The material described by MgCo4(NiS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a body-centered cubic geometry to two equivalent Co(1), two equivalent Co(2), two equivalent S(1), and two equivalent S(4) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Co site, Co(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(4) atoms. In the second Ni site, Ni(2) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to one Mg(1), one Co(1), two equivalent Co(2), and one Ni(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Co(2), two equivalent Co(1), and one Ni(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Co(1), two equivalent Co(2), and one Ni(2) atom. In the fourth S site, S(4) is bonded in a distorted linear geometry to one Mg(1), one Co(2), two equivalent Co(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_MgCo4(NiS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.984
_cell_length_b   6.979
_cell_length_c   6.984
_cell_angle_alpha   60.022
_cell_angle_beta   60.139
_cell_angle_gamma   60.022
_symmetry_Int_Tables_number   1
_cell_volume   241.056
_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  0.623  0.627  0.623  1.0
  Co  Co1  1  0.484  0.482  0.484  1.0
  Co  Co2  1  0.485  0.484  0.048  1.0
  Co  Co3  1  0.484  0.051  0.484  1.0
  Co  Co4  1  0.048  0.484  0.485  1.0
  Ni  Ni5  1  0.875  0.875  0.875  1.0
  Ni  Ni6  1  0.125  0.125  0.125  1.0
  S  S7  1  0.752  0.752  0.752  1.0
  S  S8  1  0.258  0.259  0.724  1.0
  S  S9  1  0.259  0.723  0.259  1.0
  S  S10  1  0.724  0.259  0.258  1.0
  S  S11  1  0.752  0.243  0.752  1.0
  S  S12  1  0.241  0.753  0.754  1.0
  S  S13  1  0.259  0.260  0.259  1.0
  S  S14  1  0.754  0.753  0.241  1.0
[/CIF]
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The material described by MgCo4(NiS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a body-centered cubic geometry to two equivalent Co(1), two equivalent Co(2), two equivalent S(1), and two equivalent S(4) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Co site, Co(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(4) atoms. In the second Ni site, Ni(2) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to one Mg(1), one Co(1), two equivalent Co(2), and one Ni(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Co(2), two equivalent Co(1), and one Ni(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Co(1), two equivalent Co(2), and one Ni(2) atom. In the fourth S site, S(4) is bonded in a distorted linear geometry to one Mg(1), one Co(2), two equivalent Co(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_MgCo4(NiS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.984
_cell_length_b   6.979
_cell_length_c   6.984
_cell_angle_alpha   60.022
_cell_angle_beta   60.139
_cell_angle_gamma   60.022
_symmetry_Int_Tables_number   1
_cell_volume   241.056
_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  0.623  0.627  0.623  1.0
  Co  Co1  1  0.484  0.482  0.484  1.0
  Co  Co2  1  0.485  0.484  0.048  1.0
  Co  Co3  1  0.484  0.051  0.484  1.0
  Co  Co4  1  0.048  0.484  0.485  1.0
  Ni  Ni5  1  0.875  0.875  0.875  1.0
  Ni  Ni6  1  0.125  0.125  0.125  1.0
  S  S7  1  0.752  0.752  0.752  1.0
  S  S8  1  0.258  0.259  0.724  1.0
  S  S9  1  0.259  0.723  0.259  1.0
  S  S10  1  0.724  0.259  0.258  1.0
  S  S11  1  0.752  0.243  0.752  1.0
  S  S12  1  0.241  0.753  0.754  1.0
  S  S13  1  0.259  0.260  0.259  1.0
  S  S14  1  0.754  0.753  0.241  1.0
[/CIF]
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