The material described by MgCoS2 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. Co(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted edge-sharing CoS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Co(1) atoms. In the second S site, S(2) is bonded to three equivalent Mg(1) and three equivalent Co(1) atoms to form edge-sharing SMg3Co3 octahedra. is represented by the CIF card [CIF]
data_MgCoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.212
_cell_length_b   6.212
_cell_length_c   6.212
_cell_angle_alpha   32.777
_cell_angle_beta   32.777
_cell_angle_gamma   32.777
_symmetry_Int_Tables_number   1
_cell_volume   62.490
_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  0.833  0.833  0.833  1.0
  Co  Co1  1  0.998  0.998  0.998  1.0
  S  S2  1  0.598  0.598  0.598  1.0
  S  S3  1  0.403  0.403  0.403  1.0
[/CIF]
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The material described by MgCoS2 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. Co(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted edge-sharing CoS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Co(1) atoms. In the second S site, S(2) is bonded to three equivalent Mg(1) and three equivalent Co(1) atoms to form edge-sharing SMg3Co3 octahedra. is represented by the CIF card [CIF]
data_MgCoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.212
_cell_length_b   6.212
_cell_length_c   6.212
_cell_angle_alpha   32.777
_cell_angle_beta   32.777
_cell_angle_gamma   32.777
_symmetry_Int_Tables_number   1
_cell_volume   62.490
_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  0.833  0.833  0.833  1.0
  Co  Co1  1  0.998  0.998  0.998  1.0
  S  S2  1  0.598  0.598  0.598  1.0
  S  S3  1  0.403  0.403  0.403  1.0
[/CIF]
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