The material described by Mg(CoS2)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one S(5), one S(6), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Co(2)S6 octahedra, corners with three equivalent Co(3)S6 octahedra, and corners with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form CoS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, and edges with two equivalent Co(3)S6 octahedra. In the second Co site, Co(2) is bonded to one S(2), one S(5), two equivalent S(1), and two equivalent S(3) atoms to form CoS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Co(3)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. In the third Co site, Co(3) is bonded to one S(4), one S(6), two equivalent S(1), and two equivalent S(3) atoms to form CoS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Co(2)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing SMgCo3 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Co(2) and two equivalent Co(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Co(3) and two equivalent Co(1) atoms. In the fifth S site, S(5) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing SMgCo3 tetrahedra. In the sixth S site, S(6) is bonded to one Mg(1), one Co(3), and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing SMgCo3 tetrahedra. is represented by the CIF file [CIF]
data_Mg(CoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.831
_cell_length_b   6.913
_cell_length_c   6.867
_cell_angle_alpha   59.794
_cell_angle_beta   59.350
_cell_angle_gamma   59.616
_symmetry_Int_Tables_number   1
_cell_volume   227.138
_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  0.870  0.879  0.873  1.0
  Co  Co1  1  0.498  0.005  0.498  1.0
  Co  Co2  1  0.009  0.497  0.496  1.0
  Co  Co3  1  0.497  0.498  0.007  1.0
  Co  Co4  1  0.498  0.499  0.498  1.0
  S  S5  1  0.733  0.732  0.732  1.0
  S  S6  1  0.269  0.268  0.696  1.0
  S  S7  1  0.267  0.701  0.267  1.0
  S  S8  1  0.694  0.269  0.269  1.0
  S  S9  1  0.267  0.265  0.266  1.0
  S  S10  1  0.734  0.732  0.302  1.0
  S  S11  1  0.302  0.733  0.733  1.0
  S  S12  1  0.733  0.303  0.732  1.0
[/CIF]
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The material described by Mg(CoS2)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one S(5), one S(6), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Co(2)S6 octahedra, corners with three equivalent Co(3)S6 octahedra, and corners with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form CoS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, and edges with two equivalent Co(3)S6 octahedra. In the second Co site, Co(2) is bonded to one S(2), one S(5), two equivalent S(1), and two equivalent S(3) atoms to form CoS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Co(3)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. In the third Co site, Co(3) is bonded to one S(4), one S(6), two equivalent S(1), and two equivalent S(3) atoms to form CoS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Co(2)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing SMgCo3 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Co(2) and two equivalent Co(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Co(3) and two equivalent Co(1) atoms. In the fifth S site, S(5) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing SMgCo3 tetrahedra. In the sixth S site, S(6) is bonded to one Mg(1), one Co(3), and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing SMgCo3 tetrahedra. is represented by the CIF file [CIF]
data_Mg(CoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.831
_cell_length_b   6.913
_cell_length_c   6.867
_cell_angle_alpha   59.794
_cell_angle_beta   59.350
_cell_angle_gamma   59.616
_symmetry_Int_Tables_number   1
_cell_volume   227.138
_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  0.870  0.879  0.873  1.0
  Co  Co1  1  0.498  0.005  0.498  1.0
  Co  Co2  1  0.009  0.497  0.496  1.0
  Co  Co3  1  0.497  0.498  0.007  1.0
  Co  Co4  1  0.498  0.499  0.498  1.0
  S  S5  1  0.733  0.732  0.732  1.0
  S  S6  1  0.269  0.268  0.696  1.0
  S  S7  1  0.267  0.701  0.267  1.0
  S  S8  1  0.694  0.269  0.269  1.0
  S  S9  1  0.267  0.265  0.266  1.0
  S  S10  1  0.734  0.732  0.302  1.0
  S  S11  1  0.302  0.733  0.733  1.0
  S  S12  1  0.733  0.303  0.732  1.0
[/CIF]
.