgS5 octahedra that share corners with two equivalent Co(3)S5 square pyramids, corners with three equivalent Co(1)MgS5 square pyramids, corners with three equivalent Co(2)MgS5 square pyramids,  a cornercorner with one S(3)Co3S tetrahedra, and  an edgeedge with one Co(1)MgS5 square pyramid. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), one Co(1), one Co(4), and one S(8) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Co(2), one Co(3), one Co(4), and one S(5) atom. In the third S site, S(3) is bonded to one Co(1), one Co(2), one Co(4), and one S(6) atom to form distorted SCo3S tetrahedra that share  a cornercorner with one Co(4)MgS5 octahedra,  a cornercorner with one Co(1)MgS5 square pyramid, and corners with two equivalent S(4)Co3S tetrahedra. The corner-sharing octahedral tilt angles are 81°. In the fourth S site, S(4) is bonded to one Co(1), one Co(2), one Co(3), and one S(7) atom to form distorted SCo3S tetrahedra that share  a cornercorner with one Co(2)MgS5 square pyramid,  a cornercorner with one Co(3)S5 square pyramid, and corners with two equivalent S(3)Co3S tetrahedra. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Mg(1), one Co(2), one Co(3), and one S(2) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(1), one Co(1), one Co(4), and one S(3) atom. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(2), one Co(3), and one S(4) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(3), one Co(4), and one S(1) atom. is represented by the CIF card [CIF]
data_Mg(CoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.343
_cell_length_b   5.379
_cell_length_c   7.469
_cell_angle_alpha   91.769
_cell_angle_beta   84.481
_cell_angle_gamma   90.113
_symmetry_Int_Tables_number   1
_cell_volume   213.567
_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  0.784  0.713  0.297  1.0
  Co  Co1  1  0.032  0.499  0.576  1.0
  Co  Co2  1  0.971  0.011  0.928  1.0
  Co  Co3  1  0.483  0.511  0.926  1.0
  Co  Co4  1  0.518  0.996  0.574  1.0
  S  S5  1  0.416  0.362  0.468  1.0
  S  S6  1  0.361  0.126  0.868  1.0
  S  S7  1  0.897  0.116  0.632  1.0
  S  S8  1  0.104  0.626  0.868  1.0
  S  S9  1  0.594  0.880  0.023  1.0
  S  S10  1  0.164  0.863  0.473  1.0
  S  S11  1  0.842  0.386  0.029  1.0
  S  S12  1  0.633  0.613  0.636  1.0
[/CIF]
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The material described by Mg(CoS2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one Co(1), one Co(2), one Co(4), one S(1), one S(5), one S(6), one S(7), and one S(8) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one Mg(1), one S(1), one S(3), one S(4), one S(6), and one S(8) atom to form distorted CoMgS5 square pyramids that share corners with three equivalent Co(4)MgS5 octahedra, corners with two equivalent Co(3)S5 square pyramids, corners with three equivalent Co(2)MgS5 square pyramids,  a cornercorner with one S(3)Co3S tetrahedra, and  an edgeedge with one Co(4)MgS5 octahedra. The corner-sharing octahedral tilt angles range from 59-66°. In the second Co site, Co(2) is bonded to one Mg(1), one S(2), one S(3), one S(4), one S(5), and one S(7) atom to form CoMgS5 square pyramids that share corners with three equivalent Co(4)MgS5 octahedra, corners with three equivalent Co(1)MgS5 square pyramids, corners with four equivalent Co(3)S5 square pyramids, and  a cornercorner with one S(4)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 64-70°. In the third Co site, Co(3) is bonded to one S(2), one S(4), one S(5), one S(7), and one S(8) atom to form CoS5 square pyramids that share corners with two equivalent Co(4)MgS5 octahedra, corners with two equivalent Co(1)MgS5 square pyramids, corners with four equivalent Co(2)MgS5 square pyramids, and  a cornercorner with one S(4)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 69-70°. In the fourth Co site, Co(4) is bonded to one Mg(1), one S(1), one S(2), one S(3), one S(6), and one S(8) atom to form distorted CoMgS5 octahedra that share corners with two equivalent Co(3)S5 square pyramids, corners with three equivalent Co(1)MgS5 square pyramids, corners with three equivalent Co(2)MgS5 square pyramids,  a cornercorner with one S(3)Co3S tetrahedra, and  an edgeedge with one Co(1)MgS5 square pyramid. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), one Co(1), one Co(4), and one S(8) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Co(2), one Co(3), one Co(4), and one S(5) atom. In the third S site, S(3) is bonded to one Co(1), one Co(2), one Co(4), and one S(6) atom to form distorted SCo3S tetrahedra that share  a cornercorner with one Co(4)MgS5 octahedra,  a cornercorner with one Co(1)MgS5 square pyramid, and corners with two equivalent S(4)Co3S tetrahedra. The corner-sharing octahedral tilt angles are 81°. In the fourth S site, S(4) is bonded to one Co(1), one Co(2), one Co(3), and one S(7) atom to form distorted SCo3S tetrahedra that share  a cornercorner with one Co(2)MgS5 square pyramid,  a cornercorner with one Co(3)S5 square pyramid, and corners with two equivalent S(3)Co3S tetrahedra. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Mg(1), one Co(2), one Co(3), and one S(2) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(1), one Co(1), one Co(4), and one S(3) atom. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(2), one Co(3), and one S(4) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Co(3), one Co(4), and one S(1) atom. is represented by the CIF card [CIF]
data_Mg(CoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.343
_cell_length_b   5.379
_cell_length_c   7.469
_cell_angle_alpha   91.769
_cell_angle_beta   84.481
_cell_angle_gamma   90.113
_symmetry_Int_Tables_number   1
_cell_volume   213.567
_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  0.784  0.713  0.297  1.0
  Co  Co1  1  0.032  0.499  0.576  1.0
  Co  Co2  1  0.971  0.011  0.928  1.0
  Co  Co3  1  0.483  0.511  0.926  1.0
  Co  Co4  1  0.518  0.996  0.574  1.0
  S  S5  1  0.416  0.362  0.468  1.0
  S  S6  1  0.361  0.126  0.868  1.0
  S  S7  1  0.897  0.116  0.632  1.0
  S  S8  1  0.104  0.626  0.868  1.0
  S  S9  1  0.594  0.880  0.023  1.0
  S  S10  1  0.164  0.863  0.473  1.0
  S  S11  1  0.842  0.386  0.029  1.0
  S  S12  1  0.633  0.613  0.636  1.0
[/CIF]
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